4-acetamido-2-(1,3-dioxoisoindol-2-yl)benzenesulfonic acid

C16H12N2O6S — CID 168516133

IUPAC4-acetamido-2-(1,3-dioxoisoindol-2-yl)benzenesulfonic acid
SMILESCC(=O)Nc1ccc(S(=O)(=O)O)c(N2C(=O)c3ccccc3C2=O)c1
InChIInChI=1S/C16H12N2O6S/c1-9(19)17-10-6-7-14(25(22,23)24)13(8-10)18-15(20)11-4-2-3-5-12(11)16(18)21/h2-8H,1H3,(H,17,19)(H,22,23,24)
InChIKeyIFZDFZQMQHMFBA-UHFFFAOYSA-N
MW360.35 g/mol
LogP1.69
Rot. Bonds3

About 4-acetamido-2-(1,3-dioxoisoindol-2-yl)benzenesulfonic acid

4-acetamido-2-(1,3-dioxoisoindol-2-yl)benzenesulfonic acid (PubChem CID 168516133) has the molecular formula C16H12N2O6S and a molecular weight of 360.35 g/mol. Its IUPAC name is 4-acetamido-2-(1,3-dioxoisoindol-2-yl)benzenesulfonic acid.

Molecular Properties

Compound Name4-acetamido-2-(1,3-dioxoisoindol-2-yl)benzenesulfonic acid
PubChem CID168516133
Molecular FormulaC16H12N2O6S
Molecular Weight360.35 g/mol
Exact Mass360.04
IUPAC Name4-acetamido-2-(1,3-dioxoisoindol-2-yl)benzenesulfonic acid
SMILESCC(=O)Nc1ccc(S(=O)(=O)O)c(N2C(=O)c3ccccc3C2=O)c1
InChIInChI=1S/C16H12N2O6S/c1-9(19)17-10-6-7-14(25(22,23)24)13(8-10)18-15(20)11-4-2-3-5-12(11)16(18)21/h2-8H,1H3,(H,17,19)(H,22,23,24)
InChIKeyIFZDFZQMQHMFBA-UHFFFAOYSA-N
XLogP1.69
TPSA120.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.35
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

N-[3-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]-2-methylsulfonylpropanamide
CID 55778796
4-(1,3-dioxoisoindol-2-yl)-2-methylbenzenesulfonic acid
CID 168511809
N-(9,10-dioxoanthracen-2-yl)acetamide;ethane
CID 143974024
N-[3-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]-5-methylsulfonylfuran-2-carboxamide
CID 122193167
N-[4-(1,3-dioxoisoindol-2-yl)-2-methyl-3-pyridinyl]acetamide
CID 135015044
N-[4-(5-chloro-1,3-dioxoisoindol-2-yl)-3-methylphenyl]acetamide
CID 19169546
N-[4-(4-chloro-1,3-dioxoisoindol-2-yl)-3-methylphenyl]acetamide
CID 4186370
N-(2-hydroxy-1,3-dioxoisoindol-5-yl)acetamide
CID 100916426
N-[2-(1,3-dioxoisoindol-2-yl)-4-methoxyphenyl]acetamide
CID 10335547
N-[3-(1,3-dioxoisoindol-2-yl)phenyl]-2-propan-2-ylsulfonylpropanamide
CID 56507418
5-acetamido-2-[(E)-2-[4-(2,5-dioxopyrrol-1-yl)-2-sulfophenyl]ethenyl]benzenesulfonic acid
CID 6449851
N-[2-[5-[5-(2,2-dimethylpropanoylamino)-1,3-dioxoisoindol-2-yl]naphthalen-1-yl]-1,3-dioxoisoindol-5-yl]-2,2-dimethylpropanamide
CID 3513479

Frequently Asked Questions

What is the IUPAC name of 4-acetamido-2-(1,3-dioxoisoindol-2-yl)benzenesulfonic acid?
The IUPAC name of 4-acetamido-2-(1,3-dioxoisoindol-2-yl)benzenesulfonic acid (CID 168516133) is 4-acetamido-2-(1,3-dioxoisoindol-2-yl)benzenesulfonic acid.
What is the SMILES notation for 4-acetamido-2-(1,3-dioxoisoindol-2-yl)benzenesulfonic acid?
The canonical SMILES for 4-acetamido-2-(1,3-dioxoisoindol-2-yl)benzenesulfonic acid is CC(=O)Nc1ccc(S(=O)(=O)O)c(N2C(=O)c3ccccc3C2=O)c1.
What is the InChIKey of 4-acetamido-2-(1,3-dioxoisoindol-2-yl)benzenesulfonic acid?
The InChIKey is IFZDFZQMQHMFBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N2O6S/c1-9(19)17-10-6-7-14(25(22,23)24)13(8-10)18-15(20)11-4-2-3-5-12(11)16(18)21/h2-8H,1H3,(H,17,19)(H,22,23,24).
What are the key properties of 4-acetamido-2-(1,3-dioxoisoindol-2-yl)benzenesulfonic acid?
4-acetamido-2-(1,3-dioxoisoindol-2-yl)benzenesulfonic acid has a molecular weight of 360.35 g/mol, XLogP of 1.69, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetamido-2-(1,3-dioxoisoindol-2-yl)benzenesulfonic acid is sourced from PubChem (CID 168516133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).