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

• ChemBase ID: 49578
• Molecular Formular: C11H15ClN2O2S
• Molecular Mass: 274.767
• Monoisotopic Mass: 274.05427641
• SMILES: S(=O)(=O)(c1cc(c(cc1)Cl)N)NC1CCCC1
• Canonical SMILES: Clc1ccc(cc1N)S(=O)(=O)NC1CCCC1
• InChI: InChI=1S/C11H15ClN2O2S/c12-10-6-5-9(7-11(10)13)17(15,16)14-8-3-1-2-4-8/h5-8,14H,1-4,13H2
• InChIKey: UJKTTXWFFXVMKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-4-chloro-N-cyclopentylbenzene-1-sulfonamide
• IUPAC Traditional name: 3-amino-4-chloro-N-cyclopentylbenzenesulfonamide
• Synonyms: 3-Amino-4-chloro-N-cyclopentylbenzenesulfonamide

Database IDs

• MDL Number: MFCD09900833
• PubChem SID: 162054341
• PubChem CID: 24270935

CALCULATED PROPERTIES

• Acid pKa: 9.694264
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.9327315
• LogD (pH = 7.4): 1.9308245
• Log P: 1.9327732
• Molar Refractivity: 69.031 cm^3
• Polarizability: 27.149487 Å^3
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.493

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%