3-[[2-(2-hydroxy-4-methoxybenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]sulfamoyl]benzoic acid

C24H22N2O7S — CID 171682753

IUPAC3-[[2-(2-hydroxy-4-methoxybenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]sulfamoyl]benzoic acid
SMILESCOc1ccc(C(=O)N2CCc3ccc(NS(=O)(=O)c4cccc(C(=O)O)c4)cc3C2)c(O)c1
InChIInChI=1S/C24H22N2O7S/c1-33-19-7-8-21(22(27)13-19)23(28)26-10-9-15-5-6-18(11-17(15)14-26)25-34(31,32)20-4-2-3-16(12-20)24(29)30/h2-8,11-13,25,27H,9-10,14H2,1H3,(H,29,30)
InChIKeyKKAZHPPAWBFAEA-UHFFFAOYSA-N
MW482.51 g/mol
LogP3.10
Rot. Bonds6

About 3-[[2-(2-hydroxy-4-methoxybenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]sulfamoyl]benzoic acid

3-[[2-(2-hydroxy-4-methoxybenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]sulfamoyl]benzoic acid (PubChem CID 171682753) has the molecular formula C24H22N2O7S and a molecular weight of 482.51 g/mol. Its IUPAC name is 3-[[2-(2-hydroxy-4-methoxybenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]sulfamoyl]benzoic acid.

Molecular Properties

Compound Name3-[[2-(2-hydroxy-4-methoxybenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]sulfamoyl]benzoic acid
PubChem CID171682753
Molecular FormulaC24H22N2O7S
Molecular Weight482.51 g/mol
Exact Mass482.11
IUPAC Name3-[[2-(2-hydroxy-4-methoxybenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]sulfamoyl]benzoic acid
SMILESCOc1ccc(C(=O)N2CCc3ccc(NS(=O)(=O)c4cccc(C(=O)O)c4)cc3C2)c(O)c1
InChIInChI=1S/C24H22N2O7S/c1-33-19-7-8-21(22(27)13-19)23(28)26-10-9-15-5-6-18(11-17(15)14-26)25-34(31,32)20-4-2-3-16(12-20)24(29)30/h2-8,11-13,25,27H,9-10,14H2,1H3,(H,29,30)
InChIKeyKKAZHPPAWBFAEA-UHFFFAOYSA-N
XLogP3.10
TPSA133.24 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.51
LogP ≤ 53.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 3-[[2-(2-hydroxy-4-methoxybenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]sulfamoyl]benzoic acid with MolForge

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Related Compounds

N-(2-benzoyl-3,4-dihydro-1H-isoquinolin-7-yl)-5,6,7,8-tetrahydronaphthalene-2-sulfonamide
CID 16944293
3-[[4-[(4-methoxyphenyl)sulfamoyl]phenyl]sulfamoyl]benzoic acid
CID 2414183
N-(4-methoxyphenyl)-3-(4-methylpiperazine-1-carbonyl)benzenesulfonamide
CID 7908038
3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-propan-2-ylbenzenesulfonamide
CID 38408399
methyl 3-[(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)sulfonylamino]benzoate
CID 110300877
N-[2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]benzenesulfonamide
CID 16943910
2,4-dimethoxy-N-(2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl)benzenesulfonamide
CID 16943836
N-(2-benzoyl-3,4-dihydro-1H-isoquinolin-7-yl)thiophene-2-sulfonamide
CID 16944267
N-[2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]-3-methylbenzenesulfonamide
CID 16926329
4-[[3-[(4-methoxyphenyl)sulfamoyl]benzoyl]amino]benzoic acid
CID 6611513
methyl 7-[(4-methoxycarbonylphenyl)sulfonylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 121035000
N-cyclopropyl-3-[(3-methoxyphenyl)sulfamoyl]benzamide
CID 109062340

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(2-hydroxy-4-methoxybenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]sulfamoyl]benzoic acid?
The IUPAC name of 3-[[2-(2-hydroxy-4-methoxybenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]sulfamoyl]benzoic acid (CID 171682753) is 3-[[2-(2-hydroxy-4-methoxybenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]sulfamoyl]benzoic acid.
What is the SMILES notation for 3-[[2-(2-hydroxy-4-methoxybenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]sulfamoyl]benzoic acid?
The canonical SMILES for 3-[[2-(2-hydroxy-4-methoxybenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]sulfamoyl]benzoic acid is COc1ccc(C(=O)N2CCc3ccc(NS(=O)(=O)c4cccc(C(=O)O)c4)cc3C2)c(O)c1.
What is the InChIKey of 3-[[2-(2-hydroxy-4-methoxybenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]sulfamoyl]benzoic acid?
The InChIKey is KKAZHPPAWBFAEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N2O7S/c1-33-19-7-8-21(22(27)13-19)23(28)26-10-9-15-5-6-18(11-17(15)14-26)25-34(31,32)20-4-2-3-16(12-20)24(29)30/h2-8,11-13,25,27H,9-10,14H2,1H3,(H,29,30).
What are the key properties of 3-[[2-(2-hydroxy-4-methoxybenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]sulfamoyl]benzoic acid?
3-[[2-(2-hydroxy-4-methoxybenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]sulfamoyl]benzoic acid has a molecular weight of 482.51 g/mol, XLogP of 3.10, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(2-hydroxy-4-methoxybenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]sulfamoyl]benzoic acid is sourced from PubChem (CID 171682753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).