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

C30H34Cl2N4O7S — CID 132758502

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

2-[(2,6-dichlorophenyl)methyl-[2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide (PubChem CID 132758502) 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-(2-methylpropyl)propanamide.

Molecular Properties

• Compound Name: 2-[(2,6-dichlorophenyl)methyl-[2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide
• PubChem CID: 132758502
• 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-(2-methylpropyl)propanamide
• SMILES: COc1ccc(N(CC(=O)N(Cc2c(Cl)cccc2Cl)C(C)C(=O)NCC(C)C)S(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1
• InChI: InChI=1S/C30H34Cl2N4O7S/c1-19(2)16-33-30(38)21(4)34(17-25-26(31)7-6-8-27(25)32)29(37)18-35(22-10-12-23(43-5)13-11-22)44(41,42)24-14-9-20(3)28(15-24)36(39)40/h6-15,19,21H,16-18H2,1-5H3,(H,33,38)
• InChIKey: KILVNVVNOXSJNO-UHFFFAOYSA-N
• XLogP: 5.60
• TPSA: 139.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	665.60
LogP ≤ 5	5.60
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-(2-methylpropyl)propanamide?

The IUPAC name of 2-[(2,6-dichlorophenyl)methyl-[2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide (CID 132758502) is 2-[(2,6-dichlorophenyl)methyl-[2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide.

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

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

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

The InChIKey is KILVNVVNOXSJNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34Cl2N4O7S/c1-19(2)16-33-30(38)21(4)34(17-25-26(31)7-6-8-27(25)32)29(37)18-35(22-10-12-23(43-5)13-11-22)44(41,42)24-14-9-20(3)28(15-24)36(39)40/h6-15,19,21H,16-18H2,1-5H3,(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-(2-methylpropyl)propanamide?

2-[(2,6-dichlorophenyl)methyl-[2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide has a molecular weight of 665.60 g/mol, XLogP of 5.60, 13 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-(2-methylpropyl)propanamide is sourced from PubChem (CID 132758502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).