2-[(4-chloro-3-nitrophenyl)sulfonyl-cyclopropylamino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide

C24H23ClFN3O5S2 — CID 5075384

About 2-[(4-chloro-3-nitrophenyl)sulfonyl-cyclopropylamino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide

2-[(4-chloro-3-nitrophenyl)sulfonyl-cyclopropylamino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide (PubChem CID 5075384) has the molecular formula C24H23ClFN3O5S2 and a molecular weight of 552.05 g/mol. Its IUPAC name is 2-[(4-chloro-3-nitrophenyl)sulfonyl-cyclopropylamino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide.

Molecular Properties

• Compound Name: 2-[(4-chloro-3-nitrophenyl)sulfonyl-cyclopropylamino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide
• PubChem CID: 5075384
• Molecular Formula: C24H23ClFN3O5S2
• Molecular Weight: 552.05 g/mol
• Exact Mass: 551.08
• IUPAC Name: 2-[(4-chloro-3-nitrophenyl)sulfonyl-cyclopropylamino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide
• SMILES: Cc1ccsc1CN(Cc1ccc(F)cc1)C(=O)CN(C1CC1)S(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1
• InChI: InChI=1S/C24H23ClFN3O5S2/c1-16-10-11-35-23(16)14-27(13-17-2-4-18(26)5-3-17)24(30)15-28(19-6-7-19)36(33,34)20-8-9-21(25)22(12-20)29(31)32/h2-5,8-12,19H,6-7,13-15H2,1H3
• InChIKey: DKHLGNHVAILJJW-UHFFFAOYSA-N
• XLogP: 5.14
• TPSA: 100.83 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.05
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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-[(4-chloro-3-nitrophenyl)sulfonyl-cyclopropylamino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide?

The IUPAC name of 2-[(4-chloro-3-nitrophenyl)sulfonyl-cyclopropylamino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide (CID 5075384) is 2-[(4-chloro-3-nitrophenyl)sulfonyl-cyclopropylamino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide.

What is the SMILES notation for 2-[(4-chloro-3-nitrophenyl)sulfonyl-cyclopropylamino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide?

The canonical SMILES for 2-[(4-chloro-3-nitrophenyl)sulfonyl-cyclopropylamino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide is Cc1ccsc1CN(Cc1ccc(F)cc1)C(=O)CN(C1CC1)S(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1.

What is the InChIKey of 2-[(4-chloro-3-nitrophenyl)sulfonyl-cyclopropylamino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide?

The InChIKey is DKHLGNHVAILJJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClFN3O5S2/c1-16-10-11-35-23(16)14-27(13-17-2-4-18(26)5-3-17)24(30)15-28(19-6-7-19)36(33,34)20-8-9-21(25)22(12-20)29(31)32/h2-5,8-12,19H,6-7,13-15H2,1H3.

What are the key properties of 2-[(4-chloro-3-nitrophenyl)sulfonyl-cyclopropylamino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide?

2-[(4-chloro-3-nitrophenyl)sulfonyl-cyclopropylamino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide has a molecular weight of 552.05 g/mol, XLogP of 5.14, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-chloro-3-nitrophenyl)sulfonyl-cyclopropylamino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide is sourced from PubChem (CID 5075384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).