3-(4-methylbenzenesulfonamido)propyl N-(pyridin-4-yl)carbamate

• ChemBase ID: 5215
• Molecular Formular: C16H19N3O4S
• Molecular Mass: 349.40476
• Monoisotopic Mass: 349.1096271
• SMILES: O=C(Nc1ccncc1)OCCCNS(=O)(=O)c1ccc(C)cc1
• Canonical SMILES: O=C(Nc1ccncc1)OCCCNS(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1S/C16H19N3O4S/c1-13-3-5-15(6-4-13)24(21,22)18-9-2-12-23-16(20)19-14-7-10-17-11-8-14/h3-8,10-11,18H,2,9,12H2,1H3,(H,17,19,20)
• InChIKey: ITYCDQJBLCTIID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-methylbenzenesulfonamido)propyl N-(pyridin-4-yl)carbamate
• IUPAC Traditional name: 3-(4-methylbenzenesulfonamido)propyl N-(pyridin-4-yl)carbamate
• Synonyms: 3-{[(4-methylphenyl)sulfonyl]amino}propyl pyridin-4-ylcarbamate

Database IDs

• PubChem SID: 99444043; 160968644
• PubChem CID: 3236724

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.401922
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.7351103
• LogD (pH = 7.4): 1.8158343
• Log P: 1.8173838
• Molar Refractivity: 91.4379 cm^3
• Polarizability: 35.359215 Å^3
• Polar Surface Area: 97.39 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 0.94
• LOG S: -4.06
• Solubility (Water): 3.08e-02 g/l

DETAILS

DrugBank - DB07572

Drug information: experimental