3-amino-N-(2,5-dichlorophenyl)-4-(morpholin-4-yl)benzene-1-sulfonamide

• ChemBase ID: 229511
• Molecular Formular: C16H17Cl2N3O3S
• Molecular Mass: 402.29548
• Monoisotopic Mass: 401.03676778
• SMILES: S(=O)(=O)(Nc1cc(ccc1Cl)Cl)c1cc(c(N2CCOCC2)cc1)N
• Canonical SMILES: Clc1ccc(c(c1)NS(=O)(=O)c1ccc(c(c1)N)N1CCOCC1)Cl
• InChI: InChI=1S/C16H17Cl2N3O3S/c17-11-1-3-13(18)15(9-11)20-25(22,23)12-2-4-16(14(19)10-12)21-5-7-24-8-6-21/h1-4,9-10,20H,5-8,19H2
• InChIKey: MWXMCPKBDFXORT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-N-(2,5-dichlorophenyl)-4-(morpholin-4-yl)benzene-1-sulfonamide
• IUPAC Traditional name: 3-amino-N-(2,5-dichlorophenyl)-4-(morpholin-4-yl)benzenesulfonamide
• Synonyms: 3-Amino-N-(2,5-dichloro-phenyl)-4-morpholin-4-yl-benzenesulfonamide

Database IDs

• MDL Number: MFCD02704357
• PubChem SID: 164285421
• PubChem CID: 3866644

CALCULATED PROPERTIES

• Acid pKa: 9.20395
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.7294579
• LogD (pH = 7.4): 2.7236261
• Log P: 2.7296178
• Molar Refractivity: 100.7033 cm^3
• Polarizability: 38.643402 Å^3
• Polar Surface Area: 84.66 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.718

Product Information

• Purity: 95%