2-(3,4-dimethyl-5-sulfamoylbenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

C19H20N2O5S — CID 119196126

IUPAC2-(3,4-dimethyl-5-sulfamoylbenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESCc1cc(C(=O)N2Cc3ccccc3CC2C(=O)O)cc(S(N)(=O)=O)c1C
InChIInChI=1S/C19H20N2O5S/c1-11-7-15(9-17(12(11)2)27(20,25)26)18(22)21-10-14-6-4-3-5-13(14)8-16(21)19(23)24/h3-7,9,16H,8,10H2,1-2H3,(H,23,24)(H2,20,25,26)
InChIKeyLQMWRYAABYYPLE-UHFFFAOYSA-N
MW388.45 g/mol
LogP1.60
Rot. Bonds3

About 2-(3,4-dimethyl-5-sulfamoylbenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

2-(3,4-dimethyl-5-sulfamoylbenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (PubChem CID 119196126) has the molecular formula C19H20N2O5S and a molecular weight of 388.45 g/mol. Its IUPAC name is 2-(3,4-dimethyl-5-sulfamoylbenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name2-(3,4-dimethyl-5-sulfamoylbenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
PubChem CID119196126
Molecular FormulaC19H20N2O5S
Molecular Weight388.45 g/mol
Exact Mass388.11
IUPAC Name2-(3,4-dimethyl-5-sulfamoylbenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESCc1cc(C(=O)N2Cc3ccccc3CC2C(=O)O)cc(S(N)(=O)=O)c1C
InChIInChI=1S/C19H20N2O5S/c1-11-7-15(9-17(12(11)2)27(20,25)26)18(22)21-10-14-6-4-3-5-13(14)8-16(21)19(23)24/h3-7,9,16H,8,10H2,1-2H3,(H,23,24)(H2,20,25,26)
InChIKeyLQMWRYAABYYPLE-UHFFFAOYSA-N
XLogP1.60
TPSA117.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.45
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-(3,4-dimethyl-5-sulfamoylbenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3S)-2-(4-methylsulfonylbenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 124546478
(3R)-2-[4-(methylsulfonylmethyl)benzoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 125132899
(3R)-2-[3-(dimethylamino)benzoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 67667435
2-(4-chlorobenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 16779266
2-(5-methylfuran-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 43209932
2-(4-propylsulfonylbenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 122146139
2-[3-methyl-4-(1,2,4-triazol-1-yl)benzoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 119196071
(3S)-2-acetyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 2303227
(3S)-2-(3-methylfuran-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 30057606
2-(2-amino-2-methylpropanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 61266832
1-(3,4-dimethyl-5-sulfamoylbenzoyl)-6-methylpiperidine-3-carboxylic acid
CID 122114271
2-(1-methyl-6-oxopyridine-3-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 119195619

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethyl-5-sulfamoylbenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The IUPAC name of 2-(3,4-dimethyl-5-sulfamoylbenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (CID 119196126) is 2-(3,4-dimethyl-5-sulfamoylbenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.
What is the SMILES notation for 2-(3,4-dimethyl-5-sulfamoylbenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The canonical SMILES for 2-(3,4-dimethyl-5-sulfamoylbenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is Cc1cc(C(=O)N2Cc3ccccc3CC2C(=O)O)cc(S(N)(=O)=O)c1C.
What is the InChIKey of 2-(3,4-dimethyl-5-sulfamoylbenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The InChIKey is LQMWRYAABYYPLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O5S/c1-11-7-15(9-17(12(11)2)27(20,25)26)18(22)21-10-14-6-4-3-5-13(14)8-16(21)19(23)24/h3-7,9,16H,8,10H2,1-2H3,(H,23,24)(H2,20,25,26).
What are the key properties of 2-(3,4-dimethyl-5-sulfamoylbenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
2-(3,4-dimethyl-5-sulfamoylbenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid has a molecular weight of 388.45 g/mol, XLogP of 1.60, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethyl-5-sulfamoylbenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is sourced from PubChem (CID 119196126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).