2-[[2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide

C29H31Cl3N4O7S — CID 132698691

About 2-[[2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide

2-[[2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide (PubChem CID 132698691) has the molecular formula C29H31Cl3N4O7S and a molecular weight of 686.01 g/mol. Its IUPAC name is 2-[[2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide.

Molecular Properties

• Compound Name: 2-[[2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide
• PubChem CID: 132698691
• Molecular Formula: C29H31Cl3N4O7S
• Molecular Weight: 686.01 g/mol
• Exact Mass: 684.10
• IUPAC Name: 2-[[2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide
• SMILES: COc1ccc(Cl)cc1N(CC(=O)N(Cc1ccc(Cl)cc1Cl)C(C)C(=O)NC(C)C)S(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1
• InChI: InChI=1S/C29H31Cl3N4O7S/c1-17(2)33-29(38)19(4)34(15-20-7-8-21(30)12-24(20)32)28(37)16-35(26-13-22(31)9-11-27(26)43-5)44(41,42)23-10-6-18(3)25(14-23)36(39)40/h6-14,17,19H,15-16H2,1-5H3,(H,33,38)
• InChIKey: WLRHQYUWDSUVKD-UHFFFAOYSA-N
• XLogP: 6.01
• TPSA: 139.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	686.01
LogP ≤ 5	6.01
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]-[(2,4-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide?

The IUPAC name of 2-[[2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide (CID 132698691) is 2-[[2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide.

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

The canonical SMILES for 2-[[2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide is COc1ccc(Cl)cc1N(CC(=O)N(Cc1ccc(Cl)cc1Cl)C(C)C(=O)NC(C)C)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]-[(2,4-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide?

The InChIKey is WLRHQYUWDSUVKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31Cl3N4O7S/c1-17(2)33-29(38)19(4)34(15-20-7-8-21(30)12-24(20)32)28(37)16-35(26-13-22(31)9-11-27(26)43-5)44(41,42)23-10-6-18(3)25(14-23)36(39)40/h6-14,17,19H,15-16H2,1-5H3,(H,33,38).

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

2-[[2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide has a molecular weight of 686.01 g/mol, XLogP of 6.01, 12 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]-[(2,4-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide is sourced from PubChem (CID 132698691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).