2-chloro-1-{2,5-dimethyl-1-[3-(morpholine-4-sulfonyl)phenyl]-1H-pyrrol-3-yl}ethan-1-one

• ChemBase ID: 231770
• Molecular Formular: C18H21ClN2O4S
• Molecular Mass: 396.88834
• Monoisotopic Mass: 396.09105584
• SMILES: S(=O)(=O)(N1CCOCC1)c1cc(n2c(c(cc2C)C(=O)CCl)C)ccc1
• Canonical SMILES: ClCC(=O)c1cc(n(c1C)c1cccc(c1)S(=O)(=O)N1CCOCC1)C
• InChI: InChI=1S/C18H21ClN2O4S/c1-13-10-17(18(22)12-19)14(2)21(13)15-4-3-5-16(11-15)26(23,24)20-6-8-25-9-7-20/h3-5,10-11H,6-9,12H2,1-2H3
• InChIKey: AQGQGXJINFPOMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1-{2,5-dimethyl-1-[3-(morpholine-4-sulfonyl)phenyl]-1H-pyrrol-3-yl}ethan-1-one
• IUPAC Traditional name: 2-chloro-1-{2,5-dimethyl-1-[3-(morpholine-4-sulfonyl)phenyl]pyrrol-3-yl}ethanone
• Synonyms: 2-Chloro-1-{2,5-dimethyl-1-[3-(morpholine-4-sulfonyl)-phenyl]-1H-pyrrol-3-yl}-ethanone

Database IDs

• MDL Number: MFCD03982015
• PubChem SID: 164287680
• PubChem CID: 2366620

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• Acid pKa: 15.319771
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.274
• LogD (pH = 7.4): 1.274
• Log P: 1.274
• Molar Refractivity: 112.2916 cm^3
• Polarizability: 40.04388 Å^3
• Polar Surface Area: 68.61 Å^2
• Rotatable Bonds: 4

PROPERTIES

Physical Property

• Melting Point: 171 - 173°C
• Hydrophobicity(logP): 3.006

Product Information

• Purity: 95%