N-[[5-[[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]butanoylamino]sulfamoyl]thiophen-2-yl]methyl]-3-phenylpropanamide

C24H25ClF3N5O4S2 — CID 11433417

About N-[[5-[[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]butanoylamino]sulfamoyl]thiophen-2-yl]methyl]-3-phenylpropanamide

N-[[5-[[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]butanoylamino]sulfamoyl]thiophen-2-yl]methyl]-3-phenylpropanamide (PubChem CID 11433417) has the molecular formula C24H25ClF3N5O4S2 and a molecular weight of 604.08 g/mol. Its IUPAC name is N-[[5-[[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]butanoylamino]sulfamoyl]thiophen-2-yl]methyl]-3-phenylpropanamide.

Molecular Properties

• Compound Name: N-[[5-[[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]butanoylamino]sulfamoyl]thiophen-2-yl]methyl]-3-phenylpropanamide
• PubChem CID: 11433417
• Molecular Formula: C24H25ClF3N5O4S2
• Molecular Weight: 604.08 g/mol
• Exact Mass: 603.10
• IUPAC Name: N-[[5-[[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]butanoylamino]sulfamoyl]thiophen-2-yl]methyl]-3-phenylpropanamide
• SMILES: O=C(CCc1ccccc1)NCc1ccc(S(=O)(=O)NNC(=O)CCCNc2ncc(C(F)(F)F)cc2Cl)s1
• InChI: InChI=1S/C24H25ClF3N5O4S2/c25-19-13-17(24(26,27)28)14-31-23(19)29-12-4-7-21(35)32-33-39(36,37)22-11-9-18(38-22)15-30-20(34)10-8-16-5-2-1-3-6-16/h1-3,5-6,9,11,13-14,33H,4,7-8,10,12,15H2,(H,29,31)(H,30,34)(H,32,35)
• InChIKey: DWSZUVYTDCDFKM-UHFFFAOYSA-N
• XLogP: 4.27
• TPSA: 129.29 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	604.08
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[5-[[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]butanoylamino]sulfamoyl]thiophen-2-yl]methyl]-3-phenylpropanamide?

The IUPAC name of N-[[5-[[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]butanoylamino]sulfamoyl]thiophen-2-yl]methyl]-3-phenylpropanamide (CID 11433417) is N-[[5-[[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]butanoylamino]sulfamoyl]thiophen-2-yl]methyl]-3-phenylpropanamide.

What is the SMILES notation for N-[[5-[[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]butanoylamino]sulfamoyl]thiophen-2-yl]methyl]-3-phenylpropanamide?

The canonical SMILES for N-[[5-[[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]butanoylamino]sulfamoyl]thiophen-2-yl]methyl]-3-phenylpropanamide is O=C(CCc1ccccc1)NCc1ccc(S(=O)(=O)NNC(=O)CCCNc2ncc(C(F)(F)F)cc2Cl)s1.

What is the InChIKey of N-[[5-[[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]butanoylamino]sulfamoyl]thiophen-2-yl]methyl]-3-phenylpropanamide?

The InChIKey is DWSZUVYTDCDFKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClF3N5O4S2/c25-19-13-17(24(26,27)28)14-31-23(19)29-12-4-7-21(35)32-33-39(36,37)22-11-9-18(38-22)15-30-20(34)10-8-16-5-2-1-3-6-16/h1-3,5-6,9,11,13-14,33H,4,7-8,10,12,15H2,(H,29,31)(H,30,34)(H,32,35).

What are the key properties of N-[[5-[[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]butanoylamino]sulfamoyl]thiophen-2-yl]methyl]-3-phenylpropanamide?

N-[[5-[[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]butanoylamino]sulfamoyl]thiophen-2-yl]methyl]-3-phenylpropanamide has a molecular weight of 604.08 g/mol, XLogP of 4.27, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[5-[[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]butanoylamino]sulfamoyl]thiophen-2-yl]methyl]-3-phenylpropanamide is sourced from PubChem (CID 11433417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).