N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetamide

C28H30N4O5S — CID 21212082

IUPACN-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetamide
SMILESCCOc1ccc(S(=O)(=O)N(CC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C28H30N4O5S/c1-5-37-24-15-17-25(18-16-24)38(35,36)31(22-13-11-20(2)12-14-22)19-26(33)29-27-21(3)30(4)32(28(27)34)23-9-7-6-8-10-23/h6-18H,5,19H2,1-4H3,(H,29,33)
InChIKeyKHBOSOPYAGTZLB-UHFFFAOYSA-N
MW534.64 g/mol
LogP4.03
Rot. Bonds9

About N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetamide

N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetamide (PubChem CID 21212082) 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-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetamide.

Molecular Properties

Compound NameN-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetamide
PubChem CID21212082
Molecular FormulaC28H30N4O5S
Molecular Weight534.64 g/mol
Exact Mass534.19
IUPAC NameN-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetamide
SMILESCCOc1ccc(S(=O)(=O)N(CC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C28H30N4O5S/c1-5-37-24-15-17-25(18-16-24)38(35,36)31(22-13-11-20(2)12-14-22)19-26(33)29-27-21(3)30(4)32(28(27)34)23-9-7-6-8-10-23/h6-18H,5,19H2,1-4H3,(H,29,33)
InChIKeyKHBOSOPYAGTZLB-UHFFFAOYSA-N
XLogP4.03
TPSA102.64 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.64
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide
CID 2229709
2-(4-bromo-N-(4-methylphenyl)sulfonylanilino)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide
CID 51344162
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(4-fluoro-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 51344464
2-[N-(benzenesulfonyl)-4-iodoanilino]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide
CID 126181615
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(2-methoxy-5-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 51344516
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(3-ethoxy-N-methylsulfonylanilino)acetamide
CID 30265732
2-(N-(4-chlorophenyl)sulfonyl-3-methylanilino)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide
CID 126415130
2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide
CID 1287531
N-benzyl-2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetamide
CID 2958511
N-(4-acetamidophenyl)-2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 1302894
2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)-N-naphthalen-1-ylacetamide
CID 1252679
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(4-methylphenyl)sulfonylacetamide
CID 2543092

Frequently Asked Questions

What is the IUPAC name of N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetamide?
The IUPAC name of N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetamide (CID 21212082) is N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetamide.
What is the SMILES notation for N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetamide?
The canonical SMILES for N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetamide is CCOc1ccc(S(=O)(=O)N(CC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)c2ccc(C)cc2)cc1.
What is the InChIKey of N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetamide?
The InChIKey is KHBOSOPYAGTZLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N4O5S/c1-5-37-24-15-17-25(18-16-24)38(35,36)31(22-13-11-20(2)12-14-22)19-26(33)29-27-21(3)30(4)32(28(27)34)23-9-7-6-8-10-23/h6-18H,5,19H2,1-4H3,(H,29,33).
What are the key properties of N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetamide?
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetamide has a molecular weight of 534.64 g/mol, XLogP of 4.03, 9 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-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetamide is sourced from PubChem (CID 21212082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).