N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(2-methoxy-5-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide

C28H30N4O5S — CID 51344516

IUPACN-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(2-methoxy-5-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide
SMILESCOc1ccc(C)cc1N(CC(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C28H30N4O5S/c1-19-11-14-23(15-12-19)38(35,36)31(24-17-20(2)13-16-25(24)37-5)18-26(33)29-27-21(3)30(4)32(28(27)34)22-9-7-6-8-10-22/h6-17H,18H2,1-5H3,(H,29,33)
InChIKeyDBCSCNJZFYHRHM-UHFFFAOYSA-N
MW534.64 g/mol
LogP3.94
Rot. Bonds8

About N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(2-methoxy-5-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide

N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(2-methoxy-5-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide (PubChem CID 51344516) has the molecular formula C28H30N4O5S and a molecular weight of 534.64 g/mol. Its IUPAC name is N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(2-methoxy-5-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide.

Molecular Properties

Compound NameN-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(2-methoxy-5-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide
PubChem CID51344516
Molecular FormulaC28H30N4O5S
Molecular Weight534.64 g/mol
Exact Mass534.19
IUPAC NameN-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(2-methoxy-5-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide
SMILESCOc1ccc(C)cc1N(CC(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C28H30N4O5S/c1-19-11-14-23(15-12-19)38(35,36)31(24-17-20(2)13-16-25(24)37-5)18-26(33)29-27-21(3)30(4)32(28(27)34)22-9-7-6-8-10-22/h6-17H,18H2,1-5H3,(H,29,33)
InChIKeyDBCSCNJZFYHRHM-UHFFFAOYSA-N
XLogP3.94
TPSA102.64 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.64
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide
CID 1105001
2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide
CID 2229709
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(4-fluoro-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 51344464
2-(N-(4-chlorophenyl)sulfonyl-3-methylanilino)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide
CID 126415130
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetamide
CID 21212082
2-[N-(benzenesulfonyl)-2-methoxy-5-methylanilino]-N-(4-methylphenyl)acetamide
CID 30169948
2-(3-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide
CID 43899596
2-[N-(benzenesulfonyl)-4-iodoanilino]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide
CID 126181615
2-[benzenesulfonyl-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-N-[4-[(2-methoxy-5-methylphenyl)sulfamoyl]phenyl]acetamide
CID 43880279
N-(2-fluorophenyl)-2-(2-methoxy-5-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 2280003
N-(4-acetamidophenyl)-2-[N-(benzenesulfonyl)-2-methoxy-5-methylanilino]acetamide
CID 1210617
N-(2,4-dimethylphenyl)-2-(2-methoxy-5-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 30172229

Frequently Asked Questions

What is the IUPAC name of N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(2-methoxy-5-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide?
The IUPAC name of N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(2-methoxy-5-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide (CID 51344516) is N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(2-methoxy-5-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide.
What is the SMILES notation for N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(2-methoxy-5-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide?
The canonical SMILES for N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(2-methoxy-5-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide is COc1ccc(C)cc1N(CC(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(2-methoxy-5-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide?
The InChIKey is DBCSCNJZFYHRHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N4O5S/c1-19-11-14-23(15-12-19)38(35,36)31(24-17-20(2)13-16-25(24)37-5)18-26(33)29-27-21(3)30(4)32(28(27)34)22-9-7-6-8-10-22/h6-17H,18H2,1-5H3,(H,29,33).
What are the key properties of N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(2-methoxy-5-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide?
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(2-methoxy-5-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide has a molecular weight of 534.64 g/mol, XLogP of 3.94, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(2-methoxy-5-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide is sourced from PubChem (CID 51344516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).