N-cyclopentyl-2-[(2,6-dichlorophenyl)methyl-[2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]amino]propanamide

C31H34Cl2N4O7S — CID 132645863

About N-cyclopentyl-2-[(2,6-dichlorophenyl)methyl-[2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]amino]propanamide

N-cyclopentyl-2-[(2,6-dichlorophenyl)methyl-[2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]amino]propanamide (PubChem CID 132645863) has the molecular formula C31H34Cl2N4O7S and a molecular weight of 677.61 g/mol. Its IUPAC name is N-cyclopentyl-2-[(2,6-dichlorophenyl)methyl-[2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]amino]propanamide.

Molecular Properties

• Compound Name: N-cyclopentyl-2-[(2,6-dichlorophenyl)methyl-[2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]amino]propanamide
• PubChem CID: 132645863
• Molecular Formula: C31H34Cl2N4O7S
• Molecular Weight: 677.61 g/mol
• Exact Mass: 676.15
• IUPAC Name: N-cyclopentyl-2-[(2,6-dichlorophenyl)methyl-[2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]amino]propanamide
• SMILES: COc1ccc(N(CC(=O)N(Cc2c(Cl)cccc2Cl)C(C)C(=O)NC2CCCC2)S(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1
• InChI: InChI=1S/C31H34Cl2N4O7S/c1-20-11-16-25(17-29(20)37(40)41)45(42,43)36(23-12-14-24(44-3)15-13-23)19-30(38)35(18-26-27(32)9-6-10-28(26)33)21(2)31(39)34-22-7-4-5-8-22/h6,9-17,21-22H,4-5,7-8,18-19H2,1-3H3,(H,34,39)
• InChIKey: QQQFQXGVFRORRG-UHFFFAOYSA-N
• XLogP: 5.89
• TPSA: 139.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	677.61
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	1
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-cyclopentyl-2-[(2,6-dichlorophenyl)methyl-[2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]amino]propanamide?

The IUPAC name of N-cyclopentyl-2-[(2,6-dichlorophenyl)methyl-[2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]amino]propanamide (CID 132645863) is N-cyclopentyl-2-[(2,6-dichlorophenyl)methyl-[2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]amino]propanamide.

What is the SMILES notation for N-cyclopentyl-2-[(2,6-dichlorophenyl)methyl-[2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]amino]propanamide?

The canonical SMILES for N-cyclopentyl-2-[(2,6-dichlorophenyl)methyl-[2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]amino]propanamide is COc1ccc(N(CC(=O)N(Cc2c(Cl)cccc2Cl)C(C)C(=O)NC2CCCC2)S(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1.

What is the InChIKey of N-cyclopentyl-2-[(2,6-dichlorophenyl)methyl-[2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]amino]propanamide?

The InChIKey is QQQFQXGVFRORRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34Cl2N4O7S/c1-20-11-16-25(17-29(20)37(40)41)45(42,43)36(23-12-14-24(44-3)15-13-23)19-30(38)35(18-26-27(32)9-6-10-28(26)33)21(2)31(39)34-22-7-4-5-8-22/h6,9-17,21-22H,4-5,7-8,18-19H2,1-3H3,(H,34,39).

What are the key properties of N-cyclopentyl-2-[(2,6-dichlorophenyl)methyl-[2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]amino]propanamide?

N-cyclopentyl-2-[(2,6-dichlorophenyl)methyl-[2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]amino]propanamide has a molecular weight of 677.61 g/mol, XLogP of 5.89, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclopentyl-2-[(2,6-dichlorophenyl)methyl-[2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]amino]propanamide is sourced from PubChem (CID 132645863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).