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

C26H25ClN4O4S2 — CID 2367826

IUPAC2-chloro-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylsulfamoyl]-N-(2-methylsulfanylphenyl)benzamide
SMILESCSc1ccccc1NC(=O)c1cc(S(=O)(=O)N(C)c2c(C)n(C)n(-c3ccccc3)c2=O)ccc1Cl
InChIInChI=1S/C26H25ClN4O4S2/c1-17-24(26(33)31(29(17)2)18-10-6-5-7-11-18)30(3)37(34,35)19-14-15-21(27)20(16-19)25(32)28-22-12-8-9-13-23(22)36-4/h5-16H,1-4H3,(H,28,32)
InChIKeyQQMGAIWWWFQZRW-UHFFFAOYSA-N
MW557.10 g/mol
LogP4.94
Rot. Bonds7

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

2-chloro-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylsulfamoyl]-N-(2-methylsulfanylphenyl)benzamide (PubChem CID 2367826) has the molecular formula C26H25ClN4O4S2 and a molecular weight of 557.10 g/mol. Its IUPAC name is 2-chloro-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylsulfamoyl]-N-(2-methylsulfanylphenyl)benzamide.

Molecular Properties

Compound Name2-chloro-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylsulfamoyl]-N-(2-methylsulfanylphenyl)benzamide
PubChem CID2367826
Molecular FormulaC26H25ClN4O4S2
Molecular Weight557.10 g/mol
Exact Mass556.10
IUPAC Name2-chloro-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylsulfamoyl]-N-(2-methylsulfanylphenyl)benzamide
SMILESCSc1ccccc1NC(=O)c1cc(S(=O)(=O)N(C)c2c(C)n(C)n(-c3ccccc3)c2=O)ccc1Cl
InChIInChI=1S/C26H25ClN4O4S2/c1-17-24(26(33)31(29(17)2)18-10-6-5-7-11-18)30(3)37(34,35)19-14-15-21(27)20(16-19)25(32)28-22-12-8-9-13-23(22)36-4/h5-16H,1-4H3,(H,28,32)
InChIKeyQQMGAIWWWFQZRW-UHFFFAOYSA-N
XLogP4.94
TPSA93.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.10
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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
N-tert-butyl-2-chloro-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylsulfamoyl]benzamide
CID 2080635
2-chloro-N-(2,4-dimethoxyphenyl)-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylsulfamoyl]benzamide
CID 2348540
2-chloro-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylsulfamoyl]benzamide
CID 78785930
2-chloro-N-(cyclopropylmethyl)-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylsulfamoyl]benzamide
CID 30752508
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-chloro-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylsulfamoyl]benzamide
CID 4054894
[1-(3-chloroanilino)-1-oxopropan-2-yl] 2-chloro-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylsulfamoyl]benzoate
CID 23736794
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
2-chloro-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylsulfamoyl]-N-[2-[(5Z)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]benzamide
CID 6530610
2-chloro-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylsulfamoyl]-N-[[1-(2,4-dimethylphenyl)cyclopentyl]methyl]benzamide
CID 166346099
3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylsulfamoyl]-N-(4-iodophenyl)benzamide
CID 42908761
3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylsulfamoyl]-N-(3-fluorophenyl)benzamide
CID 26579440

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylsulfamoyl]-N-(2-methylsulfanylphenyl)benzamide?
The IUPAC name of 2-chloro-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylsulfamoyl]-N-(2-methylsulfanylphenyl)benzamide (CID 2367826) is 2-chloro-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylsulfamoyl]-N-(2-methylsulfanylphenyl)benzamide.
What is the SMILES notation for 2-chloro-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylsulfamoyl]-N-(2-methylsulfanylphenyl)benzamide?
The canonical SMILES for 2-chloro-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylsulfamoyl]-N-(2-methylsulfanylphenyl)benzamide is CSc1ccccc1NC(=O)c1cc(S(=O)(=O)N(C)c2c(C)n(C)n(-c3ccccc3)c2=O)ccc1Cl.
What is the InChIKey of 2-chloro-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylsulfamoyl]-N-(2-methylsulfanylphenyl)benzamide?
The InChIKey is QQMGAIWWWFQZRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClN4O4S2/c1-17-24(26(33)31(29(17)2)18-10-6-5-7-11-18)30(3)37(34,35)19-14-15-21(27)20(16-19)25(32)28-22-12-8-9-13-23(22)36-4/h5-16H,1-4H3,(H,28,32).
What are the key properties of 2-chloro-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylsulfamoyl]-N-(2-methylsulfanylphenyl)benzamide?
2-chloro-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylsulfamoyl]-N-(2-methylsulfanylphenyl)benzamide has a molecular weight of 557.10 g/mol, XLogP of 4.94, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylsulfamoyl]-N-(2-methylsulfanylphenyl)benzamide is sourced from PubChem (CID 2367826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).