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

C13H17NO5S — CID 103997430

IUPAC2-(3-methoxypropylsulfonyl)-1,3-dihydroisoindole-5-carboxylic acid
SMILESCOCCCS(=O)(=O)N1Cc2ccc(C(=O)O)cc2C1
InChIInChI=1S/C13H17NO5S/c1-19-5-2-6-20(17,18)14-8-11-4-3-10(13(15)16)7-12(11)9-14/h3-4,7H,2,5-6,8-9H2,1H3,(H,15,16)
InChIKeyNJAPQBMTQANPBG-UHFFFAOYSA-N
MW299.35 g/mol
LogP1.07
Rot. Bonds6

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

2-(3-methoxypropylsulfonyl)-1,3-dihydroisoindole-5-carboxylic acid (PubChem CID 103997430) has the molecular formula C13H17NO5S and a molecular weight of 299.35 g/mol. Its IUPAC name is 2-(3-methoxypropylsulfonyl)-1,3-dihydroisoindole-5-carboxylic acid.

Molecular Properties

Compound Name2-(3-methoxypropylsulfonyl)-1,3-dihydroisoindole-5-carboxylic acid
PubChem CID103997430
Molecular FormulaC13H17NO5S
Molecular Weight299.35 g/mol
Exact Mass299.08
IUPAC Name2-(3-methoxypropylsulfonyl)-1,3-dihydroisoindole-5-carboxylic acid
SMILESCOCCCS(=O)(=O)N1Cc2ccc(C(=O)O)cc2C1
InChIInChI=1S/C13H17NO5S/c1-19-5-2-6-20(17,18)14-8-11-4-3-10(13(15)16)7-12(11)9-14/h3-4,7H,2,5-6,8-9H2,1H3,(H,15,16)
InChIKeyNJAPQBMTQANPBG-UHFFFAOYSA-N
XLogP1.07
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-(3-methoxypropylsulfonyl)-1,3-dihydroisoindole-5-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

Frequently Asked Questions

What is the IUPAC name of 2-(3-methoxypropylsulfonyl)-1,3-dihydroisoindole-5-carboxylic acid?
The IUPAC name of 2-(3-methoxypropylsulfonyl)-1,3-dihydroisoindole-5-carboxylic acid (CID 103997430) is 2-(3-methoxypropylsulfonyl)-1,3-dihydroisoindole-5-carboxylic acid.
What is the SMILES notation for 2-(3-methoxypropylsulfonyl)-1,3-dihydroisoindole-5-carboxylic acid?
The canonical SMILES for 2-(3-methoxypropylsulfonyl)-1,3-dihydroisoindole-5-carboxylic acid is COCCCS(=O)(=O)N1Cc2ccc(C(=O)O)cc2C1.
What is the InChIKey of 2-(3-methoxypropylsulfonyl)-1,3-dihydroisoindole-5-carboxylic acid?
The InChIKey is NJAPQBMTQANPBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO5S/c1-19-5-2-6-20(17,18)14-8-11-4-3-10(13(15)16)7-12(11)9-14/h3-4,7H,2,5-6,8-9H2,1H3,(H,15,16).
What are the key properties of 2-(3-methoxypropylsulfonyl)-1,3-dihydroisoindole-5-carboxylic acid?
2-(3-methoxypropylsulfonyl)-1,3-dihydroisoindole-5-carboxylic acid has a molecular weight of 299.35 g/mol, XLogP of 1.07, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methoxypropylsulfonyl)-1,3-dihydroisoindole-5-carboxylic acid is sourced from PubChem (CID 103997430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).