5-N-[4-[2-(tert-butylsulfamoyl)phenyl]-2-fluorophenyl]-1-N-(4-chlorophenyl)-5-methyl-4H-pyrazole-1,5-dicarboxamide

C28H29ClFN5O4S — CID 68805187

IUPAC5-N-[4-[2-(tert-butylsulfamoyl)phenyl]-2-fluorophenyl]-1-N-(4-chlorophenyl)-5-methyl-4H-pyrazole-1,5-dicarboxamide
SMILESCC(C)(C)NS(=O)(=O)c1ccccc1-c1ccc(NC(=O)C2(C)CC=NN2C(=O)Nc2ccc(Cl)cc2)c(F)c1
InChIInChI=1S/C28H29ClFN5O4S/c1-27(2,3)34-40(38,39)24-8-6-5-7-21(24)18-9-14-23(22(30)17-18)33-25(36)28(4)15-16-31-35(28)26(37)32-20-12-10-19(29)11-13-20/h5-14,16-17,34H,15H2,1-4H3,(H,32,37)(H,33,36)
InChIKeyLPTMVMIRSKVJNL-UHFFFAOYSA-N
MW586.09 g/mol
LogP5.84
Rot. Bonds6

About 5-N-[4-[2-(tert-butylsulfamoyl)phenyl]-2-fluorophenyl]-1-N-(4-chlorophenyl)-5-methyl-4H-pyrazole-1,5-dicarboxamide

5-N-[4-[2-(tert-butylsulfamoyl)phenyl]-2-fluorophenyl]-1-N-(4-chlorophenyl)-5-methyl-4H-pyrazole-1,5-dicarboxamide (PubChem CID 68805187) has the molecular formula C28H29ClFN5O4S and a molecular weight of 586.09 g/mol. Its IUPAC name is 5-N-[4-[2-(tert-butylsulfamoyl)phenyl]-2-fluorophenyl]-1-N-(4-chlorophenyl)-5-methyl-4H-pyrazole-1,5-dicarboxamide.

Molecular Properties

Compound Name5-N-[4-[2-(tert-butylsulfamoyl)phenyl]-2-fluorophenyl]-1-N-(4-chlorophenyl)-5-methyl-4H-pyrazole-1,5-dicarboxamide
PubChem CID68805187
Molecular FormulaC28H29ClFN5O4S
Molecular Weight586.09 g/mol
Exact Mass585.16
IUPAC Name5-N-[4-[2-(tert-butylsulfamoyl)phenyl]-2-fluorophenyl]-1-N-(4-chlorophenyl)-5-methyl-4H-pyrazole-1,5-dicarboxamide
SMILESCC(C)(C)NS(=O)(=O)c1ccccc1-c1ccc(NC(=O)C2(C)CC=NN2C(=O)Nc2ccc(Cl)cc2)c(F)c1
InChIInChI=1S/C28H29ClFN5O4S/c1-27(2,3)34-40(38,39)24-8-6-5-7-21(24)18-9-14-23(22(30)17-18)33-25(36)28(4)15-16-31-35(28)26(37)32-20-12-10-19(29)11-13-20/h5-14,16-17,34H,15H2,1-4H3,(H,32,37)(H,33,36)
InChIKeyLPTMVMIRSKVJNL-UHFFFAOYSA-N
XLogP5.84
TPSA119.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.09
LogP ≤ 55.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-(aminomethyl)-1-[(4-chlorophenyl)carbamoylamino]-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]cyclobutane-1-carboxamide
CID 90935283
4-[(4-chlorophenyl)carbamoylamino]-N-[2-fluoro-4-(2-sulfamoylphenyl)phenyl]-1-methylpiperidine-4-carboxamide
CID 91473251
(2R)-1-N-(4-chlorophenyl)-2-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-4-oxopyrrolidine-1,2-dicarboxamide
CID 16749189
(2R,4S)-1-N-(4-chlorophenyl)-4-fluoro-2-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]pyrrolidine-1,2-dicarboxamide
CID 16749090
1-N-(4-chlorophenyl)-2-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-4-(methylamino)pyrrolidine-1,2-dicarboxamide
CID 68807826
1-N-(4-chlorophenyl)-2-N-[2-fluoro-4-(2-sulfamoylphenyl)phenyl]-4-hydroxypyrrolidine-1,2-dicarboxamide
CID 21026059
1-N-(4-chlorophenyl)-5-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-3-formylpyrazolidine-1,5-dicarboxamide
CID 91608323
2-[4-(6-amino-5-chloro-3-pyridinyl)-3-fluorophenyl]-N-tert-butylbenzenesulfonamide;2,2,2-trifluoroacetic acid
CID 90313311
1-[2-(aminomethyl)phenyl]-N-[4-[2-(tert-butylsulfamoyl)phenyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 11786644
1-N-(5-chloro-2-pyridinyl)-2-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-4-hydroxypyrrolidine-1,2-dicarboxamide
CID 21026105
2-N-[2-fluoro-4-(2-sulfamoylphenyl)phenyl]-1-N-(4-methylphenyl)pyrrolidine-1,2-dicarboxamide
CID 21025982
(2R,4R)-2-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-1-N-(4-fluorophenyl)-4-hydroxypyrrolidine-1,2-dicarboxamide
CID 58619595

