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

C30H34Cl2N4O7S — CID 132698552

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

2-[(2,6-dichlorophenyl)methyl-[2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]amino]-N-propylbutanamide (PubChem CID 132698552) has the molecular formula C30H34Cl2N4O7S and a molecular weight of 665.60 g/mol. Its IUPAC name is 2-[(2,6-dichlorophenyl)methyl-[2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]amino]-N-propylbutanamide.

Molecular Properties

• Compound Name: 2-[(2,6-dichlorophenyl)methyl-[2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]amino]-N-propylbutanamide
• PubChem CID: 132698552
• Molecular Formula: C30H34Cl2N4O7S
• Molecular Weight: 665.60 g/mol
• Exact Mass: 664.15
• IUPAC Name: 2-[(2,6-dichlorophenyl)methyl-[2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]amino]-N-propylbutanamide
• SMILES: CCCNC(=O)C(CC)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1ccc(OC)cc1)S(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1
• InChI: InChI=1S/C30H34Cl2N4O7S/c1-5-16-33-30(38)27(6-2)34(18-24-25(31)8-7-9-26(24)32)29(37)19-35(21-11-13-22(43-4)14-12-21)44(41,42)23-15-10-20(3)28(17-23)36(39)40/h7-15,17,27H,5-6,16,18-19H2,1-4H3,(H,33,38)
• InChIKey: CQICUSIKITXHKA-UHFFFAOYSA-N
• XLogP: 5.75
• 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	665.60
LogP ≤ 5	5.75
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-[(2,6-dichlorophenyl)methyl-[2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]amino]-N-propylbutanamide?

The IUPAC name of 2-[(2,6-dichlorophenyl)methyl-[2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]amino]-N-propylbutanamide (CID 132698552) is 2-[(2,6-dichlorophenyl)methyl-[2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]amino]-N-propylbutanamide.

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

The canonical SMILES for 2-[(2,6-dichlorophenyl)methyl-[2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]amino]-N-propylbutanamide is CCCNC(=O)C(CC)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1ccc(OC)cc1)S(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1.

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

The InChIKey is CQICUSIKITXHKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34Cl2N4O7S/c1-5-16-33-30(38)27(6-2)34(18-24-25(31)8-7-9-26(24)32)29(37)19-35(21-11-13-22(43-4)14-12-21)44(41,42)23-15-10-20(3)28(17-23)36(39)40/h7-15,17,27H,5-6,16,18-19H2,1-4H3,(H,33,38).

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

2-[(2,6-dichlorophenyl)methyl-[2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]amino]-N-propylbutanamide has a molecular weight of 665.60 g/mol, XLogP of 5.75, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2,6-dichlorophenyl)methyl-[2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]amino]-N-propylbutanamide is sourced from PubChem (CID 132698552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).