N-[2-[4-[[3-butyl-1-[5-(butylsulfamoyl)-2-(trifluoromethyl)phenyl]-5-cyanopyrazol-4-yl]methyl]-3-fluorophenyl]phenyl]sulfonyl-2-chlorobenzamide

C39H36ClF4N5O5S2 — CID 19783168

IUPACN-[2-[4-[[3-butyl-1-[5-(butylsulfamoyl)-2-(trifluoromethyl)phenyl]-5-cyanopyrazol-4-yl]methyl]-3-fluorophenyl]phenyl]sulfonyl-2-chlorobenzamide
SMILESCCCCNS(=O)(=O)c1ccc(C(F)(F)F)c(-n2nc(CCCC)c(Cc3ccc(-c4ccccc4S(=O)(=O)NC(=O)c4ccccc4Cl)cc3F)c2C#N)c1
InChIInChI=1S/C39H36ClF4N5O5S2/c1-3-5-14-34-30(36(24-45)49(47-34)35-23-27(18-19-31(35)39(42,43)44)55(51,52)46-20-6-4-2)21-26-17-16-25(22-33(26)41)28-11-8-10-15-37(28)56(53,54)48-38(50)29-12-7-9-13-32(29)40/h7-13,15-19,22-23,46H,3-6,14,20-21H2,1-2H3,(H,48,50)
InChIKeyOBGUDXPDFAHRBI-UHFFFAOYSA-N
MW830.33 g/mol
LogP8.35
Rot. Bonds15

About N-[2-[4-[[3-butyl-1-[5-(butylsulfamoyl)-2-(trifluoromethyl)phenyl]-5-cyanopyrazol-4-yl]methyl]-3-fluorophenyl]phenyl]sulfonyl-2-chlorobenzamide

N-[2-[4-[[3-butyl-1-[5-(butylsulfamoyl)-2-(trifluoromethyl)phenyl]-5-cyanopyrazol-4-yl]methyl]-3-fluorophenyl]phenyl]sulfonyl-2-chlorobenzamide (PubChem CID 19783168) has the molecular formula C39H36ClF4N5O5S2 and a molecular weight of 830.33 g/mol. Its IUPAC name is N-[2-[4-[[3-butyl-1-[5-(butylsulfamoyl)-2-(trifluoromethyl)phenyl]-5-cyanopyrazol-4-yl]methyl]-3-fluorophenyl]phenyl]sulfonyl-2-chlorobenzamide.

Molecular Properties

Compound NameN-[2-[4-[[3-butyl-1-[5-(butylsulfamoyl)-2-(trifluoromethyl)phenyl]-5-cyanopyrazol-4-yl]methyl]-3-fluorophenyl]phenyl]sulfonyl-2-chlorobenzamide
PubChem CID19783168
Molecular FormulaC39H36ClF4N5O5S2
Molecular Weight830.33 g/mol
Exact Mass829.18
IUPAC NameN-[2-[4-[[3-butyl-1-[5-(butylsulfamoyl)-2-(trifluoromethyl)phenyl]-5-cyanopyrazol-4-yl]methyl]-3-fluorophenyl]phenyl]sulfonyl-2-chlorobenzamide
SMILESCCCCNS(=O)(=O)c1ccc(C(F)(F)F)c(-n2nc(CCCC)c(Cc3ccc(-c4ccccc4S(=O)(=O)NC(=O)c4ccccc4Cl)cc3F)c2C#N)c1
InChIInChI=1S/C39H36ClF4N5O5S2/c1-3-5-14-34-30(36(24-45)49(47-34)35-23-27(18-19-31(35)39(42,43)44)55(51,52)46-20-6-4-2)21-26-17-16-25(22-33(26)41)28-11-8-10-15-37(28)56(53,54)48-38(50)29-12-7-9-13-32(29)40/h7-13,15-19,22-23,46H,3-6,14,20-21H2,1-2H3,(H,48,50)
InChIKeyOBGUDXPDFAHRBI-UHFFFAOYSA-N
XLogP8.35
TPSA151.02 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500830.33
LogP ≤ 58.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[[3-butyl-1-[5-(butylsulfamoyl)-2-(trifluoromethyl)phenyl]-5-cyanopyrazol-4-yl]methyl]-3-fluorophenyl]phenyl]sulfonyl-2-chlorobenzamide?
The IUPAC name of N-[2-[4-[[3-butyl-1-[5-(butylsulfamoyl)-2-(trifluoromethyl)phenyl]-5-cyanopyrazol-4-yl]methyl]-3-fluorophenyl]phenyl]sulfonyl-2-chlorobenzamide (CID 19783168) is N-[2-[4-[[3-butyl-1-[5-(butylsulfamoyl)-2-(trifluoromethyl)phenyl]-5-cyanopyrazol-4-yl]methyl]-3-fluorophenyl]phenyl]sulfonyl-2-chlorobenzamide.
What is the SMILES notation for N-[2-[4-[[3-butyl-1-[5-(butylsulfamoyl)-2-(trifluoromethyl)phenyl]-5-cyanopyrazol-4-yl]methyl]-3-fluorophenyl]phenyl]sulfonyl-2-chlorobenzamide?
The canonical SMILES for N-[2-[4-[[3-butyl-1-[5-(butylsulfamoyl)-2-(trifluoromethyl)phenyl]-5-cyanopyrazol-4-yl]methyl]-3-fluorophenyl]phenyl]sulfonyl-2-chlorobenzamide is CCCCNS(=O)(=O)c1ccc(C(F)(F)F)c(-n2nc(CCCC)c(Cc3ccc(-c4ccccc4S(=O)(=O)NC(=O)c4ccccc4Cl)cc3F)c2C#N)c1.
What is the InChIKey of N-[2-[4-[[3-butyl-1-[5-(butylsulfamoyl)-2-(trifluoromethyl)phenyl]-5-cyanopyrazol-4-yl]methyl]-3-fluorophenyl]phenyl]sulfonyl-2-chlorobenzamide?
The InChIKey is OBGUDXPDFAHRBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H36ClF4N5O5S2/c1-3-5-14-34-30(36(24-45)49(47-34)35-23-27(18-19-31(35)39(42,43)44)55(51,52)46-20-6-4-2)21-26-17-16-25(22-33(26)41)28-11-8-10-15-37(28)56(53,54)48-38(50)29-12-7-9-13-32(29)40/h7-13,15-19,22-23,46H,3-6,14,20-21H2,1-2H3,(H,48,50).
What are the key properties of N-[2-[4-[[3-butyl-1-[5-(butylsulfamoyl)-2-(trifluoromethyl)phenyl]-5-cyanopyrazol-4-yl]methyl]-3-fluorophenyl]phenyl]sulfonyl-2-chlorobenzamide?
N-[2-[4-[[3-butyl-1-[5-(butylsulfamoyl)-2-(trifluoromethyl)phenyl]-5-cyanopyrazol-4-yl]methyl]-3-fluorophenyl]phenyl]sulfonyl-2-chlorobenzamide has a molecular weight of 830.33 g/mol, XLogP of 8.35, 15 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[[3-butyl-1-[5-(butylsulfamoyl)-2-(trifluoromethyl)phenyl]-5-cyanopyrazol-4-yl]methyl]-3-fluorophenyl]phenyl]sulfonyl-2-chlorobenzamide is sourced from PubChem (CID 19783168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).