N-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-2-hydroxy-5-[(3-nitrophenyl)sulfonylamino]benzamide

C23H22N4O8S2 — CID 42959846

About N-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-2-hydroxy-5-[(3-nitrophenyl)sulfonylamino]benzamide

N-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-2-hydroxy-5-[(3-nitrophenyl)sulfonylamino]benzamide (PubChem CID 42959846) has the molecular formula C23H22N4O8S2 and a molecular weight of 546.58 g/mol. Its IUPAC name is N-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-2-hydroxy-5-[(3-nitrophenyl)sulfonylamino]benzamide.

Molecular Properties

• Compound Name: N-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-2-hydroxy-5-[(3-nitrophenyl)sulfonylamino]benzamide
• PubChem CID: 42959846
• Molecular Formula: C23H22N4O8S2
• Molecular Weight: 546.58 g/mol
• Exact Mass: 546.09
• IUPAC Name: N-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-2-hydroxy-5-[(3-nitrophenyl)sulfonylamino]benzamide
• SMILES: O=C(NCCS(=O)(=O)N1CCc2ccccc21)c1cc(NS(=O)(=O)c2cccc([N+](=O)[O-])c2)ccc1O
• InChI: InChI=1S/C23H22N4O8S2/c28-22-9-8-17(25-37(34,35)19-6-3-5-18(15-19)27(30)31)14-20(22)23(29)24-11-13-36(32,33)26-12-10-16-4-1-2-7-21(16)26/h1-9,14-15,25,28H,10-13H2,(H,24,29)
• InChIKey: BDDIKCQCWMTFKT-UHFFFAOYSA-N
• XLogP: 2.22
• TPSA: 176.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.58
LogP ≤ 5	2.22
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'sulfonamide_B(41)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'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 N-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-2-hydroxy-5-[(3-nitrophenyl)sulfonylamino]benzamide?

The IUPAC name of N-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-2-hydroxy-5-[(3-nitrophenyl)sulfonylamino]benzamide (CID 42959846) is N-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-2-hydroxy-5-[(3-nitrophenyl)sulfonylamino]benzamide.

What is the SMILES notation for N-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-2-hydroxy-5-[(3-nitrophenyl)sulfonylamino]benzamide?

The canonical SMILES for N-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-2-hydroxy-5-[(3-nitrophenyl)sulfonylamino]benzamide is O=C(NCCS(=O)(=O)N1CCc2ccccc21)c1cc(NS(=O)(=O)c2cccc([N+](=O)[O-])c2)ccc1O.

What is the InChIKey of N-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-2-hydroxy-5-[(3-nitrophenyl)sulfonylamino]benzamide?

The InChIKey is BDDIKCQCWMTFKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O8S2/c28-22-9-8-17(25-37(34,35)19-6-3-5-18(15-19)27(30)31)14-20(22)23(29)24-11-13-36(32,33)26-12-10-16-4-1-2-7-21(16)26/h1-9,14-15,25,28H,10-13H2,(H,24,29).

What are the key properties of N-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-2-hydroxy-5-[(3-nitrophenyl)sulfonylamino]benzamide?

N-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-2-hydroxy-5-[(3-nitrophenyl)sulfonylamino]benzamide has a molecular weight of 546.58 g/mol, XLogP of 2.22, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-2-hydroxy-5-[(3-nitrophenyl)sulfonylamino]benzamide is sourced from PubChem (CID 42959846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).