4-[2-[(4-methylbenzoyl)amino]-1,3-dioxoisoindol-5-yl]sulfonylbenzoate

C23H15N2O7S- — CID 6982340

IUPAC4-[2-[(4-methylbenzoyl)amino]-1,3-dioxoisoindol-5-yl]sulfonylbenzoate
SMILESCc1ccc(C(=O)NN2C(=O)c3ccc(S(=O)(=O)c4ccc(C(=O)[O-])cc4)cc3C2=O)cc1
InChIInChI=1S/C23H16N2O7S/c1-13-2-4-14(5-3-13)20(26)24-25-21(27)18-11-10-17(12-19(18)22(25)28)33(31,32)16-8-6-15(7-9-16)23(29)30/h2-12H,1H3,(H,24,26)(H,29,30)/p-1
InChIKeyBGXSEZOINLYVOH-UHFFFAOYSA-M
MW463.45 g/mol
LogP1.13
Rot. Bonds5

About 4-[2-[(4-methylbenzoyl)amino]-1,3-dioxoisoindol-5-yl]sulfonylbenzoate

4-[2-[(4-methylbenzoyl)amino]-1,3-dioxoisoindol-5-yl]sulfonylbenzoate (PubChem CID 6982340) has the molecular formula C23H15N2O7S- and a molecular weight of 463.45 g/mol. Its IUPAC name is 4-[2-[(4-methylbenzoyl)amino]-1,3-dioxoisoindol-5-yl]sulfonylbenzoate.

Molecular Properties

Compound Name4-[2-[(4-methylbenzoyl)amino]-1,3-dioxoisoindol-5-yl]sulfonylbenzoate
PubChem CID6982340
Molecular FormulaC23H15N2O7S-
Molecular Weight463.45 g/mol
Exact Mass463.06
IUPAC Name4-[2-[(4-methylbenzoyl)amino]-1,3-dioxoisoindol-5-yl]sulfonylbenzoate
SMILESCc1ccc(C(=O)NN2C(=O)c3ccc(S(=O)(=O)c4ccc(C(=O)[O-])cc4)cc3C2=O)cc1
InChIInChI=1S/C23H16N2O7S/c1-13-2-4-14(5-3-13)20(26)24-25-21(27)18-11-10-17(12-19(18)22(25)28)33(31,32)16-8-6-15(7-9-16)23(29)30/h2-12H,1H3,(H,24,26)(H,29,30)/p-1
InChIKeyBGXSEZOINLYVOH-UHFFFAOYSA-M
XLogP1.13
TPSA140.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.45
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[5-(4-carboxylatophenyl)sulfonyl-1,3-dioxoisoindol-2-yl]-4-methylbenzoate
CID 2262954
2-(2,4-dimethylphenyl)-N-(1,3-dioxoisoindol-2-yl)-1,3-dioxoisoindole-5-carboxamide
CID 5241135
4-[1,3-dioxo-2-(pyridin-3-ylmethyl)isoindol-5-yl]sulfonylbenzoate
CID 5078255
N-(5-bromo-1,3-dioxoisoindol-2-yl)-4-chlorobenzamide
CID 4548391
mercury(2+);bis(4-methylbenzoate)
CID 22604467
gadolinium(3+);tris(4-methylbenzoate)
CID 159199337
azanium 4-methylbenzoate
CID 67114247
N-(1,3-dioxoisoindol-2-yl)-4-phenylbenzamide
CID 2834281
N-[4-[(1,3-dioxoisoindol-2-yl)carbamoyl]phenyl]-3-methylbenzamide
CID 1010974
4-[2-(3-methyl-4-nitrophenyl)-1,3-dioxoisoindol-5-yl]sulfonylbenzoic acid
CID 2867239
tetrazinc;hexakis(4-methylbenzoate);oxygen(2-)
CID 139137478
methanol;1-methyl-4-(4-methylphenyl)sulfonylbenzene
CID 157486771

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(4-methylbenzoyl)amino]-1,3-dioxoisoindol-5-yl]sulfonylbenzoate?
The IUPAC name of 4-[2-[(4-methylbenzoyl)amino]-1,3-dioxoisoindol-5-yl]sulfonylbenzoate (CID 6982340) is 4-[2-[(4-methylbenzoyl)amino]-1,3-dioxoisoindol-5-yl]sulfonylbenzoate.
What is the SMILES notation for 4-[2-[(4-methylbenzoyl)amino]-1,3-dioxoisoindol-5-yl]sulfonylbenzoate?
The canonical SMILES for 4-[2-[(4-methylbenzoyl)amino]-1,3-dioxoisoindol-5-yl]sulfonylbenzoate is Cc1ccc(C(=O)NN2C(=O)c3ccc(S(=O)(=O)c4ccc(C(=O)[O-])cc4)cc3C2=O)cc1.
What is the InChIKey of 4-[2-[(4-methylbenzoyl)amino]-1,3-dioxoisoindol-5-yl]sulfonylbenzoate?
The InChIKey is BGXSEZOINLYVOH-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H16N2O7S/c1-13-2-4-14(5-3-13)20(26)24-25-21(27)18-11-10-17(12-19(18)22(25)28)33(31,32)16-8-6-15(7-9-16)23(29)30/h2-12H,1H3,(H,24,26)(H,29,30)/p-1.
What are the key properties of 4-[2-[(4-methylbenzoyl)amino]-1,3-dioxoisoindol-5-yl]sulfonylbenzoate?
4-[2-[(4-methylbenzoyl)amino]-1,3-dioxoisoindol-5-yl]sulfonylbenzoate has a molecular weight of 463.45 g/mol, XLogP of 1.13, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(4-methylbenzoyl)amino]-1,3-dioxoisoindol-5-yl]sulfonylbenzoate is sourced from PubChem (CID 6982340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).