N-[2-chloro-5-[(2-methoxyphenyl)sulfamoyl]phenyl]-3-nitro-4-pyrrolidin-1-ylbenzamide

C24H23ClN4O6S — CID 3602525

About N-[2-chloro-5-[(2-methoxyphenyl)sulfamoyl]phenyl]-3-nitro-4-pyrrolidin-1-ylbenzamide

N-[2-chloro-5-[(2-methoxyphenyl)sulfamoyl]phenyl]-3-nitro-4-pyrrolidin-1-ylbenzamide (PubChem CID 3602525) has the molecular formula C24H23ClN4O6S and a molecular weight of 530.99 g/mol. Its IUPAC name is N-[2-chloro-5-[(2-methoxyphenyl)sulfamoyl]phenyl]-3-nitro-4-pyrrolidin-1-ylbenzamide.

Molecular Properties

• Compound Name: N-[2-chloro-5-[(2-methoxyphenyl)sulfamoyl]phenyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
• PubChem CID: 3602525
• Molecular Formula: C24H23ClN4O6S
• Molecular Weight: 530.99 g/mol
• Exact Mass: 530.10
• IUPAC Name: N-[2-chloro-5-[(2-methoxyphenyl)sulfamoyl]phenyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
• SMILES: COc1ccccc1NS(=O)(=O)c1ccc(Cl)c(NC(=O)c2ccc(N3CCCC3)c([N+](=O)[O-])c2)c1
• InChI: InChI=1S/C24H23ClN4O6S/c1-35-23-7-3-2-6-19(23)27-36(33,34)17-9-10-18(25)20(15-17)26-24(30)16-8-11-21(22(14-16)29(31)32)28-12-4-5-13-28/h2-3,6-11,14-15,27H,4-5,12-13H2,1H3,(H,26,30)
• InChIKey: WUVXXLYWHIVFCF-UHFFFAOYSA-N
• XLogP: 4.91
• TPSA: 130.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.99
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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 N-[2-chloro-5-[(2-methoxyphenyl)sulfamoyl]phenyl]-3-nitro-4-pyrrolidin-1-ylbenzamide?

The IUPAC name of N-[2-chloro-5-[(2-methoxyphenyl)sulfamoyl]phenyl]-3-nitro-4-pyrrolidin-1-ylbenzamide (CID 3602525) is N-[2-chloro-5-[(2-methoxyphenyl)sulfamoyl]phenyl]-3-nitro-4-pyrrolidin-1-ylbenzamide.

What is the SMILES notation for N-[2-chloro-5-[(2-methoxyphenyl)sulfamoyl]phenyl]-3-nitro-4-pyrrolidin-1-ylbenzamide?

The canonical SMILES for N-[2-chloro-5-[(2-methoxyphenyl)sulfamoyl]phenyl]-3-nitro-4-pyrrolidin-1-ylbenzamide is COc1ccccc1NS(=O)(=O)c1ccc(Cl)c(NC(=O)c2ccc(N3CCCC3)c([N+](=O)[O-])c2)c1.

What is the InChIKey of N-[2-chloro-5-[(2-methoxyphenyl)sulfamoyl]phenyl]-3-nitro-4-pyrrolidin-1-ylbenzamide?

The InChIKey is WUVXXLYWHIVFCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClN4O6S/c1-35-23-7-3-2-6-19(23)27-36(33,34)17-9-10-18(25)20(15-17)26-24(30)16-8-11-21(22(14-16)29(31)32)28-12-4-5-13-28/h2-3,6-11,14-15,27H,4-5,12-13H2,1H3,(H,26,30).

What are the key properties of N-[2-chloro-5-[(2-methoxyphenyl)sulfamoyl]phenyl]-3-nitro-4-pyrrolidin-1-ylbenzamide?

N-[2-chloro-5-[(2-methoxyphenyl)sulfamoyl]phenyl]-3-nitro-4-pyrrolidin-1-ylbenzamide has a molecular weight of 530.99 g/mol, XLogP of 4.91, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-chloro-5-[(2-methoxyphenyl)sulfamoyl]phenyl]-3-nitro-4-pyrrolidin-1-ylbenzamide is sourced from PubChem (CID 3602525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).