5-sulfamoyl-1,3-dihydroisoindole-2-carboxylic acid

C9H10N2O4S — CID 71089634

IUPAC5-sulfamoyl-1,3-dihydroisoindole-2-carboxylic acid
SMILESNS(=O)(=O)c1ccc2c(c1)CN(C(=O)O)C2
InChIInChI=1S/C9H10N2O4S/c10-16(14,15)8-2-1-6-4-11(9(12)13)5-7(6)3-8/h1-3H,4-5H2,(H,12,13)(H2,10,14,15)
InChIKeyVAKKUTRSQFHQBX-UHFFFAOYSA-N
MW242.26 g/mol
LogP0.33
Rot. Bonds1

About 5-sulfamoyl-1,3-dihydroisoindole-2-carboxylic acid

5-sulfamoyl-1,3-dihydroisoindole-2-carboxylic acid (PubChem CID 71089634) has the molecular formula C9H10N2O4S and a molecular weight of 242.26 g/mol. Its IUPAC name is 5-sulfamoyl-1,3-dihydroisoindole-2-carboxylic acid.

Molecular Properties

Compound Name5-sulfamoyl-1,3-dihydroisoindole-2-carboxylic acid
PubChem CID71089634
Molecular FormulaC9H10N2O4S
Molecular Weight242.26 g/mol
Exact Mass242.04
IUPAC Name5-sulfamoyl-1,3-dihydroisoindole-2-carboxylic acid
SMILESNS(=O)(=O)c1ccc2c(c1)CN(C(=O)O)C2
InChIInChI=1S/C9H10N2O4S/c10-16(14,15)8-2-1-6-4-11(9(12)13)5-7(6)3-8/h1-3H,4-5H2,(H,12,13)(H2,10,14,15)
InChIKeyVAKKUTRSQFHQBX-UHFFFAOYSA-N
XLogP0.33
TPSA100.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.26
LogP ≤ 50.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-carbamoyl-1,3-dihydroisoindole-2-carboxylic acid
CID 174890707
2-(4-methylbenzoyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide
CID 110294064
2-(cyclohexanecarbonyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide
CID 110294055
N-benzyl-7-sulfamoyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 110354899
2-(4-tert-butylbenzoyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide
CID 110294078
N-butan-2-yl-7-sulfamoyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 110632531
2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide
CID 110294059
3-(pyrrolidine-1-carbonyl)-1,2,4,5-tetrahydro-3-benzazepine-7-sulfonamide
CID 21434436
5-ethyl-1,3-dihydroisoindole-2-carboxylic acid
CID 143402726
2-[3-(4-fluorophenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-7-sulfonamide
CID 110632520
4-(6,7-dihydroxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)benzenesulfonamide
CID 91827506
2-[3-(2-chlorophenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-7-sulfonamide
CID 110632522

Frequently Asked Questions

What is the IUPAC name of 5-sulfamoyl-1,3-dihydroisoindole-2-carboxylic acid?
The IUPAC name of 5-sulfamoyl-1,3-dihydroisoindole-2-carboxylic acid (CID 71089634) is 5-sulfamoyl-1,3-dihydroisoindole-2-carboxylic acid.
What is the SMILES notation for 5-sulfamoyl-1,3-dihydroisoindole-2-carboxylic acid?
The canonical SMILES for 5-sulfamoyl-1,3-dihydroisoindole-2-carboxylic acid is NS(=O)(=O)c1ccc2c(c1)CN(C(=O)O)C2.
What is the InChIKey of 5-sulfamoyl-1,3-dihydroisoindole-2-carboxylic acid?
The InChIKey is VAKKUTRSQFHQBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2O4S/c10-16(14,15)8-2-1-6-4-11(9(12)13)5-7(6)3-8/h1-3H,4-5H2,(H,12,13)(H2,10,14,15).
What are the key properties of 5-sulfamoyl-1,3-dihydroisoindole-2-carboxylic acid?
5-sulfamoyl-1,3-dihydroisoindole-2-carboxylic acid has a molecular weight of 242.26 g/mol, XLogP of 0.33, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-sulfamoyl-1,3-dihydroisoindole-2-carboxylic acid is sourced from PubChem (CID 71089634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).