1-hydroxy-3-(4-nitrophenyl)sulfonyl-1-oxido-N-(2-piperidin-1-ylethyl)-2,3-dihydro-1-benzothiophene-4-carboxamide

C22H26N3O7S2- — CID 173240422

About 1-hydroxy-3-(4-nitrophenyl)sulfonyl-1-oxido-N-(2-piperidin-1-ylethyl)-2,3-dihydro-1-benzothiophene-4-carboxamide

1-hydroxy-3-(4-nitrophenyl)sulfonyl-1-oxido-N-(2-piperidin-1-ylethyl)-2,3-dihydro-1-benzothiophene-4-carboxamide (PubChem CID 173240422) has the molecular formula C22H26N3O7S2- and a molecular weight of 508.60 g/mol. Its IUPAC name is 1-hydroxy-3-(4-nitrophenyl)sulfonyl-1-oxido-N-(2-piperidin-1-ylethyl)-2,3-dihydro-1-benzothiophene-4-carboxamide.

Molecular Properties

• Compound Name: 1-hydroxy-3-(4-nitrophenyl)sulfonyl-1-oxido-N-(2-piperidin-1-ylethyl)-2,3-dihydro-1-benzothiophene-4-carboxamide
• PubChem CID: 173240422
• Molecular Formula: C22H26N3O7S2-
• Molecular Weight: 508.60 g/mol
• Exact Mass: 508.12
• IUPAC Name: 1-hydroxy-3-(4-nitrophenyl)sulfonyl-1-oxido-N-(2-piperidin-1-ylethyl)-2,3-dihydro-1-benzothiophene-4-carboxamide
• SMILES: O=C(NCCN1CCCCC1)c1cccc2c1C(S(=O)(=O)c1ccc([N+](=O)[O-])cc1)CS2([O-])O
• InChI: InChI=1S/C22H27N3O7S2/c26-22(23-11-14-24-12-2-1-3-13-24)18-5-4-6-19-21(18)20(15-33(19,29)30)34(31,32)17-9-7-16(8-10-17)25(27)28/h4-10,20,29-30H,1-3,11-15H2,(H,23,26)/p-1
• InChIKey: MEGNSMBHIRSMAP-UHFFFAOYSA-M
• XLogP: 3.11
• TPSA: 152.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.60
LogP ≤ 5	3.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-hydroxy-3-(4-nitrophenyl)sulfonyl-1-oxido-N-(2-piperidin-1-ylethyl)-2,3-dihydro-1-benzothiophene-4-carboxamide?

The IUPAC name of 1-hydroxy-3-(4-nitrophenyl)sulfonyl-1-oxido-N-(2-piperidin-1-ylethyl)-2,3-dihydro-1-benzothiophene-4-carboxamide (CID 173240422) is 1-hydroxy-3-(4-nitrophenyl)sulfonyl-1-oxido-N-(2-piperidin-1-ylethyl)-2,3-dihydro-1-benzothiophene-4-carboxamide.

What is the SMILES notation for 1-hydroxy-3-(4-nitrophenyl)sulfonyl-1-oxido-N-(2-piperidin-1-ylethyl)-2,3-dihydro-1-benzothiophene-4-carboxamide?

The canonical SMILES for 1-hydroxy-3-(4-nitrophenyl)sulfonyl-1-oxido-N-(2-piperidin-1-ylethyl)-2,3-dihydro-1-benzothiophene-4-carboxamide is O=C(NCCN1CCCCC1)c1cccc2c1C(S(=O)(=O)c1ccc([N+](=O)[O-])cc1)CS2([O-])O.

What is the InChIKey of 1-hydroxy-3-(4-nitrophenyl)sulfonyl-1-oxido-N-(2-piperidin-1-ylethyl)-2,3-dihydro-1-benzothiophene-4-carboxamide?

The InChIKey is MEGNSMBHIRSMAP-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H27N3O7S2/c26-22(23-11-14-24-12-2-1-3-13-24)18-5-4-6-19-21(18)20(15-33(19,29)30)34(31,32)17-9-7-16(8-10-17)25(27)28/h4-10,20,29-30H,1-3,11-15H2,(H,23,26)/p-1.

What are the key properties of 1-hydroxy-3-(4-nitrophenyl)sulfonyl-1-oxido-N-(2-piperidin-1-ylethyl)-2,3-dihydro-1-benzothiophene-4-carboxamide?

1-hydroxy-3-(4-nitrophenyl)sulfonyl-1-oxido-N-(2-piperidin-1-ylethyl)-2,3-dihydro-1-benzothiophene-4-carboxamide has a molecular weight of 508.60 g/mol, XLogP of 3.11, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-hydroxy-3-(4-nitrophenyl)sulfonyl-1-oxido-N-(2-piperidin-1-ylethyl)-2,3-dihydro-1-benzothiophene-4-carboxamide is sourced from PubChem (CID 173240422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).