cyclopentyl 2,6-dimethyl-4-(3-nitrophenyl)-5-[2-(propan-2-ylsulfamoyl)acetyl]-3,4-dihydropyridine-3-carboxylate

C24H31N3O7S — CID 54464863

About cyclopentyl 2,6-dimethyl-4-(3-nitrophenyl)-5-[2-(propan-2-ylsulfamoyl)acetyl]-3,4-dihydropyridine-3-carboxylate

cyclopentyl 2,6-dimethyl-4-(3-nitrophenyl)-5-[2-(propan-2-ylsulfamoyl)acetyl]-3,4-dihydropyridine-3-carboxylate (PubChem CID 54464863) has the molecular formula C24H31N3O7S and a molecular weight of 505.59 g/mol. Its IUPAC name is cyclopentyl 2,6-dimethyl-4-(3-nitrophenyl)-5-[2-(propan-2-ylsulfamoyl)acetyl]-3,4-dihydropyridine-3-carboxylate.

Molecular Properties

• Compound Name: cyclopentyl 2,6-dimethyl-4-(3-nitrophenyl)-5-[2-(propan-2-ylsulfamoyl)acetyl]-3,4-dihydropyridine-3-carboxylate
• PubChem CID: 54464863
• Molecular Formula: C24H31N3O7S
• Molecular Weight: 505.59 g/mol
• Exact Mass: 505.19
• IUPAC Name: cyclopentyl 2,6-dimethyl-4-(3-nitrophenyl)-5-[2-(propan-2-ylsulfamoyl)acetyl]-3,4-dihydropyridine-3-carboxylate
• SMILES: CC1=NC(C)=C(C(=O)CS(=O)(=O)NC(C)C)C(c2cccc([N+](=O)[O-])c2)C1C(=O)OC1CCCC1
• InChI: InChI=1S/C24H31N3O7S/c1-14(2)26-35(32,33)13-20(28)21-15(3)25-16(4)22(24(29)34-19-10-5-6-11-19)23(21)17-8-7-9-18(12-17)27(30)31/h7-9,12,14,19,22-23,26H,5-6,10-11,13H2,1-4H3
• InChIKey: XECXENDSGLCVEQ-UHFFFAOYSA-N
• XLogP: 3.43
• TPSA: 145.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.59
LogP ≤ 5	3.43
H-Bond Donors ≤ 5	1
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 cyclopentyl 2,6-dimethyl-4-(3-nitrophenyl)-5-[2-(propan-2-ylsulfamoyl)acetyl]-3,4-dihydropyridine-3-carboxylate?

The IUPAC name of cyclopentyl 2,6-dimethyl-4-(3-nitrophenyl)-5-[2-(propan-2-ylsulfamoyl)acetyl]-3,4-dihydropyridine-3-carboxylate (CID 54464863) is cyclopentyl 2,6-dimethyl-4-(3-nitrophenyl)-5-[2-(propan-2-ylsulfamoyl)acetyl]-3,4-dihydropyridine-3-carboxylate.

What is the SMILES notation for cyclopentyl 2,6-dimethyl-4-(3-nitrophenyl)-5-[2-(propan-2-ylsulfamoyl)acetyl]-3,4-dihydropyridine-3-carboxylate?

The canonical SMILES for cyclopentyl 2,6-dimethyl-4-(3-nitrophenyl)-5-[2-(propan-2-ylsulfamoyl)acetyl]-3,4-dihydropyridine-3-carboxylate is CC1=NC(C)=C(C(=O)CS(=O)(=O)NC(C)C)C(c2cccc([N+](=O)[O-])c2)C1C(=O)OC1CCCC1.

What is the InChIKey of cyclopentyl 2,6-dimethyl-4-(3-nitrophenyl)-5-[2-(propan-2-ylsulfamoyl)acetyl]-3,4-dihydropyridine-3-carboxylate?

The InChIKey is XECXENDSGLCVEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O7S/c1-14(2)26-35(32,33)13-20(28)21-15(3)25-16(4)22(24(29)34-19-10-5-6-11-19)23(21)17-8-7-9-18(12-17)27(30)31/h7-9,12,14,19,22-23,26H,5-6,10-11,13H2,1-4H3.

What are the key properties of cyclopentyl 2,6-dimethyl-4-(3-nitrophenyl)-5-[2-(propan-2-ylsulfamoyl)acetyl]-3,4-dihydropyridine-3-carboxylate?

cyclopentyl 2,6-dimethyl-4-(3-nitrophenyl)-5-[2-(propan-2-ylsulfamoyl)acetyl]-3,4-dihydropyridine-3-carboxylate has a molecular weight of 505.59 g/mol, XLogP of 3.43, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for cyclopentyl 2,6-dimethyl-4-(3-nitrophenyl)-5-[2-(propan-2-ylsulfamoyl)acetyl]-3,4-dihydropyridine-3-carboxylate is sourced from PubChem (CID 54464863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).