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

C30H34BrClN4O7S — CID 133152248

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

2-[(4-bromophenyl)methyl-[2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]amino]-N-butylpropanamide (PubChem CID 133152248) has the molecular formula C30H34BrClN4O7S and a molecular weight of 710.05 g/mol. Its IUPAC name is 2-[(4-bromophenyl)methyl-[2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]amino]-N-butylpropanamide.

Molecular Properties

• Compound Name: 2-[(4-bromophenyl)methyl-[2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]amino]-N-butylpropanamide
• PubChem CID: 133152248
• Molecular Formula: C30H34BrClN4O7S
• Molecular Weight: 710.05 g/mol
• Exact Mass: 708.10
• IUPAC Name: 2-[(4-bromophenyl)methyl-[2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]amino]-N-butylpropanamide
• SMILES: CCCCNC(=O)C(C)N(Cc1ccc(Br)cc1)C(=O)CN(c1cc(Cl)ccc1OC)S(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1
• InChI: InChI=1S/C30H34BrClN4O7S/c1-5-6-15-33-30(38)21(3)34(18-22-8-10-23(31)11-9-22)29(37)19-35(27-16-24(32)12-14-28(27)43-4)44(41,42)25-13-7-20(2)26(17-25)36(39)40/h7-14,16-17,21H,5-6,15,18-19H2,1-4H3,(H,33,38)
• InChIKey: VUCFDCLCSUVXNV-UHFFFAOYSA-N
• XLogP: 5.86
• 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	710.05
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[(4-bromophenyl)methyl-[2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]amino]-N-butylpropanamide?

The IUPAC name of 2-[(4-bromophenyl)methyl-[2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]amino]-N-butylpropanamide (CID 133152248) is 2-[(4-bromophenyl)methyl-[2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]amino]-N-butylpropanamide.

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

The canonical SMILES for 2-[(4-bromophenyl)methyl-[2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]amino]-N-butylpropanamide is CCCCNC(=O)C(C)N(Cc1ccc(Br)cc1)C(=O)CN(c1cc(Cl)ccc1OC)S(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1.

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

The InChIKey is VUCFDCLCSUVXNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34BrClN4O7S/c1-5-6-15-33-30(38)21(3)34(18-22-8-10-23(31)11-9-22)29(37)19-35(27-16-24(32)12-14-28(27)43-4)44(41,42)25-13-7-20(2)26(17-25)36(39)40/h7-14,16-17,21H,5-6,15,18-19H2,1-4H3,(H,33,38).

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

2-[(4-bromophenyl)methyl-[2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]amino]-N-butylpropanamide has a molecular weight of 710.05 g/mol, XLogP of 5.86, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-bromophenyl)methyl-[2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]amino]-N-butylpropanamide is sourced from PubChem (CID 133152248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).