4-chloro-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzene-1-sulfonamide

• ChemBase ID: 43286
• Molecular Formular: C13H17ClN2O3S
• Molecular Mass: 316.80368
• Monoisotopic Mass: 316.06484109
• SMILES: S(=O)(=O)(c1ccc(cc1)Cl)NCCCN1C(=O)CCC1
• Canonical SMILES: Clc1ccc(cc1)S(=O)(=O)NCCCN1CCCC1=O
• InChI: InChI=1S/C13H17ClN2O3S/c14-11-4-6-12(7-5-11)20(18,19)15-8-2-10-16-9-1-3-13(16)17/h4-7,15H,1-3,8-10H2
• InChIKey: ANKYSPAPZXZRKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzene-1-sulfonamide
• IUPAC Traditional name: 4-chloro-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzenesulfonamide
• Synonyms: 4-chloro-N-[3-(2-oxo-1-pyrrolidinyl)propyl]benzenesulfonamide; 4-Chloro-N-[3-(2-oxo-1-pyrrolidinyl)propyl]-benzenesulfonamide

Database IDs

• MDL Number: MFCD01185588
• PubChem SID: 162048049
• PubChem CID: 2361133

CALCULATED PROPERTIES

• Acid pKa: 9.632126
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.9394701
• LogD (pH = 7.4): 0.9372516
• Log P: 0.9394989
• Molar Refractivity: 77.9684 cm^3
• Polarizability: 30.924868 Å^3
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 122 - 124 °C; 122-124°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%