4-chloro-3-(morpholine-4-sulfonyl)aniline

• ChemBase ID: 229486
• Molecular Formular: C10H13ClN2O3S
• Molecular Mass: 276.73982
• Monoisotopic Mass: 276.03354097
• SMILES: S(=O)(=O)(c1cc(N)ccc1Cl)N1CCOCC1
• Canonical SMILES: Clc1ccc(cc1S(=O)(=O)N1CCOCC1)N
• InChI: InChI=1S/C10H13ClN2O3S/c11-9-2-1-8(12)7-10(9)17(14,15)13-3-5-16-6-4-13/h1-2,7H,3-6,12H2
• InChIKey: HJHVNNNCRKMFLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-3-(morpholine-4-sulfonyl)aniline
• IUPAC Traditional name: 4-chloro-3-(morpholine-4-sulfonyl)aniline
• Synonyms: 4-Chloro-3-(morpholine-4-sulfonyl)-phenylamine; 4-Chloro-3-(morpholinosulfonyl)aniline

Database IDs

• CAS Number: 325724-68-3
• MDL Number: MFCD02696242
• PubChem SID: 164285396
• PubChem CID: 3158001

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.5831216
• LogD (pH = 7.4): 0.5832454
• Log P: 0.583247
• Molar Refractivity: 66.589 cm^3
• Polarizability: 26.071308 Å^3
• Polar Surface Area: 72.63 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 157 - 159°C
• Hydrophobicity(logP): 1.067

Product Information

• Purity: 95%; 95+%