3-amino-4-chloro-N-cyclopropylbenzene-1-sulfonamide

• ChemBase ID: 265181
• Molecular Formular: C9H11ClN2O2S
• Molecular Mass: 246.71384
• Monoisotopic Mass: 246.02297628
• SMILES: S(=O)(=O)(c1cc(c(cc1)Cl)N)NC1CC1
• Canonical SMILES: Clc1ccc(cc1N)S(=O)(=O)NC1CC1
• InChI: InChI=1S/C9H11ClN2O2S/c10-8-4-3-7(5-9(8)11)15(13,14)12-6-1-2-6/h3-6,12H,1-2,11H2
• InChIKey: SXDQWWXNRZJEBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-4-chloro-N-cyclopropylbenzene-1-sulfonamide
• IUPAC Traditional name: 3-amino-4-chloro-N-cyclopropylbenzenesulfonamide
• Synonyms: 3-amino-4-chloro-N-cyclopropylbenzene-1-sulfonamide

Database IDs

• MDL Number: MFCD09900778
• PubChem SID: 164321091
• PubChem CID: 24270880

CALCULATED PROPERTIES

• Acid pKa: 9.694258
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.043597
• LogD (pH = 7.4): 1.0416871
• Log P: 1.043636
• Molar Refractivity: 59.829 cm^3
• Polarizability: 23.493973 Å^3
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 125 - 127°C
• Hydrophobicity(logP): 1.673

Product Information

• Purity: 95%