3-chloro-N-cycloheptylbenzene-1-sulfonamide

• ChemBase ID: 250960
• Molecular Formular: C13H18ClNO2S
• Molecular Mass: 287.80552
• Monoisotopic Mass: 287.0746775
• SMILES: S(=O)(=O)(NC1CCCCCC1)c1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)S(=O)(=O)NC1CCCCCC1
• InChI: InChI=1S/C13H18ClNO2S/c14-11-6-5-9-13(10-11)18(16,17)15-12-7-3-1-2-4-8-12/h5-6,9-10,12,15H,1-4,7-8H2
• InChIKey: JRHKHMMUKGPGBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-N-cycloheptylbenzene-1-sulfonamide
• IUPAC Traditional name: 3-chloro-N-cycloheptylbenzenesulfonamide
• Synonyms: 3-chloro-N-cycloheptylbenzene-1-sulfonamide

Database IDs

• MDL Number: MFCD04633101
• PubChem SID: 164306870
• PubChem CID: 2415602

CALCULATED PROPERTIES

• Acid pKa: 9.4671755
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.650795
• LogD (pH = 7.4): 3.6475558
• Log P: 3.6508365
• Molar Refractivity: 73.5326 cm^3
• Polarizability: 29.650005 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.526

Product Information

• Purity: 95%