3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylsulfamoyl]-N-(3-fluorophenyl)benzamide

C25H23FN4O4S — CID 26579440

IUPAC3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylsulfamoyl]-N-(3-fluorophenyl)benzamide
SMILESCc1c(N(C)S(=O)(=O)c2cccc(C(=O)Nc3cccc(F)c3)c2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C25H23FN4O4S/c1-17-23(25(32)30(28(17)2)21-12-5-4-6-13-21)29(3)35(33,34)22-14-7-9-18(15-22)24(31)27-20-11-8-10-19(26)16-20/h4-16H,1-3H3,(H,27,31)
InChIKeyPCLDQCACBSRTFZ-UHFFFAOYSA-N
MW494.55 g/mol
LogP3.70
Rot. Bonds6

About 3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylsulfamoyl]-N-(3-fluorophenyl)benzamide

3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylsulfamoyl]-N-(3-fluorophenyl)benzamide (PubChem CID 26579440) has the molecular formula C25H23FN4O4S and a molecular weight of 494.55 g/mol. Its IUPAC name is 3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylsulfamoyl]-N-(3-fluorophenyl)benzamide.

Molecular Properties

Compound Name3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylsulfamoyl]-N-(3-fluorophenyl)benzamide
PubChem CID26579440
Molecular FormulaC25H23FN4O4S
Molecular Weight494.55 g/mol
Exact Mass494.14
IUPAC Name3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylsulfamoyl]-N-(3-fluorophenyl)benzamide
SMILESCc1c(N(C)S(=O)(=O)c2cccc(C(=O)Nc3cccc(F)c3)c2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C25H23FN4O4S/c1-17-23(25(32)30(28(17)2)21-12-5-4-6-13-21)29(3)35(33,34)22-14-7-9-18(15-22)24(31)27-20-11-8-10-19(26)16-20/h4-16H,1-3H3,(H,27,31)
InChIKeyPCLDQCACBSRTFZ-UHFFFAOYSA-N
XLogP3.70
TPSA93.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.55
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylsulfamoyl]-N-(4-iodophenyl)benzamide
CID 42908761
2-chloro-N-[2-[[2-chloro-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylsulfamoyl]benzoyl]amino]phenyl]-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylsulfamoyl]benzamide
CID 4658785
2-chloro-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylsulfamoyl]-N-(2-methylsulfanylphenyl)benzamide
CID 2367826
N-tert-butyl-2-chloro-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylsulfamoyl]benzamide
CID 2080635
2-chloro-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylsulfamoyl]benzamide
CID 78785930
4-chloro-N-[3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamoyl]phenyl]-3-[methyl(phenyl)sulfamoyl]benzamide
CID 4198300
2-chloro-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylsulfamoyl]-N-[3-[2-(4-methylpiperidin-1-yl)ethyl]phenyl]benzamide
CID 166347603
[1-(3-chloroanilino)-1-oxopropan-2-yl] 2-chloro-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylsulfamoyl]benzoate
CID 23736794
ethyl 1-[3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylsulfamoyl]benzoyl]piperidine-4-carboxylate
CID 42908677
N-[3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamoyl]phenyl]-3-fluoro-4-methylbenzamide
CID 46615919
4-[benzenesulfonyl(methyl)amino]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)benzamide
CID 1107853
2-chloro-N-(cyclopropylmethyl)-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylsulfamoyl]benzamide
CID 30752508

Frequently Asked Questions

What is the IUPAC name of 3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylsulfamoyl]-N-(3-fluorophenyl)benzamide?
The IUPAC name of 3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylsulfamoyl]-N-(3-fluorophenyl)benzamide (CID 26579440) is 3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylsulfamoyl]-N-(3-fluorophenyl)benzamide.
What is the SMILES notation for 3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylsulfamoyl]-N-(3-fluorophenyl)benzamide?
The canonical SMILES for 3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylsulfamoyl]-N-(3-fluorophenyl)benzamide is Cc1c(N(C)S(=O)(=O)c2cccc(C(=O)Nc3cccc(F)c3)c2)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of 3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylsulfamoyl]-N-(3-fluorophenyl)benzamide?
The InChIKey is PCLDQCACBSRTFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23FN4O4S/c1-17-23(25(32)30(28(17)2)21-12-5-4-6-13-21)29(3)35(33,34)22-14-7-9-18(15-22)24(31)27-20-11-8-10-19(26)16-20/h4-16H,1-3H3,(H,27,31).
What are the key properties of 3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylsulfamoyl]-N-(3-fluorophenyl)benzamide?
3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylsulfamoyl]-N-(3-fluorophenyl)benzamide has a molecular weight of 494.55 g/mol, XLogP of 3.70, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylsulfamoyl]-N-(3-fluorophenyl)benzamide is sourced from PubChem (CID 26579440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).