2-[benzyl-[2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]amino]-N-butan-2-yl-3-phenylpropanamide

C36H39ClN4O7S — CID 133226919

About 2-[benzyl-[2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]amino]-N-butan-2-yl-3-phenylpropanamide

2-[benzyl-[2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]amino]-N-butan-2-yl-3-phenylpropanamide (PubChem CID 133226919) has the molecular formula C36H39ClN4O7S and a molecular weight of 707.25 g/mol. Its IUPAC name is 2-[benzyl-[2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]amino]-N-butan-2-yl-3-phenylpropanamide.

Molecular Properties

• Compound Name: 2-[benzyl-[2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]amino]-N-butan-2-yl-3-phenylpropanamide
• PubChem CID: 133226919
• Molecular Formula: C36H39ClN4O7S
• Molecular Weight: 707.25 g/mol
• Exact Mass: 706.22
• IUPAC Name: 2-[benzyl-[2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]amino]-N-butan-2-yl-3-phenylpropanamide
• SMILES: CCC(C)NC(=O)C(Cc1ccccc1)N(Cc1ccccc1)C(=O)CN(c1cc(Cl)ccc1OC)S(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1
• InChI: InChI=1S/C36H39ClN4O7S/c1-5-26(3)38-36(43)33(20-27-12-8-6-9-13-27)39(23-28-14-10-7-11-15-28)35(42)24-40(32-21-29(37)17-19-34(32)48-4)49(46,47)30-18-16-25(2)31(22-30)41(44)45/h6-19,21-22,26,33H,5,20,23-24H2,1-4H3,(H,38,43)
• InChIKey: XZOACNDJFDEEOI-UHFFFAOYSA-N
• XLogP: 6.32
• TPSA: 139.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	707.25
LogP ≤ 5	6.32
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 2-[benzyl-[2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]amino]-N-butan-2-yl-3-phenylpropanamide?

The IUPAC name of 2-[benzyl-[2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]amino]-N-butan-2-yl-3-phenylpropanamide (CID 133226919) is 2-[benzyl-[2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]amino]-N-butan-2-yl-3-phenylpropanamide.

What is the SMILES notation for 2-[benzyl-[2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]amino]-N-butan-2-yl-3-phenylpropanamide?

The canonical SMILES for 2-[benzyl-[2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]amino]-N-butan-2-yl-3-phenylpropanamide is CCC(C)NC(=O)C(Cc1ccccc1)N(Cc1ccccc1)C(=O)CN(c1cc(Cl)ccc1OC)S(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1.

What is the InChIKey of 2-[benzyl-[2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]amino]-N-butan-2-yl-3-phenylpropanamide?

The InChIKey is XZOACNDJFDEEOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H39ClN4O7S/c1-5-26(3)38-36(43)33(20-27-12-8-6-9-13-27)39(23-28-14-10-7-11-15-28)35(42)24-40(32-21-29(37)17-19-34(32)48-4)49(46,47)30-18-16-25(2)31(22-30)41(44)45/h6-19,21-22,26,33H,5,20,23-24H2,1-4H3,(H,38,43).

What are the key properties of 2-[benzyl-[2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]amino]-N-butan-2-yl-3-phenylpropanamide?

2-[benzyl-[2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]amino]-N-butan-2-yl-3-phenylpropanamide has a molecular weight of 707.25 g/mol, XLogP of 6.32, 15 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[benzyl-[2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]amino]-N-butan-2-yl-3-phenylpropanamide is sourced from PubChem (CID 133226919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).