(6S)-2-[[4-[benzyl(methyl)sulfamoyl]benzoyl]amino]-N,6-dimethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C26H29N3O4S2 — CID 41140023

About (6S)-2-[[4-[benzyl(methyl)sulfamoyl]benzoyl]amino]-N,6-dimethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

(6S)-2-[[4-[benzyl(methyl)sulfamoyl]benzoyl]amino]-N,6-dimethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 41140023) has the molecular formula C26H29N3O4S2 and a molecular weight of 511.67 g/mol. Its IUPAC name is (6S)-2-[[4-[benzyl(methyl)sulfamoyl]benzoyl]amino]-N,6-dimethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

• Compound Name: (6S)-2-[[4-[benzyl(methyl)sulfamoyl]benzoyl]amino]-N,6-dimethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• PubChem CID: 41140023
• Molecular Formula: C26H29N3O4S2
• Molecular Weight: 511.67 g/mol
• Exact Mass: 511.16
• IUPAC Name: (6S)-2-[[4-[benzyl(methyl)sulfamoyl]benzoyl]amino]-N,6-dimethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• SMILES: CNC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N(C)Cc3ccccc3)cc2)sc2c1CC[C@H](C)C2
• InChI: InChI=1S/C26H29N3O4S2/c1-17-9-14-21-22(15-17)34-26(23(21)25(31)27-2)28-24(30)19-10-12-20(13-11-19)35(32,33)29(3)16-18-7-5-4-6-8-18/h4-8,10-13,17H,9,14-16H2,1-3H3,(H,27,31)(H,28,30)/t17-/m0/s1
• InChIKey: ISCYTACRZMTIBY-KRWDZBQOSA-N
• XLogP: 4.31
• TPSA: 95.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.67
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (6S)-2-[[4-[benzyl(methyl)sulfamoyl]benzoyl]amino]-N,6-dimethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The IUPAC name of (6S)-2-[[4-[benzyl(methyl)sulfamoyl]benzoyl]amino]-N,6-dimethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 41140023) is (6S)-2-[[4-[benzyl(methyl)sulfamoyl]benzoyl]amino]-N,6-dimethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

What is the SMILES notation for (6S)-2-[[4-[benzyl(methyl)sulfamoyl]benzoyl]amino]-N,6-dimethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The canonical SMILES for (6S)-2-[[4-[benzyl(methyl)sulfamoyl]benzoyl]amino]-N,6-dimethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is CNC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N(C)Cc3ccccc3)cc2)sc2c1CC[C@H](C)C2.

What is the InChIKey of (6S)-2-[[4-[benzyl(methyl)sulfamoyl]benzoyl]amino]-N,6-dimethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The InChIKey is ISCYTACRZMTIBY-KRWDZBQOSA-N. The full InChI is InChI=1S/C26H29N3O4S2/c1-17-9-14-21-22(15-17)34-26(23(21)25(31)27-2)28-24(30)19-10-12-20(13-11-19)35(32,33)29(3)16-18-7-5-4-6-8-18/h4-8,10-13,17H,9,14-16H2,1-3H3,(H,27,31)(H,28,30)/t17-/m0/s1.

What are the key properties of (6S)-2-[[4-[benzyl(methyl)sulfamoyl]benzoyl]amino]-N,6-dimethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

(6S)-2-[[4-[benzyl(methyl)sulfamoyl]benzoyl]amino]-N,6-dimethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 511.67 g/mol, XLogP of 4.31, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-2-[[4-[benzyl(methyl)sulfamoyl]benzoyl]amino]-N,6-dimethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 41140023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).