2-(4-bromo-3-methylbenzenesulfonamido)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

• ChemBase ID: 256635
• Molecular Formular: C17H19BrN2O3S2
• Molecular Mass: 443.37836
• Monoisotopic Mass: 442.00204648
• SMILES: c1(c(c2c(s1)CC(CC2)C)C(=O)N)NS(=O)(=O)c1cc(c(cc1)Br)C
• Canonical SMILES: CC1CCc2c(C1)sc(c2C(=O)N)NS(=O)(=O)c1ccc(c(c1)C)Br
• InChI: InChI=1S/C17H19BrN2O3S2/c1-9-3-5-12-14(7-9)24-17(15(12)16(19)21)20-25(22,23)11-4-6-13(18)10(2)8-11/h4,6,8-9,20H,3,5,7H2,1-2H3,(H2,19,21)
• InChIKey: FDZTWWJZJFJFMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-bromo-3-methylbenzenesulfonamido)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• IUPAC Traditional name: 2-(4-bromo-3-methylbenzenesulfonamido)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• Synonyms: 2-{[(4-bromo-3-methylphenyl)sulfonyl]amino}-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

Database IDs

• MDL Number: MFCD04941580
• PubChem SID: 164312545
• PubChem CID: 4831086

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.3885655
• LogD (pH = 7.4): 3.830536
• Log P: 4.411876
• Molar Refractivity: 102.8672 cm^3
• Polarizability: 39.69264 Å^3
• Polar Surface Area: 89.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 6.7028513

PROPERTIES

Physical Property

• Melting Point: 218 - 220°C
• Hydrophobicity(logP): 5.354

Product Information

• Purity: 95%