2-[[2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-propylbutanamide

C31H37ClN4O7S — CID 132698144

About 2-[[2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-propylbutanamide

2-[[2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-propylbutanamide (PubChem CID 132698144) has the molecular formula C31H37ClN4O7S and a molecular weight of 645.18 g/mol. Its IUPAC name is 2-[[2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-propylbutanamide.

Molecular Properties

• Compound Name: 2-[[2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-propylbutanamide
• PubChem CID: 132698144
• Molecular Formula: C31H37ClN4O7S
• Molecular Weight: 645.18 g/mol
• Exact Mass: 644.21
• IUPAC Name: 2-[[2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-propylbutanamide
• SMILES: CCCNC(=O)C(CC)N(Cc1cccc(C)c1)C(=O)CN(c1cc(Cl)ccc1OC)S(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1
• InChI: InChI=1S/C31H37ClN4O7S/c1-6-15-33-31(38)26(7-2)34(19-23-10-8-9-21(3)16-23)30(37)20-35(28-17-24(32)12-14-29(28)43-5)44(41,42)25-13-11-22(4)27(18-25)36(39)40/h8-14,16-18,26H,6-7,15,19-20H2,1-5H3,(H,33,38)
• InChIKey: HQKNIWOYZBDSKE-UHFFFAOYSA-N
• XLogP: 5.40
• TPSA: 139.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	645.18
LogP ≤ 5	5.40
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-[[2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-propylbutanamide?

The IUPAC name of 2-[[2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-propylbutanamide (CID 132698144) is 2-[[2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-propylbutanamide.

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

The canonical SMILES for 2-[[2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-propylbutanamide is CCCNC(=O)C(CC)N(Cc1cccc(C)c1)C(=O)CN(c1cc(Cl)ccc1OC)S(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1.

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

The InChIKey is HQKNIWOYZBDSKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37ClN4O7S/c1-6-15-33-31(38)26(7-2)34(19-23-10-8-9-21(3)16-23)30(37)20-35(28-17-24(32)12-14-29(28)43-5)44(41,42)25-13-11-22(4)27(18-25)36(39)40/h8-14,16-18,26H,6-7,15,19-20H2,1-5H3,(H,33,38).

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

2-[[2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-propylbutanamide has a molecular weight of 645.18 g/mol, XLogP of 5.40, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-propylbutanamide is sourced from PubChem (CID 132698144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).