2-[(1,3-dioxoisoindol-5-yl)sulfonyl-methylamino]benzoic acid

C16H12N2O6S — CID 100820388

IUPAC2-[(1,3-dioxoisoindol-5-yl)sulfonyl-methylamino]benzoic acid
SMILESCN(c1ccccc1C(=O)O)S(=O)(=O)c1ccc2c(c1)C(=O)NC2=O
InChIInChI=1S/C16H12N2O6S/c1-18(13-5-3-2-4-11(13)16(21)22)25(23,24)9-6-7-10-12(8-9)15(20)17-14(10)19/h2-8H,1H3,(H,21,22)(H,17,19,20)
InChIKeyARVAEGJXTBESDK-UHFFFAOYSA-N
MW360.35 g/mol
LogP1.09
Rot. Bonds4

About 2-[(1,3-dioxoisoindol-5-yl)sulfonyl-methylamino]benzoic acid

2-[(1,3-dioxoisoindol-5-yl)sulfonyl-methylamino]benzoic acid (PubChem CID 100820388) has the molecular formula C16H12N2O6S and a molecular weight of 360.35 g/mol. Its IUPAC name is 2-[(1,3-dioxoisoindol-5-yl)sulfonyl-methylamino]benzoic acid.

Molecular Properties

Compound Name2-[(1,3-dioxoisoindol-5-yl)sulfonyl-methylamino]benzoic acid
PubChem CID100820388
Molecular FormulaC16H12N2O6S
Molecular Weight360.35 g/mol
Exact Mass360.04
IUPAC Name2-[(1,3-dioxoisoindol-5-yl)sulfonyl-methylamino]benzoic acid
SMILESCN(c1ccccc1C(=O)O)S(=O)(=O)c1ccc2c(c1)C(=O)NC2=O
InChIInChI=1S/C16H12N2O6S/c1-18(13-5-3-2-4-11(13)16(21)22)25(23,24)9-6-7-10-12(8-9)15(20)17-14(10)19/h2-8H,1H3,(H,21,22)(H,17,19,20)
InChIKeyARVAEGJXTBESDK-UHFFFAOYSA-N
XLogP1.09
TPSA120.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.35
LogP ≤ 51.09
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-[(1,3-dioxoisoindol-5-yl)sulfonyl-methylamino]benzoic acid?
The IUPAC name of 2-[(1,3-dioxoisoindol-5-yl)sulfonyl-methylamino]benzoic acid (CID 100820388) is 2-[(1,3-dioxoisoindol-5-yl)sulfonyl-methylamino]benzoic acid.
What is the SMILES notation for 2-[(1,3-dioxoisoindol-5-yl)sulfonyl-methylamino]benzoic acid?
The canonical SMILES for 2-[(1,3-dioxoisoindol-5-yl)sulfonyl-methylamino]benzoic acid is CN(c1ccccc1C(=O)O)S(=O)(=O)c1ccc2c(c1)C(=O)NC2=O.
What is the InChIKey of 2-[(1,3-dioxoisoindol-5-yl)sulfonyl-methylamino]benzoic acid?
The InChIKey is ARVAEGJXTBESDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N2O6S/c1-18(13-5-3-2-4-11(13)16(21)22)25(23,24)9-6-7-10-12(8-9)15(20)17-14(10)19/h2-8H,1H3,(H,21,22)(H,17,19,20).
What are the key properties of 2-[(1,3-dioxoisoindol-5-yl)sulfonyl-methylamino]benzoic acid?
2-[(1,3-dioxoisoindol-5-yl)sulfonyl-methylamino]benzoic acid has a molecular weight of 360.35 g/mol, XLogP of 1.09, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,3-dioxoisoindol-5-yl)sulfonyl-methylamino]benzoic acid is sourced from PubChem (CID 100820388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).