4-chloro-N-(2,2-diethoxyethyl)-N-(4-fluorophenyl)benzene-1-sulfonamide

• ChemBase ID: 95357
• Molecular Formular: C18H21ClFNO4S
• Molecular Mass: 401.8800432
• Monoisotopic Mass: 401.08638506
• SMILES: S(=O)(=O)(c1ccc(cc1)Cl)N(c1ccc(cc1)F)CC(OCC)OCC
• Canonical SMILES: CCOC(CN(S(=O)(=O)c1ccc(cc1)Cl)c1ccc(cc1)F)OCC
• InChI: InChI=1S/C18H21ClFNO4S/c1-3-24-18(25-4-2)13-21(16-9-7-15(20)8-10-16)26(22,23)17-11-5-14(19)6-12-17/h5-12,18H,3-4,13H2,1-2H3
• InChIKey: COFUGEOFQPKSAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-N-(2,2-diethoxyethyl)-N-(4-fluorophenyl)benzene-1-sulfonamide
• IUPAC Traditional name: 4-chloro-N-(2,2-diethoxyethyl)-N-(4-fluorophenyl)benzenesulfonamide
• Synonyms: N1-(2,2-diethoxyethyl)-N1-(4-fluorophenyl)-4-chlorobenzene-1-sulphonamide

Database IDs

• MDL Number: MFCD00106791
• PubChem SID: 162082006
• PubChem CID: 2779636

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.376877
• LogD (pH = 7.4): 4.376877
• Log P: 4.376877
• Molar Refractivity: 99.1299 cm^3
• Polarizability: 39.241383 Å^3
• Polar Surface Area: 55.84 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true