methyl 2-[[2-[2-(2,5-dimethylphenyl)sulfonyloxybenzoyl]oxyacetyl]amino]benzoate

C25H23NO8S — CID 2535315

IUPACmethyl 2-[[2-[2-(2,5-dimethylphenyl)sulfonyloxybenzoyl]oxyacetyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)COC(=O)c1ccccc1OS(=O)(=O)c1cc(C)ccc1C
InChIInChI=1S/C25H23NO8S/c1-16-12-13-17(2)22(14-16)35(30,31)34-21-11-7-5-9-19(21)25(29)33-15-23(27)26-20-10-6-4-8-18(20)24(28)32-3/h4-14H,15H2,1-3H3,(H,26,27)
InChIKeyLBDIBGBSNLLQKC-UHFFFAOYSA-N
MW497.53 g/mol
LogP3.65
Rot. Bonds8

About methyl 2-[[2-[2-(2,5-dimethylphenyl)sulfonyloxybenzoyl]oxyacetyl]amino]benzoate

methyl 2-[[2-[2-(2,5-dimethylphenyl)sulfonyloxybenzoyl]oxyacetyl]amino]benzoate (PubChem CID 2535315) has the molecular formula C25H23NO8S and a molecular weight of 497.53 g/mol. Its IUPAC name is methyl 2-[[2-[2-(2,5-dimethylphenyl)sulfonyloxybenzoyl]oxyacetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[2-[2-(2,5-dimethylphenyl)sulfonyloxybenzoyl]oxyacetyl]amino]benzoate
PubChem CID2535315
Molecular FormulaC25H23NO8S
Molecular Weight497.53 g/mol
Exact Mass497.11
IUPAC Namemethyl 2-[[2-[2-(2,5-dimethylphenyl)sulfonyloxybenzoyl]oxyacetyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)COC(=O)c1ccccc1OS(=O)(=O)c1cc(C)ccc1C
InChIInChI=1S/C25H23NO8S/c1-16-12-13-17(2)22(14-16)35(30,31)34-21-11-7-5-9-19(21)25(29)33-15-23(27)26-20-10-6-4-8-18(20)24(28)32-3/h4-14H,15H2,1-3H3,(H,26,27)
InChIKeyLBDIBGBSNLLQKC-UHFFFAOYSA-N
XLogP3.65
TPSA125.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.53
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[2-(2,4-difluoroanilino)-2-oxoethyl] 2-(2,5-dimethylphenyl)sulfonyloxybenzoate
CID 35988585
2-oxopropyl 2-(2,5-dimethylphenyl)sulfonyloxybenzoate
CID 2535232
[2-(butylamino)-2-oxoethyl] 2-(2,5-dimethylphenyl)sulfonyloxybenzoate
CID 2535132
[2-(3-methylsulfanylanilino)-2-oxoethyl] 2-(2,5-dimethylphenyl)sulfonyloxybenzoate
CID 16543615
[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 2-(2,5-dimethylphenyl)sulfonyloxybenzoate
CID 2535122
[2-(2-methoxyanilino)-2-oxoethyl] 2,5-dimethylbenzoate
CID 2519990
[2-(2-methoxy-5-methylanilino)-2-oxoethyl] 2-methoxybenzoate
CID 2715006
[2-[bis(prop-2-enyl)amino]-2-oxoethyl] 2-(2,5-dimethylphenyl)sulfonyloxybenzoate
CID 29199757
[2-(2-methoxycarbonylanilino)-2-oxoethyl] 3,4-dimethylbenzoate
CID 2563639
[2-(2,5-dimethylanilino)-2-oxoethyl] 2-(methylamino)benzoate
CID 2542958
(5-methyl-1,2-oxazol-3-yl)methyl 2-(2,5-dimethylphenyl)sulfonyloxybenzoate
CID 8954366
(2-chloro-6-fluorophenyl)methyl 2-(2,5-dimethylphenyl)sulfonyloxybenzoate
CID 2535245

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[2-(2,5-dimethylphenyl)sulfonyloxybenzoyl]oxyacetyl]amino]benzoate?
The IUPAC name of methyl 2-[[2-[2-(2,5-dimethylphenyl)sulfonyloxybenzoyl]oxyacetyl]amino]benzoate (CID 2535315) is methyl 2-[[2-[2-(2,5-dimethylphenyl)sulfonyloxybenzoyl]oxyacetyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[2-[2-(2,5-dimethylphenyl)sulfonyloxybenzoyl]oxyacetyl]amino]benzoate?
The canonical SMILES for methyl 2-[[2-[2-(2,5-dimethylphenyl)sulfonyloxybenzoyl]oxyacetyl]amino]benzoate is COC(=O)c1ccccc1NC(=O)COC(=O)c1ccccc1OS(=O)(=O)c1cc(C)ccc1C.
What is the InChIKey of methyl 2-[[2-[2-(2,5-dimethylphenyl)sulfonyloxybenzoyl]oxyacetyl]amino]benzoate?
The InChIKey is LBDIBGBSNLLQKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23NO8S/c1-16-12-13-17(2)22(14-16)35(30,31)34-21-11-7-5-9-19(21)25(29)33-15-23(27)26-20-10-6-4-8-18(20)24(28)32-3/h4-14H,15H2,1-3H3,(H,26,27).
What are the key properties of methyl 2-[[2-[2-(2,5-dimethylphenyl)sulfonyloxybenzoyl]oxyacetyl]amino]benzoate?
methyl 2-[[2-[2-(2,5-dimethylphenyl)sulfonyloxybenzoyl]oxyacetyl]amino]benzoate has a molecular weight of 497.53 g/mol, XLogP of 3.65, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[2-(2,5-dimethylphenyl)sulfonyloxybenzoyl]oxyacetyl]amino]benzoate is sourced from PubChem (CID 2535315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).