2-(benzenesulfonyl)-1,3-dihydroisoindole-5-carboxylic acid

C15H13NO4S — CID 82177450

IUPAC2-(benzenesulfonyl)-1,3-dihydroisoindole-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)CN(S(=O)(=O)c1ccccc1)C2
InChIInChI=1S/C15H13NO4S/c17-15(18)11-6-7-12-9-16(10-13(12)8-11)21(19,20)14-4-2-1-3-5-14/h1-8H,9-10H2,(H,17,18)
InChIKeyLXAMFIXYBCESJT-UHFFFAOYSA-N
MW303.34 g/mol
LogP2.09
Rot. Bonds3

About 2-(benzenesulfonyl)-1,3-dihydroisoindole-5-carboxylic acid

2-(benzenesulfonyl)-1,3-dihydroisoindole-5-carboxylic acid (PubChem CID 82177450) has the molecular formula C15H13NO4S and a molecular weight of 303.34 g/mol. Its IUPAC name is 2-(benzenesulfonyl)-1,3-dihydroisoindole-5-carboxylic acid.

Molecular Properties

Compound Name2-(benzenesulfonyl)-1,3-dihydroisoindole-5-carboxylic acid
PubChem CID82177450
Molecular FormulaC15H13NO4S
Molecular Weight303.34 g/mol
Exact Mass303.06
IUPAC Name2-(benzenesulfonyl)-1,3-dihydroisoindole-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)CN(S(=O)(=O)c1ccccc1)C2
InChIInChI=1S/C15H13NO4S/c17-15(18)11-6-7-12-9-16(10-13(12)8-11)21(19,20)14-4-2-1-3-5-14/h1-8H,9-10H2,(H,17,18)
InChIKeyLXAMFIXYBCESJT-UHFFFAOYSA-N
XLogP2.09
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.34
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-tert-butylphenyl)sulfonyl-1,3-dihydroisoindole-5-carboxamide
CID 91106615
3-[(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]benzoic acid
CID 71462465
N-[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-3,4-dimethylbenzamide
CID 16930767
2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-7-carboxylic acid
CID 68580086
2-(4-methylphenyl)sulfonyl-5-phenyl-1,3-dihydroisoindole
CID 11268113
2-(3-methoxypropylsulfonyl)-1,3-dihydroisoindole-5-carboxylic acid
CID 103997430
2-(benzenesulfonyl)-5-(1-cyclobutylpiperidin-4-yl)-1,3-dihydroisoindole
CID 155541144
N-[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-3,4-dichlorobenzamide
CID 16930749
2-(benzenesulfonyl)-5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3-dihydroisoindole
CID 56969169
2-[butyl(methyl)sulfamoyl]-1,3-dihydroisoindole-5-carboxylic acid
CID 103997398
4-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]benzene-1,3-dicarboxylic acid
CID 174517667
2-(benzenesulfonyl)-5-(1-propylpiperidin-4-yl)-1,3-dihydroisoindole
CID 155566829

Frequently Asked Questions

What is the IUPAC name of 2-(benzenesulfonyl)-1,3-dihydroisoindole-5-carboxylic acid?
The IUPAC name of 2-(benzenesulfonyl)-1,3-dihydroisoindole-5-carboxylic acid (CID 82177450) is 2-(benzenesulfonyl)-1,3-dihydroisoindole-5-carboxylic acid.
What is the SMILES notation for 2-(benzenesulfonyl)-1,3-dihydroisoindole-5-carboxylic acid?
The canonical SMILES for 2-(benzenesulfonyl)-1,3-dihydroisoindole-5-carboxylic acid is O=C(O)c1ccc2c(c1)CN(S(=O)(=O)c1ccccc1)C2.
What is the InChIKey of 2-(benzenesulfonyl)-1,3-dihydroisoindole-5-carboxylic acid?
The InChIKey is LXAMFIXYBCESJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NO4S/c17-15(18)11-6-7-12-9-16(10-13(12)8-11)21(19,20)14-4-2-1-3-5-14/h1-8H,9-10H2,(H,17,18).
What are the key properties of 2-(benzenesulfonyl)-1,3-dihydroisoindole-5-carboxylic acid?
2-(benzenesulfonyl)-1,3-dihydroisoindole-5-carboxylic acid has a molecular weight of 303.34 g/mol, XLogP of 2.09, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfonyl)-1,3-dihydroisoindole-5-carboxylic acid is sourced from PubChem (CID 82177450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).