2-[butyl(methyl)sulfamoyl]-1,3-dihydroisoindole-5-carboxylic acid

C14H20N2O4S — CID 103997398

IUPAC2-[butyl(methyl)sulfamoyl]-1,3-dihydroisoindole-5-carboxylic acid
SMILESCCCCN(C)S(=O)(=O)N1Cc2ccc(C(=O)O)cc2C1
InChIInChI=1S/C14H20N2O4S/c1-3-4-7-15(2)21(19,20)16-9-12-6-5-11(14(17)18)8-13(12)10-16/h5-6,8H,3-4,7,9-10H2,1-2H3,(H,17,18)
InChIKeyDETBQRVUBURDSK-UHFFFAOYSA-N
MW312.39 g/mol
LogP1.68
Rot. Bonds6

About 2-[butyl(methyl)sulfamoyl]-1,3-dihydroisoindole-5-carboxylic acid

2-[butyl(methyl)sulfamoyl]-1,3-dihydroisoindole-5-carboxylic acid (PubChem CID 103997398) has the molecular formula C14H20N2O4S and a molecular weight of 312.39 g/mol. Its IUPAC name is 2-[butyl(methyl)sulfamoyl]-1,3-dihydroisoindole-5-carboxylic acid.

Molecular Properties

Compound Name2-[butyl(methyl)sulfamoyl]-1,3-dihydroisoindole-5-carboxylic acid
PubChem CID103997398
Molecular FormulaC14H20N2O4S
Molecular Weight312.39 g/mol
Exact Mass312.11
IUPAC Name2-[butyl(methyl)sulfamoyl]-1,3-dihydroisoindole-5-carboxylic acid
SMILESCCCCN(C)S(=O)(=O)N1Cc2ccc(C(=O)O)cc2C1
InChIInChI=1S/C14H20N2O4S/c1-3-4-7-15(2)21(19,20)16-9-12-6-5-11(14(17)18)8-13(12)10-16/h5-6,8H,3-4,7,9-10H2,1-2H3,(H,17,18)
InChIKeyDETBQRVUBURDSK-UHFFFAOYSA-N
XLogP1.68
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-benzyl-1,3-dioxo-2,3-dihydro-1H-isoindole-5-carboxylic acid
CID 748193
4-carboxy-N-(5-carboxypentyl)phthalimide
CID 1726561
1,3-dioxo-2-(2-phenylethyl)-2,3-dihydro-1H-isoindole-5-carboxylic acid
CID 734300
2-Ethyl-1,3-dioxoisoindoline-5-carboxylic acid
CID 707457
2-Tert-butyl-1,3-dioxoisoindoline-5-carboxylic acid
CID 2852386
1-Hydroxy-3-oxo-2-propyl-2,3-dihydro-1H-isoindole-5-carboxylic acid
CID 5308695
2-(4-Carboxybenzyl)-1,3-dioxoisoindoline-5-carboxylic acid
CID 777054
2,3-Dihydro-2-(1-methylethyl)-1,3-dioxo-1H-isoindole-5-carboxylic acid
CID 734424
2-Methyl-1,3-dioxoisoindoline-5-carboxylic acid
CID 883431
2-butyl-1,3-dioxo-2,3-dihydro-1H-isoindole-5-carboxylic acid
CID 2434770
1,3-dioxo-2-(prop-2-en-1-yl)-2,3-dihydro-1H-isoindole-5-carboxylic acid
CID 3507591
2-Methyl-3-oxoisoindoline-4-carboxylic acid
CID 1084844

Frequently Asked Questions

What is the IUPAC name of 2-[butyl(methyl)sulfamoyl]-1,3-dihydroisoindole-5-carboxylic acid?
The IUPAC name of 2-[butyl(methyl)sulfamoyl]-1,3-dihydroisoindole-5-carboxylic acid (CID 103997398) is 2-[butyl(methyl)sulfamoyl]-1,3-dihydroisoindole-5-carboxylic acid.
What is the SMILES notation for 2-[butyl(methyl)sulfamoyl]-1,3-dihydroisoindole-5-carboxylic acid?
The canonical SMILES for 2-[butyl(methyl)sulfamoyl]-1,3-dihydroisoindole-5-carboxylic acid is CCCCN(C)S(=O)(=O)N1Cc2ccc(C(=O)O)cc2C1.
What is the InChIKey of 2-[butyl(methyl)sulfamoyl]-1,3-dihydroisoindole-5-carboxylic acid?
The InChIKey is DETBQRVUBURDSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O4S/c1-3-4-7-15(2)21(19,20)16-9-12-6-5-11(14(17)18)8-13(12)10-16/h5-6,8H,3-4,7,9-10H2,1-2H3,(H,17,18).
What are the key properties of 2-[butyl(methyl)sulfamoyl]-1,3-dihydroisoindole-5-carboxylic acid?
2-[butyl(methyl)sulfamoyl]-1,3-dihydroisoindole-5-carboxylic acid has a molecular weight of 312.39 g/mol, XLogP of 1.68, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[butyl(methyl)sulfamoyl]-1,3-dihydroisoindole-5-carboxylic acid is sourced from PubChem (CID 103997398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).