3-chloro-4-[(2-methyl-1-oxo-3,4-dihydroisoquinolin-6-yl)sulfamoyl]benzoic acid

C17H15ClN2O5S — CID 167754627

IUPAC3-chloro-4-[(2-methyl-1-oxo-3,4-dihydroisoquinolin-6-yl)sulfamoyl]benzoic acid
SMILESCN1CCc2cc(NS(=O)(=O)c3ccc(C(=O)O)cc3Cl)ccc2C1=O
InChIInChI=1S/C17H15ClN2O5S/c1-20-7-6-10-8-12(3-4-13(10)16(20)21)19-26(24,25)15-5-2-11(17(22)23)9-14(15)18/h2-5,8-9,19H,6-7H2,1H3,(H,22,23)
InChIKeyZTAPFYOYRBAYHC-UHFFFAOYSA-N
MW394.84 g/mol
LogP2.47
Rot. Bonds4

About 3-chloro-4-[(2-methyl-1-oxo-3,4-dihydroisoquinolin-6-yl)sulfamoyl]benzoic acid

3-chloro-4-[(2-methyl-1-oxo-3,4-dihydroisoquinolin-6-yl)sulfamoyl]benzoic acid (PubChem CID 167754627) has the molecular formula C17H15ClN2O5S and a molecular weight of 394.84 g/mol. Its IUPAC name is 3-chloro-4-[(2-methyl-1-oxo-3,4-dihydroisoquinolin-6-yl)sulfamoyl]benzoic acid.

Molecular Properties

Compound Name3-chloro-4-[(2-methyl-1-oxo-3,4-dihydroisoquinolin-6-yl)sulfamoyl]benzoic acid
PubChem CID167754627
Molecular FormulaC17H15ClN2O5S
Molecular Weight394.84 g/mol
Exact Mass394.04
IUPAC Name3-chloro-4-[(2-methyl-1-oxo-3,4-dihydroisoquinolin-6-yl)sulfamoyl]benzoic acid
SMILESCN1CCc2cc(NS(=O)(=O)c3ccc(C(=O)O)cc3Cl)ccc2C1=O
InChIInChI=1S/C17H15ClN2O5S/c1-20-7-6-10-8-12(3-4-13(10)16(20)21)19-26(24,25)15-5-2-11(17(22)23)9-14(15)18/h2-5,8-9,19H,6-7H2,1H3,(H,22,23)
InChIKeyZTAPFYOYRBAYHC-UHFFFAOYSA-N
XLogP2.47
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.84
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-chloro-4-[(3-chloro-4-pyrrolidin-1-ylphenyl)sulfamoyl]benzoic acid
CID 91645072
N-(1-acetyl-2,3-dihydroindol-5-yl)-2-chlorobenzenesulfonamide
CID 42388549
5-methyl-3-[(2-methyl-1-oxo-3,4-dihydroisoquinolin-6-yl)carbamoyl]hexanoic acid
CID 146106715
2-[4-chloro-3-[(4-chlorophenyl)sulfamoyl]phenyl]-1,3-dioxoisoindole-5-carboxylic acid
CID 4075586
N-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-2-chlorobenzenesulfonamide
CID 16943710
methyl 3-chloro-4-[(4-methylphenyl)sulfamoyl]benzoate
CID 60621362
4-chloro-N-(1-methylpiperidin-4-yl)-3-(phenylsulfamoyl)benzamide
CID 50875246
2-methyl-N-(1-methyl-2,3-dihydroindol-5-yl)benzenesulfonamide
CID 110729408
3-[(2-chloro-4-methylphenyl)sulfonylamino]-4-methylbenzoic acid
CID 32673907
N-(1-acetyl-2,3-dihydroindol-5-yl)-2,5-dichlorobenzenesulfonamide
CID 42388553
4-[(2,5-dichlorophenyl)sulfonylamino]benzoic acid
CID 776763
N-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-2,5-dichlorobenzenesulfonamide
CID 16943714

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[(2-methyl-1-oxo-3,4-dihydroisoquinolin-6-yl)sulfamoyl]benzoic acid?
The IUPAC name of 3-chloro-4-[(2-methyl-1-oxo-3,4-dihydroisoquinolin-6-yl)sulfamoyl]benzoic acid (CID 167754627) is 3-chloro-4-[(2-methyl-1-oxo-3,4-dihydroisoquinolin-6-yl)sulfamoyl]benzoic acid.
What is the SMILES notation for 3-chloro-4-[(2-methyl-1-oxo-3,4-dihydroisoquinolin-6-yl)sulfamoyl]benzoic acid?
The canonical SMILES for 3-chloro-4-[(2-methyl-1-oxo-3,4-dihydroisoquinolin-6-yl)sulfamoyl]benzoic acid is CN1CCc2cc(NS(=O)(=O)c3ccc(C(=O)O)cc3Cl)ccc2C1=O.
What is the InChIKey of 3-chloro-4-[(2-methyl-1-oxo-3,4-dihydroisoquinolin-6-yl)sulfamoyl]benzoic acid?
The InChIKey is ZTAPFYOYRBAYHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN2O5S/c1-20-7-6-10-8-12(3-4-13(10)16(20)21)19-26(24,25)15-5-2-11(17(22)23)9-14(15)18/h2-5,8-9,19H,6-7H2,1H3,(H,22,23).
What are the key properties of 3-chloro-4-[(2-methyl-1-oxo-3,4-dihydroisoquinolin-6-yl)sulfamoyl]benzoic acid?
3-chloro-4-[(2-methyl-1-oxo-3,4-dihydroisoquinolin-6-yl)sulfamoyl]benzoic acid has a molecular weight of 394.84 g/mol, XLogP of 2.47, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[(2-methyl-1-oxo-3,4-dihydroisoquinolin-6-yl)sulfamoyl]benzoic acid is sourced from PubChem (CID 167754627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).