(5S)-5-methyl-N-[4-[methyl(propan-2-yl)sulfamoyl]phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

C20H26N2O3S2 — CID 9224077

About (5S)-5-methyl-N-[4-[methyl(propan-2-yl)sulfamoyl]phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

(5S)-5-methyl-N-[4-[methyl(propan-2-yl)sulfamoyl]phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide (PubChem CID 9224077) has the molecular formula C20H26N2O3S2 and a molecular weight of 406.57 g/mol. Its IUPAC name is (5S)-5-methyl-N-[4-[methyl(propan-2-yl)sulfamoyl]phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide.

Molecular Properties

• Compound Name: (5S)-5-methyl-N-[4-[methyl(propan-2-yl)sulfamoyl]phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
• PubChem CID: 9224077
• Molecular Formula: C20H26N2O3S2
• Molecular Weight: 406.57 g/mol
• Exact Mass: 406.14
• IUPAC Name: (5S)-5-methyl-N-[4-[methyl(propan-2-yl)sulfamoyl]phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
• SMILES: CC(C)N(C)S(=O)(=O)c1ccc(NC(=O)c2cc3c(s2)CC[C@H](C)C3)cc1
• InChI: InChI=1S/C20H26N2O3S2/c1-13(2)22(4)27(24,25)17-8-6-16(7-9-17)21-20(23)19-12-15-11-14(3)5-10-18(15)26-19/h6-9,12-14H,5,10-11H2,1-4H3,(H,21,23)/t14-/m0/s1
• InChIKey: UINWWCWBVYAENE-AWEZNQCLSA-N
• XLogP: 4.15
• TPSA: 66.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	406.57
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (5S)-5-methyl-N-[4-[methyl(propan-2-yl)sulfamoyl]phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?

The IUPAC name of (5S)-5-methyl-N-[4-[methyl(propan-2-yl)sulfamoyl]phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide (CID 9224077) is (5S)-5-methyl-N-[4-[methyl(propan-2-yl)sulfamoyl]phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide.

What is the SMILES notation for (5S)-5-methyl-N-[4-[methyl(propan-2-yl)sulfamoyl]phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?

The canonical SMILES for (5S)-5-methyl-N-[4-[methyl(propan-2-yl)sulfamoyl]phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide is CC(C)N(C)S(=O)(=O)c1ccc(NC(=O)c2cc3c(s2)CC[C@H](C)C3)cc1.

What is the InChIKey of (5S)-5-methyl-N-[4-[methyl(propan-2-yl)sulfamoyl]phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?

The InChIKey is UINWWCWBVYAENE-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H26N2O3S2/c1-13(2)22(4)27(24,25)17-8-6-16(7-9-17)21-20(23)19-12-15-11-14(3)5-10-18(15)26-19/h6-9,12-14H,5,10-11H2,1-4H3,(H,21,23)/t14-/m0/s1.

What are the key properties of (5S)-5-methyl-N-[4-[methyl(propan-2-yl)sulfamoyl]phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?

(5S)-5-methyl-N-[4-[methyl(propan-2-yl)sulfamoyl]phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide has a molecular weight of 406.57 g/mol, XLogP of 4.15, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-5-methyl-N-[4-[methyl(propan-2-yl)sulfamoyl]phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 9224077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).