2-[2-(methanesulfonamido)ethyl]-1,3-dioxoisoindole-5-carboxylic acid

C12H12N2O6S — CID 43546286

IUPAC2-[2-(methanesulfonamido)ethyl]-1,3-dioxoisoindole-5-carboxylic acid
SMILESCS(=O)(=O)NCCN1C(=O)c2ccc(C(=O)O)cc2C1=O
InChIInChI=1S/C12H12N2O6S/c1-21(19,20)13-4-5-14-10(15)8-3-2-7(12(17)18)6-9(8)11(14)16/h2-3,6,13H,4-5H2,1H3,(H,17,18)
InChIKeyQMXZUFIATYENOP-UHFFFAOYSA-N
MW312.30 g/mol
LogP-0.47
Rot. Bonds5

About 2-[2-(methanesulfonamido)ethyl]-1,3-dioxoisoindole-5-carboxylic acid

2-[2-(methanesulfonamido)ethyl]-1,3-dioxoisoindole-5-carboxylic acid (PubChem CID 43546286) has the molecular formula C12H12N2O6S and a molecular weight of 312.30 g/mol. Its IUPAC name is 2-[2-(methanesulfonamido)ethyl]-1,3-dioxoisoindole-5-carboxylic acid.

Molecular Properties

Compound Name2-[2-(methanesulfonamido)ethyl]-1,3-dioxoisoindole-5-carboxylic acid
PubChem CID43546286
Molecular FormulaC12H12N2O6S
Molecular Weight312.30 g/mol
Exact Mass312.04
IUPAC Name2-[2-(methanesulfonamido)ethyl]-1,3-dioxoisoindole-5-carboxylic acid
SMILESCS(=O)(=O)NCCN1C(=O)c2ccc(C(=O)O)cc2C1=O
InChIInChI=1S/C12H12N2O6S/c1-21(19,20)13-4-5-14-10(15)8-3-2-7(12(17)18)6-9(8)11(14)16/h2-3,6,13H,4-5H2,1H3,(H,17,18)
InChIKeyQMXZUFIATYENOP-UHFFFAOYSA-N
XLogP-0.47
TPSA120.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.30
LogP ≤ 5-0.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(diethylamino)ethyl]-1,3-dioxoisoindole-5-carboxylic acid
CID 16645408
2-[3-(dimethylamino)propyl]-1,3-dioxoisoindole-5-carboxylic acid
CID 9079192
2-[2-[ethyl(methyl)amino]ethyl]-1,3-dioxoisoindole-5-carboxylic acid
CID 62640206
2-benzyl-N-methylsulfonyl-1,3-dioxoisoindole-5-carboxamide
CID 146154199
2-benzyl-1,3-dioxoisoindole-5-carboxylic acid
CID 748193
4-(1,3-dioxo-2-propylisoindole-5-carbonyl)benzoic acid
CID 755791
2-(2-cyclopentylethyl)-1,3-dioxoisoindole-5-carboxylic acid
CID 60919511
2-[5-(methanesulfonamidomethyl)-1,3-dioxoisoindol-2-yl]acetic acid
CID 86681755
2-(3-morpholin-4-ylpropyl)-1,3-dioxoisoindole-5-carboxylic acid
CID 2148149
2-[(1R)-1-carboxy-3-methylsulfonylpropyl]-1,3-dioxoisoindole-5-carboxylic acid
CID 2191194
3-[[2-(2-methoxyethyl)-1,3-dioxoisoindole-5-carbonyl]amino]benzoic acid
CID 2216673
2-[(2-methylphenyl)methyl]-1,3-dioxoisoindole-5-carboxylic acid
CID 69277932

Frequently Asked Questions

What is the IUPAC name of 2-[2-(methanesulfonamido)ethyl]-1,3-dioxoisoindole-5-carboxylic acid?
The IUPAC name of 2-[2-(methanesulfonamido)ethyl]-1,3-dioxoisoindole-5-carboxylic acid (CID 43546286) is 2-[2-(methanesulfonamido)ethyl]-1,3-dioxoisoindole-5-carboxylic acid.
What is the SMILES notation for 2-[2-(methanesulfonamido)ethyl]-1,3-dioxoisoindole-5-carboxylic acid?
The canonical SMILES for 2-[2-(methanesulfonamido)ethyl]-1,3-dioxoisoindole-5-carboxylic acid is CS(=O)(=O)NCCN1C(=O)c2ccc(C(=O)O)cc2C1=O.
What is the InChIKey of 2-[2-(methanesulfonamido)ethyl]-1,3-dioxoisoindole-5-carboxylic acid?
The InChIKey is QMXZUFIATYENOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O6S/c1-21(19,20)13-4-5-14-10(15)8-3-2-7(12(17)18)6-9(8)11(14)16/h2-3,6,13H,4-5H2,1H3,(H,17,18).
What are the key properties of 2-[2-(methanesulfonamido)ethyl]-1,3-dioxoisoindole-5-carboxylic acid?
2-[2-(methanesulfonamido)ethyl]-1,3-dioxoisoindole-5-carboxylic acid has a molecular weight of 312.30 g/mol, XLogP of -0.47, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(methanesulfonamido)ethyl]-1,3-dioxoisoindole-5-carboxylic acid is sourced from PubChem (CID 43546286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).