IMPPAT Phytochemical information: 
9-(Methylsulfonyl)nonylamine

9-(Methylsulfonyl)nonylamine
Summary

SMILES: NCCCCCCCCCS(=O)(=O)C
InChI: InChI=1S/C10H23NO2S/c1-14(12,13)10-8-6-4-2-3-5-7-9-11/h2-11H2,1H3
InChIKey: KPWVOGVVWHEBEG-UHFFFAOYSA-N
DeepSMILES: NCCCCCCCCCS=O)=O)C
Functional groups: CN; CS(C)(=O)=O
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Organosulfur compounds
ClassyFire Class: Sulfonyls
ClassyFire Subclass: Sulfones
Synonymous chemical names:
9-(methylsulfonyl)nonylamine
External chemical identifiers:
CID:CID_101417644; ZINC:ZINC000014593418
Chemical structure download


9-(Methylsulfonyl)nonylamine
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 221.37
Log P RDKit 1.72
Topological polar surface area (Å2) RDKit 60.16
Number of hydrogen bond acceptors RDKit 3
Number of hydrogen bond donors RDKit 1
Number of carbon atoms RDKit 10
Number of heavy atoms RDKit 14
Number of heteroatoms RDKit 4
Number of nitrogen atoms RDKit 1
Number of sulfur atoms RDKit 1
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 0
Number of sp3 hybridized carbon atoms RDKit 10
Shape complexity RDKit 1
Number of rotatable bonds RDKit 9
Number of aliphatic carbocycles RDKit 0
Number of aliphatic heterocycles RDKit 0
Number of aliphatic rings RDKit 0
Number of aromatic carbocycles RDKit 0
Number of aromatic heterocycles RDKit 0
Number of aromatic rings RDKit 0
Total number of rings RDKit 0
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 0


9-(Methylsulfonyl)nonylamine
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 Bad
GSK 4/400 filter RDKit Good
Weighted quantitative estimate of drug-likeness (QEDw) score RDKit 0.603056


9-(Methylsulfonyl)nonylamine
ADME properties
Property nameToolProperty value
Bioavailability score SwissADME 0.55
Solubility class [ESOL] SwissADME Very soluble
Solubility class [Silicos-IT] SwissADME Soluble
Blood Brain Barrier permeation SwissADME Yes
Gastrointestinal absorption SwissADME High
Log Kp (Skin permeation, cm/s) SwissADME -6.44
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