2-[(4-chloro-3-nitrophenyl)sulfonyl-(3-methoxypropyl)amino]-N-[(4-fluorophenyl)methyl]-N-(thiophen-2-ylmethyl)acetamide

C24H25ClFN3O6S2 — CID 4259658

About 2-[(4-chloro-3-nitrophenyl)sulfonyl-(3-methoxypropyl)amino]-N-[(4-fluorophenyl)methyl]-N-(thiophen-2-ylmethyl)acetamide

2-[(4-chloro-3-nitrophenyl)sulfonyl-(3-methoxypropyl)amino]-N-[(4-fluorophenyl)methyl]-N-(thiophen-2-ylmethyl)acetamide (PubChem CID 4259658) has the molecular formula C24H25ClFN3O6S2 and a molecular weight of 570.06 g/mol. Its IUPAC name is 2-[(4-chloro-3-nitrophenyl)sulfonyl-(3-methoxypropyl)amino]-N-[(4-fluorophenyl)methyl]-N-(thiophen-2-ylmethyl)acetamide.

Molecular Properties

• Compound Name: 2-[(4-chloro-3-nitrophenyl)sulfonyl-(3-methoxypropyl)amino]-N-[(4-fluorophenyl)methyl]-N-(thiophen-2-ylmethyl)acetamide
• PubChem CID: 4259658
• Molecular Formula: C24H25ClFN3O6S2
• Molecular Weight: 570.06 g/mol
• Exact Mass: 569.09
• IUPAC Name: 2-[(4-chloro-3-nitrophenyl)sulfonyl-(3-methoxypropyl)amino]-N-[(4-fluorophenyl)methyl]-N-(thiophen-2-ylmethyl)acetamide
• SMILES: COCCCN(CC(=O)N(Cc1ccc(F)cc1)Cc1cccs1)S(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1
• InChI: InChI=1S/C24H25ClFN3O6S2/c1-35-12-3-11-28(37(33,34)21-9-10-22(25)23(14-21)29(31)32)17-24(30)27(16-20-4-2-13-36-20)15-18-5-7-19(26)8-6-18/h2,4-10,13-14H,3,11-12,15-17H2,1H3
• InChIKey: FROPITLHYXKREJ-UHFFFAOYSA-N
• XLogP: 4.70
• TPSA: 110.06 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.06
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	0
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-chloro-3-nitrophenyl)sulfonyl-(3-methoxypropyl)amino]-N-[(4-fluorophenyl)methyl]-N-(thiophen-2-ylmethyl)acetamide?

The IUPAC name of 2-[(4-chloro-3-nitrophenyl)sulfonyl-(3-methoxypropyl)amino]-N-[(4-fluorophenyl)methyl]-N-(thiophen-2-ylmethyl)acetamide (CID 4259658) is 2-[(4-chloro-3-nitrophenyl)sulfonyl-(3-methoxypropyl)amino]-N-[(4-fluorophenyl)methyl]-N-(thiophen-2-ylmethyl)acetamide.

What is the SMILES notation for 2-[(4-chloro-3-nitrophenyl)sulfonyl-(3-methoxypropyl)amino]-N-[(4-fluorophenyl)methyl]-N-(thiophen-2-ylmethyl)acetamide?

The canonical SMILES for 2-[(4-chloro-3-nitrophenyl)sulfonyl-(3-methoxypropyl)amino]-N-[(4-fluorophenyl)methyl]-N-(thiophen-2-ylmethyl)acetamide is COCCCN(CC(=O)N(Cc1ccc(F)cc1)Cc1cccs1)S(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1.

What is the InChIKey of 2-[(4-chloro-3-nitrophenyl)sulfonyl-(3-methoxypropyl)amino]-N-[(4-fluorophenyl)methyl]-N-(thiophen-2-ylmethyl)acetamide?

The InChIKey is FROPITLHYXKREJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClFN3O6S2/c1-35-12-3-11-28(37(33,34)21-9-10-22(25)23(14-21)29(31)32)17-24(30)27(16-20-4-2-13-36-20)15-18-5-7-19(26)8-6-18/h2,4-10,13-14H,3,11-12,15-17H2,1H3.

What are the key properties of 2-[(4-chloro-3-nitrophenyl)sulfonyl-(3-methoxypropyl)amino]-N-[(4-fluorophenyl)methyl]-N-(thiophen-2-ylmethyl)acetamide?

2-[(4-chloro-3-nitrophenyl)sulfonyl-(3-methoxypropyl)amino]-N-[(4-fluorophenyl)methyl]-N-(thiophen-2-ylmethyl)acetamide has a molecular weight of 570.06 g/mol, XLogP of 4.70, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-chloro-3-nitrophenyl)sulfonyl-(3-methoxypropyl)amino]-N-[(4-fluorophenyl)methyl]-N-(thiophen-2-ylmethyl)acetamide is sourced from PubChem (CID 4259658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).