N-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-3-[(2-methoxy-5-nitrophenyl)sulfamoyl]benzamide

C26H27ClN4O6S — CID 166387283

About N-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-3-[(2-methoxy-5-nitrophenyl)sulfamoyl]benzamide

N-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-3-[(2-methoxy-5-nitrophenyl)sulfamoyl]benzamide (PubChem CID 166387283) has the molecular formula C26H27ClN4O6S and a molecular weight of 559.04 g/mol. Its IUPAC name is N-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-3-[(2-methoxy-5-nitrophenyl)sulfamoyl]benzamide.

Molecular Properties

• Compound Name: N-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-3-[(2-methoxy-5-nitrophenyl)sulfamoyl]benzamide
• PubChem CID: 166387283
• Molecular Formula: C26H27ClN4O6S
• Molecular Weight: 559.04 g/mol
• Exact Mass: 558.13
• IUPAC Name: N-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-3-[(2-methoxy-5-nitrophenyl)sulfamoyl]benzamide
• SMILES: COc1ccc([N+](=O)[O-])cc1NS(=O)(=O)c1cccc(C(=O)NCC2CCN(c3cc(Cl)ccc3C)C2)c1
• InChI: InChI=1S/C26H27ClN4O6S/c1-17-6-7-20(27)13-24(17)30-11-10-18(16-30)15-28-26(32)19-4-3-5-22(12-19)38(35,36)29-23-14-21(31(33)34)8-9-25(23)37-2/h3-9,12-14,18,29H,10-11,15-16H2,1-2H3,(H,28,32)
• InChIKey: VYYYFUJZDDSLKK-UHFFFAOYSA-N
• XLogP: 4.62
• TPSA: 130.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.04
LogP ≤ 5	4.62
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-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-3-[(2-methoxy-5-nitrophenyl)sulfamoyl]benzamide?

The IUPAC name of N-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-3-[(2-methoxy-5-nitrophenyl)sulfamoyl]benzamide (CID 166387283) is N-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-3-[(2-methoxy-5-nitrophenyl)sulfamoyl]benzamide.

What is the SMILES notation for N-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-3-[(2-methoxy-5-nitrophenyl)sulfamoyl]benzamide?

The canonical SMILES for N-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-3-[(2-methoxy-5-nitrophenyl)sulfamoyl]benzamide is COc1ccc([N+](=O)[O-])cc1NS(=O)(=O)c1cccc(C(=O)NCC2CCN(c3cc(Cl)ccc3C)C2)c1.

What is the InChIKey of N-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-3-[(2-methoxy-5-nitrophenyl)sulfamoyl]benzamide?

The InChIKey is VYYYFUJZDDSLKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClN4O6S/c1-17-6-7-20(27)13-24(17)30-11-10-18(16-30)15-28-26(32)19-4-3-5-22(12-19)38(35,36)29-23-14-21(31(33)34)8-9-25(23)37-2/h3-9,12-14,18,29H,10-11,15-16H2,1-2H3,(H,28,32).

What are the key properties of N-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-3-[(2-methoxy-5-nitrophenyl)sulfamoyl]benzamide?

N-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-3-[(2-methoxy-5-nitrophenyl)sulfamoyl]benzamide has a molecular weight of 559.04 g/mol, XLogP of 4.62, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-3-[(2-methoxy-5-nitrophenyl)sulfamoyl]benzamide is sourced from PubChem (CID 166387283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).