3-(1,3-dioxoisoindol-2-yl)-4-methyl-5-[(3-nitrophenyl)sulfonylamino]benzenesulfonic acid

C21H15N3O9S2 — CID 168518667

IUPAC3-(1,3-dioxoisoindol-2-yl)-4-methyl-5-[(3-nitrophenyl)sulfonylamino]benzenesulfonic acid
SMILESCc1c(NS(=O)(=O)c2cccc([N+](=O)[O-])c2)cc(S(=O)(=O)O)cc1N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C21H15N3O9S2/c1-12-18(22-34(29,30)14-6-4-5-13(9-14)24(27)28)10-15(35(31,32)33)11-19(12)23-20(25)16-7-2-3-8-17(16)21(23)26/h2-11,22H,1H3,(H,31,32,33)
InChIKeyQKNYEJIOKUFTNF-UHFFFAOYSA-N
MW517.50 g/mol
LogP2.75
Rot. Bonds6

About 3-(1,3-dioxoisoindol-2-yl)-4-methyl-5-[(3-nitrophenyl)sulfonylamino]benzenesulfonic acid

3-(1,3-dioxoisoindol-2-yl)-4-methyl-5-[(3-nitrophenyl)sulfonylamino]benzenesulfonic acid (PubChem CID 168518667) has the molecular formula C21H15N3O9S2 and a molecular weight of 517.50 g/mol. Its IUPAC name is 3-(1,3-dioxoisoindol-2-yl)-4-methyl-5-[(3-nitrophenyl)sulfonylamino]benzenesulfonic acid.

Molecular Properties

Compound Name3-(1,3-dioxoisoindol-2-yl)-4-methyl-5-[(3-nitrophenyl)sulfonylamino]benzenesulfonic acid
PubChem CID168518667
Molecular FormulaC21H15N3O9S2
Molecular Weight517.50 g/mol
Exact Mass517.02
IUPAC Name3-(1,3-dioxoisoindol-2-yl)-4-methyl-5-[(3-nitrophenyl)sulfonylamino]benzenesulfonic acid
SMILESCc1c(NS(=O)(=O)c2cccc([N+](=O)[O-])c2)cc(S(=O)(=O)O)cc1N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C21H15N3O9S2/c1-12-18(22-34(29,30)14-6-4-5-13(9-14)24(27)28)10-15(35(31,32)33)11-19(12)23-20(25)16-7-2-3-8-17(16)21(23)26/h2-11,22H,1H3,(H,31,32,33)
InChIKeyQKNYEJIOKUFTNF-UHFFFAOYSA-N
XLogP2.75
TPSA181.06 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.50
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-dioxoisoindol-2-yl)-4-methyl-5-[(3-nitrophenyl)sulfonylamino]benzenesulfonic acid?
The IUPAC name of 3-(1,3-dioxoisoindol-2-yl)-4-methyl-5-[(3-nitrophenyl)sulfonylamino]benzenesulfonic acid (CID 168518667) is 3-(1,3-dioxoisoindol-2-yl)-4-methyl-5-[(3-nitrophenyl)sulfonylamino]benzenesulfonic acid.
What is the SMILES notation for 3-(1,3-dioxoisoindol-2-yl)-4-methyl-5-[(3-nitrophenyl)sulfonylamino]benzenesulfonic acid?
The canonical SMILES for 3-(1,3-dioxoisoindol-2-yl)-4-methyl-5-[(3-nitrophenyl)sulfonylamino]benzenesulfonic acid is Cc1c(NS(=O)(=O)c2cccc([N+](=O)[O-])c2)cc(S(=O)(=O)O)cc1N1C(=O)c2ccccc2C1=O.
What is the InChIKey of 3-(1,3-dioxoisoindol-2-yl)-4-methyl-5-[(3-nitrophenyl)sulfonylamino]benzenesulfonic acid?
The InChIKey is QKNYEJIOKUFTNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15N3O9S2/c1-12-18(22-34(29,30)14-6-4-5-13(9-14)24(27)28)10-15(35(31,32)33)11-19(12)23-20(25)16-7-2-3-8-17(16)21(23)26/h2-11,22H,1H3,(H,31,32,33).
What are the key properties of 3-(1,3-dioxoisoindol-2-yl)-4-methyl-5-[(3-nitrophenyl)sulfonylamino]benzenesulfonic acid?
3-(1,3-dioxoisoindol-2-yl)-4-methyl-5-[(3-nitrophenyl)sulfonylamino]benzenesulfonic acid has a molecular weight of 517.50 g/mol, XLogP of 2.75, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-dioxoisoindol-2-yl)-4-methyl-5-[(3-nitrophenyl)sulfonylamino]benzenesulfonic acid is sourced from PubChem (CID 168518667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).