N-butyl-2-[[2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]butanamide

C32H39ClN4O7S — CID 132758073

About N-butyl-2-[[2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]butanamide

N-butyl-2-[[2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]butanamide (PubChem CID 132758073) has the molecular formula C32H39ClN4O7S and a molecular weight of 659.21 g/mol. Its IUPAC name is N-butyl-2-[[2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]butanamide.

Molecular Properties

• Compound Name: N-butyl-2-[[2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]butanamide
• PubChem CID: 132758073
• Molecular Formula: C32H39ClN4O7S
• Molecular Weight: 659.21 g/mol
• Exact Mass: 658.22
• IUPAC Name: N-butyl-2-[[2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]butanamide
• SMILES: CCCCNC(=O)C(CC)N(CCc1ccccc1)C(=O)CN(c1cc(Cl)ccc1OC)S(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1
• InChI: InChI=1S/C32H39ClN4O7S/c1-5-7-18-34-32(39)27(6-2)35(19-17-24-11-9-8-10-12-24)31(38)22-36(29-20-25(33)14-16-30(29)44-4)45(42,43)26-15-13-23(3)28(21-26)37(40)41/h8-16,20-21,27H,5-7,17-19,22H2,1-4H3,(H,34,39)
• InChIKey: WKDDARYJAQJGTL-UHFFFAOYSA-N
• XLogP: 5.53
• TPSA: 139.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	659.21
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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-butyl-2-[[2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]butanamide?

The IUPAC name of N-butyl-2-[[2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]butanamide (CID 132758073) is N-butyl-2-[[2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]butanamide.

What is the SMILES notation for N-butyl-2-[[2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]butanamide?

The canonical SMILES for N-butyl-2-[[2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]butanamide is CCCCNC(=O)C(CC)N(CCc1ccccc1)C(=O)CN(c1cc(Cl)ccc1OC)S(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1.

What is the InChIKey of N-butyl-2-[[2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]butanamide?

The InChIKey is WKDDARYJAQJGTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39ClN4O7S/c1-5-7-18-34-32(39)27(6-2)35(19-17-24-11-9-8-10-12-24)31(38)22-36(29-20-25(33)14-16-30(29)44-4)45(42,43)26-15-13-23(3)28(21-26)37(40)41/h8-16,20-21,27H,5-7,17-19,22H2,1-4H3,(H,34,39).

What are the key properties of N-butyl-2-[[2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]butanamide?

N-butyl-2-[[2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]butanamide has a molecular weight of 659.21 g/mol, XLogP of 5.53, 16 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-butyl-2-[[2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]butanamide is sourced from PubChem (CID 132758073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).