2-[N-(butan-2-yl)2-chloropyridine-3-sulfonamido]acetic acid

• ChemBase ID: 243592
• Molecular Formular: C11H15ClN2O4S
• Molecular Mass: 306.7658
• Monoisotopic Mass: 306.04410565
• SMILES: S(=O)(=O)(c1c(nccc1)Cl)N(CC(=O)O)C(CC)C
• Canonical SMILES: CCC(N(S(=O)(=O)c1cccnc1Cl)CC(=O)O)C
• InChI: InChI=1S/C11H15ClN2O4S/c1-3-8(2)14(7-10(15)16)19(17,18)9-5-4-6-13-11(9)12/h4-6,8H,3,7H2,1-2H3,(H,15,16)
• InChIKey: SUEJAPSGBQTIOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[N-(butan-2-yl)2-chloropyridine-3-sulfonamido]acetic acid
• IUPAC Traditional name: [N-(sec-butyl)2-chloropyridine-3-sulfonamido]acetic acid
• Synonyms: 2-[N-(butan-2-yl)2-chloropyridine-3-sulfonamido]acetic acid

Database IDs

• MDL Number: MFCD12525669
• PubChem SID: 164299502
• PubChem CID: 54925460

CALCULATED PROPERTIES

• Acid pKa: 2.940491
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.1094314
• LogD (pH = 7.4): -2.0741773
• Log P: 1.4070668
• Molar Refractivity: 71.4945 cm^3
• Polarizability: 28.395948 Å^3
• Polar Surface Area: 87.57 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.71

Product Information

• Purity: 95%