N-(2-chloroacetyl)-1-methyl-4-(morpholine-4-sulfonyl)-1H-pyrrole-2-carboxamide

• ChemBase ID: 254876
• Molecular Formular: C12H16ClN3O5S
• Molecular Mass: 349.79054
• Monoisotopic Mass: 349.04991931
• SMILES: S(=O)(=O)(c1cc(n(c1)C)C(=O)NC(=O)CCl)N1CCOCC1
• Canonical SMILES: ClCC(=O)NC(=O)c1cc(cn1C)S(=O)(=O)N1CCOCC1
• InChI: InChI=1S/C12H16ClN3O5S/c1-15-8-9(6-10(15)12(18)14-11(17)7-13)22(19,20)16-2-4-21-5-3-16/h6,8H,2-5,7H2,1H3,(H,14,17,18)
• InChIKey: NPNTTXBIIUFHFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-chloroacetyl)-1-methyl-4-(morpholine-4-sulfonyl)-1H-pyrrole-2-carboxamide
• IUPAC Traditional name: N-(2-chloroacetyl)-1-methyl-4-(morpholine-4-sulfonyl)pyrrole-2-carboxamide
• Synonyms: N-(chloroacetyl)-1-methyl-4-(morpholin-4-ylsulfonyl)-1H-pyrrole-2-carboxamide

Database IDs

• MDL Number: MFCD09863411
• PubChem SID: 164310786
• PubChem CID: 28818988

CALCULATED PROPERTIES

• Acid pKa: 9.3359785
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.59197384
• LogD (pH = 7.4): -0.5968576
• Log P: -0.591718
• Molar Refractivity: 80.0143 cm^3
• Polarizability: 31.120216 Å^3
• Polar Surface Area: 97.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 229 - 231°C
• Hydrophobicity(logP): 0.325

Product Information

• Purity: 95%