2-[5-(methanesulfonamidomethyl)-1,3-dioxoisoindol-2-yl]acetic acid

C12H12N2O6S — CID 86681755

IUPAC2-[5-(methanesulfonamidomethyl)-1,3-dioxoisoindol-2-yl]acetic acid
SMILESCS(=O)(=O)NCc1ccc2c(c1)C(=O)N(CC(=O)O)C2=O
InChIInChI=1S/C12H12N2O6S/c1-21(19,20)13-5-7-2-3-8-9(4-7)12(18)14(11(8)17)6-10(15)16/h2-4,13H,5-6H2,1H3,(H,15,16)
InChIKeyVBWPLGTWIXXTFW-UHFFFAOYSA-N
MW312.30 g/mol
LogP-0.58
Rot. Bonds5

About 2-[5-(methanesulfonamidomethyl)-1,3-dioxoisoindol-2-yl]acetic acid

2-[5-(methanesulfonamidomethyl)-1,3-dioxoisoindol-2-yl]acetic acid (PubChem CID 86681755) has the molecular formula C12H12N2O6S and a molecular weight of 312.30 g/mol. Its IUPAC name is 2-[5-(methanesulfonamidomethyl)-1,3-dioxoisoindol-2-yl]acetic acid.

Molecular Properties

Compound Name2-[5-(methanesulfonamidomethyl)-1,3-dioxoisoindol-2-yl]acetic acid
PubChem CID86681755
Molecular FormulaC12H12N2O6S
Molecular Weight312.30 g/mol
Exact Mass312.04
IUPAC Name2-[5-(methanesulfonamidomethyl)-1,3-dioxoisoindol-2-yl]acetic acid
SMILESCS(=O)(=O)NCc1ccc2c(c1)C(=O)N(CC(=O)O)C2=O
InChIInChI=1S/C12H12N2O6S/c1-21(19,20)13-5-7-2-3-8-9(4-7)12(18)14(11(8)17)6-10(15)16/h2-4,13H,5-6H2,1H3,(H,15,16)
InChIKeyVBWPLGTWIXXTFW-UHFFFAOYSA-N
XLogP-0.58
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 ≤ 5-0.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(methanesulfonamidomethyl)-1,3-dioxoisoindol-2-yl]acetic acid?
The IUPAC name of 2-[5-(methanesulfonamidomethyl)-1,3-dioxoisoindol-2-yl]acetic acid (CID 86681755) is 2-[5-(methanesulfonamidomethyl)-1,3-dioxoisoindol-2-yl]acetic acid.
What is the SMILES notation for 2-[5-(methanesulfonamidomethyl)-1,3-dioxoisoindol-2-yl]acetic acid?
The canonical SMILES for 2-[5-(methanesulfonamidomethyl)-1,3-dioxoisoindol-2-yl]acetic acid is CS(=O)(=O)NCc1ccc2c(c1)C(=O)N(CC(=O)O)C2=O.
What is the InChIKey of 2-[5-(methanesulfonamidomethyl)-1,3-dioxoisoindol-2-yl]acetic acid?
The InChIKey is VBWPLGTWIXXTFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O6S/c1-21(19,20)13-5-7-2-3-8-9(4-7)12(18)14(11(8)17)6-10(15)16/h2-4,13H,5-6H2,1H3,(H,15,16).
What are the key properties of 2-[5-(methanesulfonamidomethyl)-1,3-dioxoisoindol-2-yl]acetic acid?
2-[5-(methanesulfonamidomethyl)-1,3-dioxoisoindol-2-yl]acetic acid has a molecular weight of 312.30 g/mol, XLogP of -0.58, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(methanesulfonamidomethyl)-1,3-dioxoisoindol-2-yl]acetic acid is sourced from PubChem (CID 86681755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).