3-chloro-N-[2-chloro-5-(pyrrolidine-1-sulfonyl)phenyl]propanamide

• ChemBase ID: 252729
• Molecular Formular: C13H16Cl2N2O3S
• Molecular Mass: 351.24874
• Monoisotopic Mass: 350.02586874
• SMILES: S(=O)(=O)(c1cc(NC(=O)CCCl)c(cc1)Cl)N1CCCC1
• Canonical SMILES: ClCCC(=O)Nc1cc(ccc1Cl)S(=O)(=O)N1CCCC1
• InChI: InChI=1S/C13H16Cl2N2O3S/c14-6-5-13(18)16-12-9-10(3-4-11(12)15)21(19,20)17-7-1-2-8-17/h3-4,9H,1-2,5-8H2,(H,16,18)
• InChIKey: VFMXOAWGDZGRPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-N-[2-chloro-5-(pyrrolidine-1-sulfonyl)phenyl]propanamide
• IUPAC Traditional name: 3-chloro-N-[2-chloro-5-(pyrrolidine-1-sulfonyl)phenyl]propanamide
• Synonyms: 3-chloro-N-[2-chloro-5-(pyrrolidin-1-ylsulfonyl)phenyl]propanamide

Database IDs

• MDL Number: MFCD11505352
• PubChem SID: 164308639
• PubChem CID: 39869344

CALCULATED PROPERTIES

• Acid pKa: 12.38487
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0485377
• LogD (pH = 7.4): 2.0485334
• Log P: 2.0485377
• Molar Refractivity: 84.6707 cm^3
• Polarizability: 32.816643 Å^3
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.995

Product Information

• Purity: 95%