2-(2-propylsulfonyl-1,3-dihydroisoindol-5-yl)acetic acid;hydrochloride

C13H18ClNO4S — CID 67875792

IUPAC2-(2-propylsulfonyl-1,3-dihydroisoindol-5-yl)acetic acid;hydrochloride
SMILESCCCS(=O)(=O)N1Cc2ccc(CC(=O)O)cc2C1.Cl
InChIInChI=1S/C13H17NO4S.ClH/c1-2-5-19(17,18)14-8-11-4-3-10(7-13(15)16)6-12(11)9-14;/h3-4,6H,2,5,7-9H2,1H3,(H,15,16);1H
InChIKeyNXTXMYOQCGWYHN-UHFFFAOYSA-N
MW319.81 g/mol
LogP1.79
Rot. Bonds5

About 2-(2-propylsulfonyl-1,3-dihydroisoindol-5-yl)acetic acid;hydrochloride

2-(2-propylsulfonyl-1,3-dihydroisoindol-5-yl)acetic acid;hydrochloride (PubChem CID 67875792) has the molecular formula C13H18ClNO4S and a molecular weight of 319.81 g/mol. Its IUPAC name is 2-(2-propylsulfonyl-1,3-dihydroisoindol-5-yl)acetic acid;hydrochloride.

Molecular Properties

Compound Name2-(2-propylsulfonyl-1,3-dihydroisoindol-5-yl)acetic acid;hydrochloride
PubChem CID67875792
Molecular FormulaC13H18ClNO4S
Molecular Weight319.81 g/mol
Exact Mass319.06
IUPAC Name2-(2-propylsulfonyl-1,3-dihydroisoindol-5-yl)acetic acid;hydrochloride
SMILESCCCS(=O)(=O)N1Cc2ccc(CC(=O)O)cc2C1.Cl
InChIInChI=1S/C13H17NO4S.ClH/c1-2-5-19(17,18)14-8-11-4-3-10(7-13(15)16)6-12(11)9-14;/h3-4,6H,2,5,7-9H2,1H3,(H,15,16);1H
InChIKeyNXTXMYOQCGWYHN-UHFFFAOYSA-N
XLogP1.79
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.81
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-(2-propylsulfonyl-1,3-dihydroisoindol-5-yl)acetic acid;hydrochloride with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(2-propylsulfonyl-1,3-dihydroisoindol-5-yl)acetic acid;hydrochloride?
The IUPAC name of 2-(2-propylsulfonyl-1,3-dihydroisoindol-5-yl)acetic acid;hydrochloride (CID 67875792) is 2-(2-propylsulfonyl-1,3-dihydroisoindol-5-yl)acetic acid;hydrochloride.
What is the SMILES notation for 2-(2-propylsulfonyl-1,3-dihydroisoindol-5-yl)acetic acid;hydrochloride?
The canonical SMILES for 2-(2-propylsulfonyl-1,3-dihydroisoindol-5-yl)acetic acid;hydrochloride is CCCS(=O)(=O)N1Cc2ccc(CC(=O)O)cc2C1.Cl.
What is the InChIKey of 2-(2-propylsulfonyl-1,3-dihydroisoindol-5-yl)acetic acid;hydrochloride?
The InChIKey is NXTXMYOQCGWYHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4S.ClH/c1-2-5-19(17,18)14-8-11-4-3-10(7-13(15)16)6-12(11)9-14;/h3-4,6H,2,5,7-9H2,1H3,(H,15,16);1H.
What are the key properties of 2-(2-propylsulfonyl-1,3-dihydroisoindol-5-yl)acetic acid;hydrochloride?
2-(2-propylsulfonyl-1,3-dihydroisoindol-5-yl)acetic acid;hydrochloride has a molecular weight of 319.81 g/mol, XLogP of 1.79, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-propylsulfonyl-1,3-dihydroisoindol-5-yl)acetic acid;hydrochloride is sourced from PubChem (CID 67875792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).