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

• ChemBase ID: 43284
• Molecular Formular: C13H17ClN2O3S
• Molecular Mass: 316.80368
• Monoisotopic Mass: 316.06484109
• SMILES: S(=O)(=O)(c1c(Cl)cccc1)NCCCN1C(=O)CCC1
• Canonical SMILES: O=C1CCCN1CCCNS(=O)(=O)c1ccccc1Cl
• InChI: InChI=1S/C13H17ClN2O3S/c14-11-5-1-2-6-12(11)20(18,19)15-8-4-10-16-9-3-7-13(16)17/h1-2,5-6,15H,3-4,7-10H2
• InChIKey: YSTHLLATMWKUEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02556659
• PubChem SID: 162048047
• PubChem CID: 3868622

CALCULATED PROPERTIES

• Acid pKa: 9.085603
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.9393986
• LogD (pH = 7.4): 0.9316529
• Log P: 0.9394989
• Molar Refractivity: 77.9684 cm^3
• Polarizability: 30.946564 Å^3
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 60 - 62 °C; 60-62°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%