Frequently Asked Questions

What is the IUPAC name of 5-N-[4-[2-(tert-butylsulfamoyl)phenyl]-2-fluorophenyl]-1-N-(4-chlorophenyl)-5-methyl-4H-pyrazole-1,5-dicarboxamide?
The IUPAC name of 5-N-[4-[2-(tert-butylsulfamoyl)phenyl]-2-fluorophenyl]-1-N-(4-chlorophenyl)-5-methyl-4H-pyrazole-1,5-dicarboxamide (CID 68805187) is 5-N-[4-[2-(tert-butylsulfamoyl)phenyl]-2-fluorophenyl]-1-N-(4-chlorophenyl)-5-methyl-4H-pyrazole-1,5-dicarboxamide.
What is the SMILES notation for 5-N-[4-[2-(tert-butylsulfamoyl)phenyl]-2-fluorophenyl]-1-N-(4-chlorophenyl)-5-methyl-4H-pyrazole-1,5-dicarboxamide?
The canonical SMILES for 5-N-[4-[2-(tert-butylsulfamoyl)phenyl]-2-fluorophenyl]-1-N-(4-chlorophenyl)-5-methyl-4H-pyrazole-1,5-dicarboxamide is CC(C)(C)NS(=O)(=O)c1ccccc1-c1ccc(NC(=O)C2(C)CC=NN2C(=O)Nc2ccc(Cl)cc2)c(F)c1.
What is the InChIKey of 5-N-[4-[2-(tert-butylsulfamoyl)phenyl]-2-fluorophenyl]-1-N-(4-chlorophenyl)-5-methyl-4H-pyrazole-1,5-dicarboxamide?
The InChIKey is LPTMVMIRSKVJNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29ClFN5O4S/c1-27(2,3)34-40(38,39)24-8-6-5-7-21(24)18-9-14-23(22(30)17-18)33-25(36)28(4)15-16-31-35(28)26(37)32-20-12-10-19(29)11-13-20/h5-14,16-17,34H,15H2,1-4H3,(H,32,37)(H,33,36).
What are the key properties of 5-N-[4-[2-(tert-butylsulfamoyl)phenyl]-2-fluorophenyl]-1-N-(4-chlorophenyl)-5-methyl-4H-pyrazole-1,5-dicarboxamide?
5-N-[4-[2-(tert-butylsulfamoyl)phenyl]-2-fluorophenyl]-1-N-(4-chlorophenyl)-5-methyl-4H-pyrazole-1,5-dicarboxamide has a molecular weight of 586.09 g/mol, XLogP of 5.84, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-[4-[2-(tert-butylsulfamoyl)phenyl]-2-fluorophenyl]-1-N-(4-chlorophenyl)-5-methyl-4H-pyrazole-1,5-dicarboxamide is sourced from PubChem (CID 68805187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).