4-chloro-N-[2-(dimethylamino)ethyl]-3-nitrobenzene-1-sulfonamide

• ChemBase ID: 234278
• Molecular Formular: C10H14ClN3O4S
• Molecular Mass: 307.75386
• Monoisotopic Mass: 307.03935462
• SMILES: S(=O)(=O)(c1cc([N+](=O)[O-])c(cc1)Cl)NCCN(C)C
• Canonical SMILES: CN(CCNS(=O)(=O)c1ccc(c(c1)[N+](=O)[O-])Cl)C
• InChI: InChI=1S/C10H14ClN3O4S/c1-13(2)6-5-12-19(17,18)8-3-4-9(11)10(7-8)14(15)16/h3-4,7,12H,5-6H2,1-2H3
• InChIKey: TZBCQPREQVMHBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-N-[2-(dimethylamino)ethyl]-3-nitrobenzene-1-sulfonamide
• IUPAC Traditional name: 4-chloro-N-[2-(dimethylamino)ethyl]-3-nitrobenzenesulfonamide
• Synonyms: 4-chloro-N-[2-(dimethylamino)ethyl]-3-nitrobenzenesulfonamide

Database IDs

• MDL Number: MFCD06357404
• PubChem SID: 164290188
• PubChem CID: 3703122

CALCULATED PROPERTIES

• Acid pKa: 9.198265
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.62762845
• LogD (pH = 7.4): 1.0043789
• Log P: 1.2217891
• Molar Refractivity: 73.2612 cm^3
• Polarizability: 28.42579 Å^3
• Polar Surface Area: 95.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 88 - 90°C
• Hydrophobicity(logP): 2.326

Product Information

• Purity: 95%