4-chloro-N-[3-(pyrrolidin-1-yl)propyl]benzene-1-sulfonamide

• ChemBase ID: 43429
• Molecular Formular: C13H19ClN2O2S
• Molecular Mass: 302.82016
• Monoisotopic Mass: 302.08557654
• SMILES: S(=O)(=O)(c1ccc(cc1)Cl)NCCCN1CCCC1
• Canonical SMILES: Clc1ccc(cc1)S(=O)(=O)NCCCN1CCCC1
• InChI: InChI=1S/C13H19ClN2O2S/c14-12-4-6-13(7-5-12)19(17,18)15-8-3-11-16-9-1-2-10-16/h4-7,15H,1-3,8-11H2
• InChIKey: BXFBDKLJKXNQEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-N-[3-(pyrrolidin-1-yl)propyl]benzene-1-sulfonamide
• IUPAC Traditional name: 4-chloro-N-[3-(pyrrolidin-1-yl)propyl]benzenesulfonamide
• Synonyms: 4-chloro-N-[3-(1-pyrrolidinyl)propyl]benzenesulfonamide; 4-Chloro-N-[3-(1-pyrrolidinyl)propyl]-benzenesulfonamide

Database IDs

• MDL Number: MFCD02557035
• PubChem SID: 162048192
• PubChem CID: 8843127

CALCULATED PROPERTIES

• Acid pKa: 9.658343
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.931356
• LogD (pH = 7.4): 0.8272388
• Log P: 1.7103894
• Molar Refractivity: 78.3429 cm^3
• Polarizability: 31.18283 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 52 - 54 °C; 52-54°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%