3-[[6-(5-methyl-1H-pyrazol-4-yl)-1-oxoisoquinolin-2-yl]methyl]-N-(3-sulfamoylphenyl)benzamide

C27H23N5O4S — CID 164572225

IUPAC3-[[6-(5-methyl-1H-pyrazol-4-yl)-1-oxoisoquinolin-2-yl]methyl]-N-(3-sulfamoylphenyl)benzamide
SMILESCc1[nH]ncc1-c1ccc2c(=O)n(Cc3cccc(C(=O)Nc4cccc(S(N)(=O)=O)c4)c3)ccc2c1
InChIInChI=1S/C27H23N5O4S/c1-17-25(15-29-31-17)19-8-9-24-20(13-19)10-11-32(27(24)34)16-18-4-2-5-21(12-18)26(33)30-22-6-3-7-23(14-22)37(28,35)36/h2-15H,16H2,1H3,(H,29,31)(H,30,33)(H2,28,35,36)
InChIKeyNESIRIRYXLEOCD-UHFFFAOYSA-N
MW513.58 g/mol
LogP3.65
Rot. Bonds6

About 3-[[6-(5-methyl-1H-pyrazol-4-yl)-1-oxoisoquinolin-2-yl]methyl]-N-(3-sulfamoylphenyl)benzamide

3-[[6-(5-methyl-1H-pyrazol-4-yl)-1-oxoisoquinolin-2-yl]methyl]-N-(3-sulfamoylphenyl)benzamide (PubChem CID 164572225) has the molecular formula C27H23N5O4S and a molecular weight of 513.58 g/mol. Its IUPAC name is 3-[[6-(5-methyl-1H-pyrazol-4-yl)-1-oxoisoquinolin-2-yl]methyl]-N-(3-sulfamoylphenyl)benzamide.

Molecular Properties

Compound Name3-[[6-(5-methyl-1H-pyrazol-4-yl)-1-oxoisoquinolin-2-yl]methyl]-N-(3-sulfamoylphenyl)benzamide
PubChem CID164572225
Molecular FormulaC27H23N5O4S
Molecular Weight513.58 g/mol
Exact Mass513.15
IUPAC Name3-[[6-(5-methyl-1H-pyrazol-4-yl)-1-oxoisoquinolin-2-yl]methyl]-N-(3-sulfamoylphenyl)benzamide
SMILESCc1[nH]ncc1-c1ccc2c(=O)n(Cc3cccc(C(=O)Nc4cccc(S(N)(=O)=O)c4)c3)ccc2c1
InChIInChI=1S/C27H23N5O4S/c1-17-25(15-29-31-17)19-8-9-24-20(13-19)10-11-32(27(24)34)16-18-4-2-5-21(12-18)26(33)30-22-6-3-7-23(14-22)37(28,35)36/h2-15H,16H2,1H3,(H,29,31)(H,30,33)(H2,28,35,36)
InChIKeyNESIRIRYXLEOCD-UHFFFAOYSA-N
XLogP3.65
TPSA139.94 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.58
LogP ≤ 53.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[6-(5-methyl-1H-pyrazol-4-yl)-1-oxoisoquinolin-2-yl]methyl]-N-(3-sulfamoylphenyl)benzamide?
The IUPAC name of 3-[[6-(5-methyl-1H-pyrazol-4-yl)-1-oxoisoquinolin-2-yl]methyl]-N-(3-sulfamoylphenyl)benzamide (CID 164572225) is 3-[[6-(5-methyl-1H-pyrazol-4-yl)-1-oxoisoquinolin-2-yl]methyl]-N-(3-sulfamoylphenyl)benzamide.
What is the SMILES notation for 3-[[6-(5-methyl-1H-pyrazol-4-yl)-1-oxoisoquinolin-2-yl]methyl]-N-(3-sulfamoylphenyl)benzamide?
The canonical SMILES for 3-[[6-(5-methyl-1H-pyrazol-4-yl)-1-oxoisoquinolin-2-yl]methyl]-N-(3-sulfamoylphenyl)benzamide is Cc1[nH]ncc1-c1ccc2c(=O)n(Cc3cccc(C(=O)Nc4cccc(S(N)(=O)=O)c4)c3)ccc2c1.
What is the InChIKey of 3-[[6-(5-methyl-1H-pyrazol-4-yl)-1-oxoisoquinolin-2-yl]methyl]-N-(3-sulfamoylphenyl)benzamide?
The InChIKey is NESIRIRYXLEOCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N5O4S/c1-17-25(15-29-31-17)19-8-9-24-20(13-19)10-11-32(27(24)34)16-18-4-2-5-21(12-18)26(33)30-22-6-3-7-23(14-22)37(28,35)36/h2-15H,16H2,1H3,(H,29,31)(H,30,33)(H2,28,35,36).
What are the key properties of 3-[[6-(5-methyl-1H-pyrazol-4-yl)-1-oxoisoquinolin-2-yl]methyl]-N-(3-sulfamoylphenyl)benzamide?
3-[[6-(5-methyl-1H-pyrazol-4-yl)-1-oxoisoquinolin-2-yl]methyl]-N-(3-sulfamoylphenyl)benzamide has a molecular weight of 513.58 g/mol, XLogP of 3.65, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-(5-methyl-1H-pyrazol-4-yl)-1-oxoisoquinolin-2-yl]methyl]-N-(3-sulfamoylphenyl)benzamide is sourced from PubChem (CID 164572225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).