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

C23H18ClN5O4S — CID 123808153

IUPAC4-[(E)-2-[2-(4-chlorobenzoyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]ethenyl]-N-pyrimidin-2-ylbenzenesulfonamide
SMILESCc1[nH]n(C(=O)c2ccc(Cl)cc2)c(=O)c1/C=C/c1ccc(S(=O)(=O)Nc2ncccn2)cc1
InChIInChI=1S/C23H18ClN5O4S/c1-15-20(22(31)29(27-15)21(30)17-6-8-18(24)9-7-17)12-5-16-3-10-19(11-4-16)34(32,33)28-23-25-13-2-14-26-23/h2-14,27H,1H3,(H,25,26,28)/b12-5+
InChIKeyVNLULPCHCJWSBD-LFYBBSHMSA-N
MW495.95 g/mol
LogP3.59
Rot. Bonds6

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

4-[(E)-2-[2-(4-chlorobenzoyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]ethenyl]-N-pyrimidin-2-ylbenzenesulfonamide (PubChem CID 123808153) has the molecular formula C23H18ClN5O4S and a molecular weight of 495.95 g/mol. Its IUPAC name is 4-[(E)-2-[2-(4-chlorobenzoyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]ethenyl]-N-pyrimidin-2-ylbenzenesulfonamide.

Molecular Properties

Compound Name4-[(E)-2-[2-(4-chlorobenzoyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]ethenyl]-N-pyrimidin-2-ylbenzenesulfonamide
PubChem CID123808153
Molecular FormulaC23H18ClN5O4S
Molecular Weight495.95 g/mol
Exact Mass495.08
IUPAC Name4-[(E)-2-[2-(4-chlorobenzoyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]ethenyl]-N-pyrimidin-2-ylbenzenesulfonamide
SMILESCc1[nH]n(C(=O)c2ccc(Cl)cc2)c(=O)c1/C=C/c1ccc(S(=O)(=O)Nc2ncccn2)cc1
InChIInChI=1S/C23H18ClN5O4S/c1-15-20(22(31)29(27-15)21(30)17-6-8-18(24)9-7-17)12-5-16-3-10-19(11-4-16)34(32,33)28-23-25-13-2-14-26-23/h2-14,27H,1H3,(H,25,26,28)/b12-5+
InChIKeyVNLULPCHCJWSBD-LFYBBSHMSA-N
XLogP3.59
TPSA126.81 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.95
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4-[[2-(4-chlorobenzoyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]sulfanyl]-N-pyrimidin-2-ylbenzenesulfonamide
CID 123932837
4-[[2-(4-chlorobenzoyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-N-pyridin-2-ylbenzenesulfonamide
CID 137042855
4-chloro-N-pyrimidin-2-ylbenzenesulfonamide
CID 935725
4-[2-[2-(4-chlorobenzoyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]hydrazinyl]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 123715698
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
N-[4-[[4-[(Z)-2-(4-chlorophenyl)ethenyl]pyrimidin-2-yl]sulfamoyl]phenyl]benzamide
CID 92913526
1-[(4-chlorophenyl)methyl]-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]-2-oxo-1,8-naphthyridine-3-carboxamide
CID 43996361
4-chloro-N-(4-methylpyrimidin-2-yl)benzenesulfonamide
CID 6465342
3-(4-chlorophenyl)-N-[4-[(4-methylphenyl)sulfonylamino]phenyl]prop-2-enamide
CID 4052068
4-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-N-(5-methyl-2-phenylpyrazol-3-yl)benzenesulfonamide
CID 11145237

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-[2-(4-chlorobenzoyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]ethenyl]-N-pyrimidin-2-ylbenzenesulfonamide?
The IUPAC name of 4-[(E)-2-[2-(4-chlorobenzoyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]ethenyl]-N-pyrimidin-2-ylbenzenesulfonamide (CID 123808153) is 4-[(E)-2-[2-(4-chlorobenzoyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]ethenyl]-N-pyrimidin-2-ylbenzenesulfonamide.
What is the SMILES notation for 4-[(E)-2-[2-(4-chlorobenzoyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]ethenyl]-N-pyrimidin-2-ylbenzenesulfonamide?
The canonical SMILES for 4-[(E)-2-[2-(4-chlorobenzoyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]ethenyl]-N-pyrimidin-2-ylbenzenesulfonamide is Cc1[nH]n(C(=O)c2ccc(Cl)cc2)c(=O)c1/C=C/c1ccc(S(=O)(=O)Nc2ncccn2)cc1.
What is the InChIKey of 4-[(E)-2-[2-(4-chlorobenzoyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]ethenyl]-N-pyrimidin-2-ylbenzenesulfonamide?
The InChIKey is VNLULPCHCJWSBD-LFYBBSHMSA-N. The full InChI is InChI=1S/C23H18ClN5O4S/c1-15-20(22(31)29(27-15)21(30)17-6-8-18(24)9-7-17)12-5-16-3-10-19(11-4-16)34(32,33)28-23-25-13-2-14-26-23/h2-14,27H,1H3,(H,25,26,28)/b12-5+.
What are the key properties of 4-[(E)-2-[2-(4-chlorobenzoyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]ethenyl]-N-pyrimidin-2-ylbenzenesulfonamide?
4-[(E)-2-[2-(4-chlorobenzoyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]ethenyl]-N-pyrimidin-2-ylbenzenesulfonamide has a molecular weight of 495.95 g/mol, XLogP of 3.59, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-[2-(4-chlorobenzoyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]ethenyl]-N-pyrimidin-2-ylbenzenesulfonamide is sourced from PubChem (CID 123808153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).