4-[[2-(4-chlorobenzoyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]sulfanyl]-N-pyrimidin-2-ylbenzenesulfonamide

C21H16ClN5O4S2 — CID 123932837

IUPAC4-[[2-(4-chlorobenzoyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]sulfanyl]-N-pyrimidin-2-ylbenzenesulfonamide
SMILESCc1[nH]n(C(=O)c2ccc(Cl)cc2)c(=O)c1Sc1ccc(S(=O)(=O)Nc2ncccn2)cc1
InChIInChI=1S/C21H16ClN5O4S2/c1-13-18(20(29)27(25-13)19(28)14-3-5-15(22)6-4-14)32-16-7-9-17(10-8-16)33(30,31)26-21-23-11-2-12-24-21/h2-12,25H,1H3,(H,23,24,26)
InChIKeyGNYKYUMAFAFRIR-UHFFFAOYSA-N
MW501.98 g/mol
LogP3.57
Rot. Bonds6

About 4-[[2-(4-chlorobenzoyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]sulfanyl]-N-pyrimidin-2-ylbenzenesulfonamide

4-[[2-(4-chlorobenzoyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]sulfanyl]-N-pyrimidin-2-ylbenzenesulfonamide (PubChem CID 123932837) has the molecular formula C21H16ClN5O4S2 and a molecular weight of 501.98 g/mol. Its IUPAC name is 4-[[2-(4-chlorobenzoyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]sulfanyl]-N-pyrimidin-2-ylbenzenesulfonamide.

Molecular Properties

Compound Name4-[[2-(4-chlorobenzoyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]sulfanyl]-N-pyrimidin-2-ylbenzenesulfonamide
PubChem CID123932837
Molecular FormulaC21H16ClN5O4S2
Molecular Weight501.98 g/mol
Exact Mass501.03
IUPAC Name4-[[2-(4-chlorobenzoyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]sulfanyl]-N-pyrimidin-2-ylbenzenesulfonamide
SMILESCc1[nH]n(C(=O)c2ccc(Cl)cc2)c(=O)c1Sc1ccc(S(=O)(=O)Nc2ncccn2)cc1
InChIInChI=1S/C21H16ClN5O4S2/c1-13-18(20(29)27(25-13)19(28)14-3-5-15(22)6-4-14)32-16-7-9-17(10-8-16)33(30,31)26-21-23-11-2-12-24-21/h2-12,25H,1H3,(H,23,24,26)
InChIKeyGNYKYUMAFAFRIR-UHFFFAOYSA-N
XLogP3.57
TPSA126.81 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.98
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

4-[(E)-2-[2-(4-chlorobenzoyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]ethenyl]-N-pyrimidin-2-ylbenzenesulfonamide
CID 123808153
4-[[2-(4-chlorobenzoyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-N-pyridin-2-ylbenzenesulfonamide
CID 137042855
4-[2-[2-(4-chlorobenzoyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]hydrazinyl]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 123715698
4-chloro-N-pyrimidin-2-ylbenzenesulfonamide
CID 935725
4-[[(4S)-1-(4-chlorobenzoyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]-N-pyrimidin-2-ylbenzenesulfonamide
CID 98542324
4-[[1-(4-chlorobenzoyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]methoxy]-N-pyrimidin-2-ylbenzenesulfonamide
CID 58302632
1-(4-chlorophenyl)-3-[4-(pyrimidin-2-ylsulfamoyl)phenyl]urea
CID 2200922
4-chloro-N-(4-methylpyrimidin-2-yl)benzenesulfonamide
CID 6465342
4-fluoro-N-pyrimidin-2-ylbenzenesulfonamide
CID 669150
4-[[1-(4-chlorobenzoyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]-N-(4-methylpyrimidin-2-yl)benzenesulfonamide
CID 58302648
N-[2-(4-chlorophenyl)sulfanylphenyl]-4-methylbenzenesulfonamide
CID 22202175
1-[(4-chlorophenyl)methyl]-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]-2-oxo-1,8-naphthyridine-3-carboxamide
CID 43996361

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(4-chlorobenzoyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]sulfanyl]-N-pyrimidin-2-ylbenzenesulfonamide?
The IUPAC name of 4-[[2-(4-chlorobenzoyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]sulfanyl]-N-pyrimidin-2-ylbenzenesulfonamide (CID 123932837) is 4-[[2-(4-chlorobenzoyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]sulfanyl]-N-pyrimidin-2-ylbenzenesulfonamide.
What is the SMILES notation for 4-[[2-(4-chlorobenzoyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]sulfanyl]-N-pyrimidin-2-ylbenzenesulfonamide?
The canonical SMILES for 4-[[2-(4-chlorobenzoyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]sulfanyl]-N-pyrimidin-2-ylbenzenesulfonamide is Cc1[nH]n(C(=O)c2ccc(Cl)cc2)c(=O)c1Sc1ccc(S(=O)(=O)Nc2ncccn2)cc1.
What is the InChIKey of 4-[[2-(4-chlorobenzoyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]sulfanyl]-N-pyrimidin-2-ylbenzenesulfonamide?
The InChIKey is GNYKYUMAFAFRIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClN5O4S2/c1-13-18(20(29)27(25-13)19(28)14-3-5-15(22)6-4-14)32-16-7-9-17(10-8-16)33(30,31)26-21-23-11-2-12-24-21/h2-12,25H,1H3,(H,23,24,26).
What are the key properties of 4-[[2-(4-chlorobenzoyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]sulfanyl]-N-pyrimidin-2-ylbenzenesulfonamide?
4-[[2-(4-chlorobenzoyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]sulfanyl]-N-pyrimidin-2-ylbenzenesulfonamide has a molecular weight of 501.98 g/mol, XLogP of 3.57, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(4-chlorobenzoyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]sulfanyl]-N-pyrimidin-2-ylbenzenesulfonamide is sourced from PubChem (CID 123932837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).