4-chloro-N-[[5-[[2-[2-[2-chloro-5-(trifluoromethyl)pyridin-1-ium-1-yl]ethylamino]-2-oxoethyl]sulfamoyl]thiophen-2-yl]methyl]benzamide

C22H20Cl2F3N4O4S2+ — CID 23589788

About 4-chloro-N-[[5-[[2-[2-[2-chloro-5-(trifluoromethyl)pyridin-1-ium-1-yl]ethylamino]-2-oxoethyl]sulfamoyl]thiophen-2-yl]methyl]benzamide

4-chloro-N-[[5-[[2-[2-[2-chloro-5-(trifluoromethyl)pyridin-1-ium-1-yl]ethylamino]-2-oxoethyl]sulfamoyl]thiophen-2-yl]methyl]benzamide (PubChem CID 23589788) has the molecular formula C22H20Cl2F3N4O4S2+ and a molecular weight of 596.46 g/mol. Its IUPAC name is 4-chloro-N-[[5-[[2-[2-[2-chloro-5-(trifluoromethyl)pyridin-1-ium-1-yl]ethylamino]-2-oxoethyl]sulfamoyl]thiophen-2-yl]methyl]benzamide.

Molecular Properties

• Compound Name: 4-chloro-N-[[5-[[2-[2-[2-chloro-5-(trifluoromethyl)pyridin-1-ium-1-yl]ethylamino]-2-oxoethyl]sulfamoyl]thiophen-2-yl]methyl]benzamide
• PubChem CID: 23589788
• Molecular Formula: C22H20Cl2F3N4O4S2+
• Molecular Weight: 596.46 g/mol
• Exact Mass: 595.02
• IUPAC Name: 4-chloro-N-[[5-[[2-[2-[2-chloro-5-(trifluoromethyl)pyridin-1-ium-1-yl]ethylamino]-2-oxoethyl]sulfamoyl]thiophen-2-yl]methyl]benzamide
• SMILES: O=C(CNS(=O)(=O)c1ccc(CNC(=O)c2ccc(Cl)cc2)s1)NCC[n+]1cc(C(F)(F)F)ccc1Cl
• InChI: InChI=1S/C22H19Cl2F3N4O4S2/c23-16-4-1-14(2-5-16)21(33)29-11-17-6-8-20(36-17)37(34,35)30-12-19(32)28-9-10-31-13-15(22(25,26)27)3-7-18(31)24/h1-8,13,30H,9-12H2,(H-,28,29,32,33)/p+1
• InChIKey: XNZBWXYFGOHYJN-UHFFFAOYSA-O
• XLogP: 3.39
• TPSA: 108.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	596.46
LogP ≤ 5	3.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[[5-[[2-[2-[2-chloro-5-(trifluoromethyl)pyridin-1-ium-1-yl]ethylamino]-2-oxoethyl]sulfamoyl]thiophen-2-yl]methyl]benzamide?

The IUPAC name of 4-chloro-N-[[5-[[2-[2-[2-chloro-5-(trifluoromethyl)pyridin-1-ium-1-yl]ethylamino]-2-oxoethyl]sulfamoyl]thiophen-2-yl]methyl]benzamide (CID 23589788) is 4-chloro-N-[[5-[[2-[2-[2-chloro-5-(trifluoromethyl)pyridin-1-ium-1-yl]ethylamino]-2-oxoethyl]sulfamoyl]thiophen-2-yl]methyl]benzamide.

What is the SMILES notation for 4-chloro-N-[[5-[[2-[2-[2-chloro-5-(trifluoromethyl)pyridin-1-ium-1-yl]ethylamino]-2-oxoethyl]sulfamoyl]thiophen-2-yl]methyl]benzamide?

The canonical SMILES for 4-chloro-N-[[5-[[2-[2-[2-chloro-5-(trifluoromethyl)pyridin-1-ium-1-yl]ethylamino]-2-oxoethyl]sulfamoyl]thiophen-2-yl]methyl]benzamide is O=C(CNS(=O)(=O)c1ccc(CNC(=O)c2ccc(Cl)cc2)s1)NCC[n+]1cc(C(F)(F)F)ccc1Cl.

What is the InChIKey of 4-chloro-N-[[5-[[2-[2-[2-chloro-5-(trifluoromethyl)pyridin-1-ium-1-yl]ethylamino]-2-oxoethyl]sulfamoyl]thiophen-2-yl]methyl]benzamide?

The InChIKey is XNZBWXYFGOHYJN-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H19Cl2F3N4O4S2/c23-16-4-1-14(2-5-16)21(33)29-11-17-6-8-20(36-17)37(34,35)30-12-19(32)28-9-10-31-13-15(22(25,26)27)3-7-18(31)24/h1-8,13,30H,9-12H2,(H-,28,29,32,33)/p+1.

What are the key properties of 4-chloro-N-[[5-[[2-[2-[2-chloro-5-(trifluoromethyl)pyridin-1-ium-1-yl]ethylamino]-2-oxoethyl]sulfamoyl]thiophen-2-yl]methyl]benzamide?

4-chloro-N-[[5-[[2-[2-[2-chloro-5-(trifluoromethyl)pyridin-1-ium-1-yl]ethylamino]-2-oxoethyl]sulfamoyl]thiophen-2-yl]methyl]benzamide has a molecular weight of 596.46 g/mol, XLogP of 3.39, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-N-[[5-[[2-[2-[2-chloro-5-(trifluoromethyl)pyridin-1-ium-1-yl]ethylamino]-2-oxoethyl]sulfamoyl]thiophen-2-yl]methyl]benzamide is sourced from PubChem (CID 23589788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).