IMPPAT Phytochemical information: 
5-({[(2-Methylphenyl)sulfonyl]carbamoyl}amino)pyridine-2-Sulfonamide
5-({[(2-Methylphenyl)sulfonyl]carbamoyl}amino)pyridine-2-Sulfonamide
Summary

SMILES: O=C(NS(=O)(=O)c1ccccc1C)Nc1ccc(nc1)S(=O)(=O)N
InChI: InChI=1S/C13H14N4O5S2/c1-9-4-2-3-5-11(9)24(21,22)17-13(18)16-10-6-7-12(15-8-10)23(14,19)20/h2-8H,1H3,(H2,14,19,20)(H2,16,17,18)
InChIKey: FSPCZTCUVKLQSU-UHFFFAOYSA-N
DeepSMILES: O=CNS=O)=O)cccccc6C)))))))))Nccccnc6))S=O)=O)N
Scaffold Graph/Node/Bond level: O=C(Nc1cccnc1)NS(=O)(=O)c1ccccc1
Scaffold Graph/Node level: OC(NC1CCCNC1)NS(O)(O)C1CCCCC1
Scaffold Graph level: CC(CC1CCCCC1)CC(C)(C)C1CCCCC1
Functional groups: cNC(=O)NS(c)(=O)=O; cnc; cS(N)(=O)=O
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Organoheterocyclic compounds
ClassyFire Class: Pyridines and derivatives
ClassyFire Subclass: Pyridinesulfonamides
Synonymous chemical names:
mb-4
External chemical identifiers:
CID:CID_74766011; ChEMBL:CHEMBL3354127; ZINC:ZINC000098209166
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
5-({[(2-Methylphenyl)sulfonyl]carbamoyl}amino)pyridine-2-Sulfonamide
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 370.41
Log P RDKit 0.55
Topological polar surface area (Å2) RDKit 148.32
Number of hydrogen bond acceptors RDKit 6
Number of hydrogen bond donors RDKit 3
Number of carbon atoms RDKit 13
Number of heavy atoms RDKit 24
Number of heteroatoms RDKit 11
Number of nitrogen atoms RDKit 4
Number of sulfur atoms RDKit 2
Number of chiral carbon atoms RDKit 0
Stereochemical complexity RDKit 0
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 12
Number of sp3 hybridized carbon atoms RDKit 1
Shape complexity RDKit 0.08
Number of rotatable bonds RDKit 4
Number of aliphatic carbocycles RDKit 0
Number of aliphatic heterocycles RDKit 0
Number of aliphatic rings RDKit 0
Number of aromatic carbocycles RDKit 1
Number of aromatic heterocycles RDKit 1
Number of aromatic rings RDKit 2
Total number of rings RDKit 2
Number of saturated carbocycles RDKit 0
Number of saturated heterocycles RDKit 0
Number of saturated rings RDKit 0
Number of Smallest Set of Smallest Rings (SSSR) RDKit 2
5-({[(2-Methylphenyl)sulfonyl]carbamoyl}amino)pyridine-2-Sulfonamide
Drug-likeness properties
Property nameToolProperty value
Number of Lipinski’s rule of 5 violations RDKit 0
Lipinski’s rule of 5 filter RDKit Passed
Number of Ghose filter violations RDKit 0
Ghose filter RDKit Passed
Veber filter RDKit Good
Pfizer 3/75 filter RDKit Good
GSK 4/400 filter RDKit Good
Weighted quantitative estimate of drug-likeness (QEDw) score RDKit 0.715379
5-({[(2-Methylphenyl)sulfonyl]carbamoyl}amino)pyridine-2-Sulfonamide
ADME properties
Property nameToolProperty value
Bioavailability score SwissADME 0.55
Solubility class [ESOL] SwissADME Soluble
Solubility class [Silicos-IT] SwissADME Moderately soluble
Blood Brain Barrier permeation SwissADME No
Gastrointestinal absorption SwissADME Low
Log Kp (Skin permeation, cm/s) SwissADME -7.99
Number of PAINS structural alerts SwissADME 0
Number of Brenk structural alerts SwissADME 0
CYP1A2 inhibitor SwissADME No
CYP2C19 inhibitor SwissADME No
CYP2C9 inhibitor SwissADME No
CYP2D6 inhibitor SwissADME No
CYP3A4 inhibitor SwissADME No
P-glycoprotein substrate SwissADME No