N-butyl-4-chloro-3-[4-[[4-[2-[(2-chlorobenzoyl)sulfamoyl]phenyl]-2-fluorophenyl]methyl]-5-cyano-3-propylpyrazol-1-yl]benzamide

C38H34Cl2FN5O4S — CID 19783224

About N-butyl-4-chloro-3-[4-[[4-[2-[(2-chlorobenzoyl)sulfamoyl]phenyl]-2-fluorophenyl]methyl]-5-cyano-3-propylpyrazol-1-yl]benzamide

N-butyl-4-chloro-3-[4-[[4-[2-[(2-chlorobenzoyl)sulfamoyl]phenyl]-2-fluorophenyl]methyl]-5-cyano-3-propylpyrazol-1-yl]benzamide (PubChem CID 19783224) has the molecular formula C38H34Cl2FN5O4S and a molecular weight of 746.69 g/mol. Its IUPAC name is N-butyl-4-chloro-3-[4-[[4-[2-[(2-chlorobenzoyl)sulfamoyl]phenyl]-2-fluorophenyl]methyl]-5-cyano-3-propylpyrazol-1-yl]benzamide.

Molecular Properties

• Compound Name: N-butyl-4-chloro-3-[4-[[4-[2-[(2-chlorobenzoyl)sulfamoyl]phenyl]-2-fluorophenyl]methyl]-5-cyano-3-propylpyrazol-1-yl]benzamide
• PubChem CID: 19783224
• Molecular Formula: C38H34Cl2FN5O4S
• Molecular Weight: 746.69 g/mol
• Exact Mass: 745.17
• IUPAC Name: N-butyl-4-chloro-3-[4-[[4-[2-[(2-chlorobenzoyl)sulfamoyl]phenyl]-2-fluorophenyl]methyl]-5-cyano-3-propylpyrazol-1-yl]benzamide
• SMILES: CCCCNC(=O)c1ccc(Cl)c(-n2nc(CCC)c(Cc3ccc(-c4ccccc4S(=O)(=O)NC(=O)c4ccccc4Cl)cc3F)c2C#N)c1
• InChI: InChI=1S/C38H34Cl2FN5O4S/c1-3-5-19-43-37(47)26-17-18-31(40)34(22-26)46-35(23-42)29(33(44-46)10-4-2)20-25-16-15-24(21-32(25)41)27-11-7-9-14-36(27)51(49,50)45-38(48)28-12-6-8-13-30(28)39/h6-9,11-18,21-22H,3-5,10,19-20H2,1-2H3,(H,43,47)(H,45,48)
• InChIKey: UFSAVZHKAUDYST-UHFFFAOYSA-N
• XLogP: 8.05
• TPSA: 133.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	746.69
LogP ≤ 5	8.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-butyl-4-chloro-3-[4-[[4-[2-[(2-chlorobenzoyl)sulfamoyl]phenyl]-2-fluorophenyl]methyl]-5-cyano-3-propylpyrazol-1-yl]benzamide?

The IUPAC name of N-butyl-4-chloro-3-[4-[[4-[2-[(2-chlorobenzoyl)sulfamoyl]phenyl]-2-fluorophenyl]methyl]-5-cyano-3-propylpyrazol-1-yl]benzamide (CID 19783224) is N-butyl-4-chloro-3-[4-[[4-[2-[(2-chlorobenzoyl)sulfamoyl]phenyl]-2-fluorophenyl]methyl]-5-cyano-3-propylpyrazol-1-yl]benzamide.

What is the SMILES notation for N-butyl-4-chloro-3-[4-[[4-[2-[(2-chlorobenzoyl)sulfamoyl]phenyl]-2-fluorophenyl]methyl]-5-cyano-3-propylpyrazol-1-yl]benzamide?

The canonical SMILES for N-butyl-4-chloro-3-[4-[[4-[2-[(2-chlorobenzoyl)sulfamoyl]phenyl]-2-fluorophenyl]methyl]-5-cyano-3-propylpyrazol-1-yl]benzamide is CCCCNC(=O)c1ccc(Cl)c(-n2nc(CCC)c(Cc3ccc(-c4ccccc4S(=O)(=O)NC(=O)c4ccccc4Cl)cc3F)c2C#N)c1.

What is the InChIKey of N-butyl-4-chloro-3-[4-[[4-[2-[(2-chlorobenzoyl)sulfamoyl]phenyl]-2-fluorophenyl]methyl]-5-cyano-3-propylpyrazol-1-yl]benzamide?

The InChIKey is UFSAVZHKAUDYST-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H34Cl2FN5O4S/c1-3-5-19-43-37(47)26-17-18-31(40)34(22-26)46-35(23-42)29(33(44-46)10-4-2)20-25-16-15-24(21-32(25)41)27-11-7-9-14-36(27)51(49,50)45-38(48)28-12-6-8-13-30(28)39/h6-9,11-18,21-22H,3-5,10,19-20H2,1-2H3,(H,43,47)(H,45,48).

What are the key properties of N-butyl-4-chloro-3-[4-[[4-[2-[(2-chlorobenzoyl)sulfamoyl]phenyl]-2-fluorophenyl]methyl]-5-cyano-3-propylpyrazol-1-yl]benzamide?

N-butyl-4-chloro-3-[4-[[4-[2-[(2-chlorobenzoyl)sulfamoyl]phenyl]-2-fluorophenyl]methyl]-5-cyano-3-propylpyrazol-1-yl]benzamide has a molecular weight of 746.69 g/mol, XLogP of 8.05, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-butyl-4-chloro-3-[4-[[4-[2-[(2-chlorobenzoyl)sulfamoyl]phenyl]-2-fluorophenyl]methyl]-5-cyano-3-propylpyrazol-1-yl]benzamide is sourced from PubChem (CID 19783224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).