[1-oxo-1-[4-(pyridin-2-ylsulfamoyl)anilino]propan-2-yl] 2-methyl-1-oxo-4-phenylisoquinoline-3-carboxylate

C31H26N4O6S — CID 25039818

IUPAC[1-oxo-1-[4-(pyridin-2-ylsulfamoyl)anilino]propan-2-yl] 2-methyl-1-oxo-4-phenylisoquinoline-3-carboxylate
SMILESCC(OC(=O)c1c(-c2ccccc2)c2ccccc2c(=O)n1C)C(=O)Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1
InChIInChI=1S/C31H26N4O6S/c1-20(29(36)33-22-15-17-23(18-16-22)42(39,40)34-26-14-8-9-19-32-26)41-31(38)28-27(21-10-4-3-5-11-21)24-12-6-7-13-25(24)30(37)35(28)2/h3-20H,1-2H3,(H,32,34)(H,33,36)
InChIKeyTXLPFQJXTKWFTI-UHFFFAOYSA-N
MW582.64 g/mol
LogP4.59
Rot. Bonds8

About [1-oxo-1-[4-(pyridin-2-ylsulfamoyl)anilino]propan-2-yl] 2-methyl-1-oxo-4-phenylisoquinoline-3-carboxylate

[1-oxo-1-[4-(pyridin-2-ylsulfamoyl)anilino]propan-2-yl] 2-methyl-1-oxo-4-phenylisoquinoline-3-carboxylate (PubChem CID 25039818) has the molecular formula C31H26N4O6S and a molecular weight of 582.64 g/mol. Its IUPAC name is [1-oxo-1-[4-(pyridin-2-ylsulfamoyl)anilino]propan-2-yl] 2-methyl-1-oxo-4-phenylisoquinoline-3-carboxylate.

Molecular Properties

Compound Name[1-oxo-1-[4-(pyridin-2-ylsulfamoyl)anilino]propan-2-yl] 2-methyl-1-oxo-4-phenylisoquinoline-3-carboxylate
PubChem CID25039818
Molecular FormulaC31H26N4O6S
Molecular Weight582.64 g/mol
Exact Mass582.16
IUPAC Name[1-oxo-1-[4-(pyridin-2-ylsulfamoyl)anilino]propan-2-yl] 2-methyl-1-oxo-4-phenylisoquinoline-3-carboxylate
SMILESCC(OC(=O)c1c(-c2ccccc2)c2ccccc2c(=O)n1C)C(=O)Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1
InChIInChI=1S/C31H26N4O6S/c1-20(29(36)33-22-15-17-23(18-16-22)42(39,40)34-26-14-8-9-19-32-26)41-31(38)28-27(21-10-4-3-5-11-21)24-12-6-7-13-25(24)30(37)35(28)2/h3-20H,1-2H3,(H,32,34)(H,33,36)
InChIKeyTXLPFQJXTKWFTI-UHFFFAOYSA-N
XLogP4.59
TPSA136.46 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.64
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

[1-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]anilino]-1-oxopropan-2-yl] 2-methyl-1-oxo-4-phenylisoquinoline-3-carboxylate
CID 25034891
[1-[(4-methyl-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-methyl-1-oxo-4-phenylisoquinoline-3-carboxylate
CID 23999816
(2R)-2-(4-phenylphenoxy)-N-[4-(pyridin-2-ylsulfamoyl)phenyl]propanamide
CID 1177983
[1-(2-methylanilino)-1-oxopropan-2-yl] 2-methyl-1-oxo-4-phenylisoquinoline-3-carboxylate
CID 23887973
[1-oxo-1-(pyridin-3-ylamino)propan-2-yl] 4-(4-chlorophenyl)-2-methyl-1-oxoisoquinoline-3-carboxylate
CID 23831848
2-chloro-N-[4-(pyridin-2-ylsulfamoyl)phenyl]propanamide
CID 71300028
[1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 4-(4-chlorophenyl)-2-methyl-1-oxoisoquinoline-3-carboxylate
CID 23773886
(2R)-2-phenylsulfanyl-N-[4-(pyridin-2-ylsulfamoyl)phenyl]propanamide
CID 92674258
2-(3-ethylphenoxy)-N-[4-(pyridin-2-ylsulfamoyl)phenyl]propanamide
CID 53267157
[2-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]anilino]-2-oxoethyl] 2-methyl-4-(4-methylphenyl)-1-oxoisoquinoline-3-carboxylate
CID 25043741
[1-(4-acetamidoanilino)-1-oxobutan-2-yl] 2-methyl-4-(4-methylphenyl)-1-oxoisoquinoline-3-carboxylate
CID 23944256
3-methyl-N-[4-(pyridin-2-ylsulfamoyl)phenyl]butanamide
CID 19204194

Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-[4-(pyridin-2-ylsulfamoyl)anilino]propan-2-yl] 2-methyl-1-oxo-4-phenylisoquinoline-3-carboxylate?
The IUPAC name of [1-oxo-1-[4-(pyridin-2-ylsulfamoyl)anilino]propan-2-yl] 2-methyl-1-oxo-4-phenylisoquinoline-3-carboxylate (CID 25039818) is [1-oxo-1-[4-(pyridin-2-ylsulfamoyl)anilino]propan-2-yl] 2-methyl-1-oxo-4-phenylisoquinoline-3-carboxylate.
What is the SMILES notation for [1-oxo-1-[4-(pyridin-2-ylsulfamoyl)anilino]propan-2-yl] 2-methyl-1-oxo-4-phenylisoquinoline-3-carboxylate?
The canonical SMILES for [1-oxo-1-[4-(pyridin-2-ylsulfamoyl)anilino]propan-2-yl] 2-methyl-1-oxo-4-phenylisoquinoline-3-carboxylate is CC(OC(=O)c1c(-c2ccccc2)c2ccccc2c(=O)n1C)C(=O)Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1.
What is the InChIKey of [1-oxo-1-[4-(pyridin-2-ylsulfamoyl)anilino]propan-2-yl] 2-methyl-1-oxo-4-phenylisoquinoline-3-carboxylate?
The InChIKey is TXLPFQJXTKWFTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26N4O6S/c1-20(29(36)33-22-15-17-23(18-16-22)42(39,40)34-26-14-8-9-19-32-26)41-31(38)28-27(21-10-4-3-5-11-21)24-12-6-7-13-25(24)30(37)35(28)2/h3-20H,1-2H3,(H,32,34)(H,33,36).
What are the key properties of [1-oxo-1-[4-(pyridin-2-ylsulfamoyl)anilino]propan-2-yl] 2-methyl-1-oxo-4-phenylisoquinoline-3-carboxylate?
[1-oxo-1-[4-(pyridin-2-ylsulfamoyl)anilino]propan-2-yl] 2-methyl-1-oxo-4-phenylisoquinoline-3-carboxylate has a molecular weight of 582.64 g/mol, XLogP of 4.59, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-oxo-1-[4-(pyridin-2-ylsulfamoyl)anilino]propan-2-yl] 2-methyl-1-oxo-4-phenylisoquinoline-3-carboxylate is sourced from PubChem (CID 25039818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).