[2-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]anilino]-2-oxoethyl] 2-methyl-4-(4-methylphenyl)-1-oxoisoquinoline-3-carboxylate

C31H27N5O6S — CID 25043741

IUPAC[2-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]anilino]-2-oxoethyl] 2-methyl-4-(4-methylphenyl)-1-oxoisoquinoline-3-carboxylate
SMILESCc1ccc(-c2c(C(=O)OCC(=O)Nc3ccc(S(=O)(=O)Nc4nccc(C)n4)cc3)n(C)c(=O)c3ccccc23)cc1
InChIInChI=1S/C31H27N5O6S/c1-19-8-10-21(11-9-19)27-24-6-4-5-7-25(24)29(38)36(3)28(27)30(39)42-18-26(37)34-22-12-14-23(15-13-22)43(40,41)35-31-32-17-16-20(2)33-31/h4-17H,18H2,1-3H3,(H,34,37)(H,32,33,35)
InChIKeyFOFZRLNYPAWCAS-UHFFFAOYSA-N
MW597.65 g/mol
LogP4.21
Rot. Bonds8

About [2-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]anilino]-2-oxoethyl] 2-methyl-4-(4-methylphenyl)-1-oxoisoquinoline-3-carboxylate

[2-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]anilino]-2-oxoethyl] 2-methyl-4-(4-methylphenyl)-1-oxoisoquinoline-3-carboxylate (PubChem CID 25043741) has the molecular formula C31H27N5O6S and a molecular weight of 597.65 g/mol. Its IUPAC name is [2-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]anilino]-2-oxoethyl] 2-methyl-4-(4-methylphenyl)-1-oxoisoquinoline-3-carboxylate.

Molecular Properties

Compound Name[2-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]anilino]-2-oxoethyl] 2-methyl-4-(4-methylphenyl)-1-oxoisoquinoline-3-carboxylate
PubChem CID25043741
Molecular FormulaC31H27N5O6S
Molecular Weight597.65 g/mol
Exact Mass597.17
IUPAC Name[2-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]anilino]-2-oxoethyl] 2-methyl-4-(4-methylphenyl)-1-oxoisoquinoline-3-carboxylate
SMILESCc1ccc(-c2c(C(=O)OCC(=O)Nc3ccc(S(=O)(=O)Nc4nccc(C)n4)cc3)n(C)c(=O)c3ccccc23)cc1
InChIInChI=1S/C31H27N5O6S/c1-19-8-10-21(11-9-19)27-24-6-4-5-7-25(24)29(38)36(3)28(27)30(39)42-18-26(37)34-22-12-14-23(15-13-22)43(40,41)35-31-32-17-16-20(2)33-31/h4-17H,18H2,1-3H3,(H,34,37)(H,32,33,35)
InChIKeyFOFZRLNYPAWCAS-UHFFFAOYSA-N
XLogP4.21
TPSA149.35 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500597.65
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

[2-[(5-methyl-2-pyridinyl)amino]-2-oxoethyl] 2-methyl-1-oxo-4-phenylisoquinoline-3-carboxylate
CID 23744378
[2-(4-iodoanilino)-2-oxoethyl] 2-methyl-1-oxo-4-phenylisoquinoline-3-carboxylate
CID 23971557
[2-(4-ethoxyanilino)-2-oxoethyl] 2-methyl-1-oxo-4-phenylisoquinoline-3-carboxylate
CID 23802631
[2-oxo-2-(4-phenoxyanilino)ethyl] 2-methyl-1-oxo-4-phenylisoquinoline-3-carboxylate
CID 23802633
[2-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]anilino]-2-oxoethyl] 2-propan-2-yl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate
CID 25049554
[2-(2,6-dimethylanilino)-2-oxoethyl] 2-methyl-1-oxo-4-phenylisoquinoline-3-carboxylate
CID 23802606
2-(2,5-dimethylphenoxy)-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]acetamide
CID 30390308
[2-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]anilino]-2-oxoethyl] 2-pyridin-3-yl-3H-benzimidazole-5-carboxylate
CID 25042215
N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]-2-pyridin-2-ylsulfanylacetamide
CID 25043654
2-(3,5-dimethoxyphenoxy)-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]acetamide
CID 92681019
[2-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]anilino]-2-oxoethyl] 4-(1H-imidazol-2-yl)benzoate
CID 25036442
[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 4-(4-chlorophenyl)-2-methyl-1-oxoisoquinoline-3-carboxylate
CID 23971616

Frequently Asked Questions

What is the IUPAC name of [2-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]anilino]-2-oxoethyl] 2-methyl-4-(4-methylphenyl)-1-oxoisoquinoline-3-carboxylate?
The IUPAC name of [2-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]anilino]-2-oxoethyl] 2-methyl-4-(4-methylphenyl)-1-oxoisoquinoline-3-carboxylate (CID 25043741) is [2-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]anilino]-2-oxoethyl] 2-methyl-4-(4-methylphenyl)-1-oxoisoquinoline-3-carboxylate.
What is the SMILES notation for [2-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]anilino]-2-oxoethyl] 2-methyl-4-(4-methylphenyl)-1-oxoisoquinoline-3-carboxylate?
The canonical SMILES for [2-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]anilino]-2-oxoethyl] 2-methyl-4-(4-methylphenyl)-1-oxoisoquinoline-3-carboxylate is Cc1ccc(-c2c(C(=O)OCC(=O)Nc3ccc(S(=O)(=O)Nc4nccc(C)n4)cc3)n(C)c(=O)c3ccccc23)cc1.
What is the InChIKey of [2-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]anilino]-2-oxoethyl] 2-methyl-4-(4-methylphenyl)-1-oxoisoquinoline-3-carboxylate?
The InChIKey is FOFZRLNYPAWCAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27N5O6S/c1-19-8-10-21(11-9-19)27-24-6-4-5-7-25(24)29(38)36(3)28(27)30(39)42-18-26(37)34-22-12-14-23(15-13-22)43(40,41)35-31-32-17-16-20(2)33-31/h4-17H,18H2,1-3H3,(H,34,37)(H,32,33,35).
What are the key properties of [2-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]anilino]-2-oxoethyl] 2-methyl-4-(4-methylphenyl)-1-oxoisoquinoline-3-carboxylate?
[2-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]anilino]-2-oxoethyl] 2-methyl-4-(4-methylphenyl)-1-oxoisoquinoline-3-carboxylate has a molecular weight of 597.65 g/mol, XLogP of 4.21, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]anilino]-2-oxoethyl] 2-methyl-4-(4-methylphenyl)-1-oxoisoquinoline-3-carboxylate is sourced from PubChem (CID 25043741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).