[2-(3-methylsulfanylanilino)-2-oxoethyl] 2-(2,5-dimethylphenyl)sulfonyloxybenzoate

C24H23NO6S2 — CID 16543615

IUPAC[2-(3-methylsulfanylanilino)-2-oxoethyl] 2-(2,5-dimethylphenyl)sulfonyloxybenzoate
SMILESCSc1cccc(NC(=O)COC(=O)c2ccccc2OS(=O)(=O)c2cc(C)ccc2C)c1
InChIInChI=1S/C24H23NO6S2/c1-16-11-12-17(2)22(13-16)33(28,29)31-21-10-5-4-9-20(21)24(27)30-15-23(26)25-18-7-6-8-19(14-18)32-3/h4-14H,15H2,1-3H3,(H,25,26)
InChIKeyIXNWVLVCEISKLW-UHFFFAOYSA-N
MW485.58 g/mol
LogP4.59
Rot. Bonds8

About [2-(3-methylsulfanylanilino)-2-oxoethyl] 2-(2,5-dimethylphenyl)sulfonyloxybenzoate

[2-(3-methylsulfanylanilino)-2-oxoethyl] 2-(2,5-dimethylphenyl)sulfonyloxybenzoate (PubChem CID 16543615) has the molecular formula C24H23NO6S2 and a molecular weight of 485.58 g/mol. Its IUPAC name is [2-(3-methylsulfanylanilino)-2-oxoethyl] 2-(2,5-dimethylphenyl)sulfonyloxybenzoate.

Molecular Properties

Compound Name[2-(3-methylsulfanylanilino)-2-oxoethyl] 2-(2,5-dimethylphenyl)sulfonyloxybenzoate
PubChem CID16543615
Molecular FormulaC24H23NO6S2
Molecular Weight485.58 g/mol
Exact Mass485.10
IUPAC Name[2-(3-methylsulfanylanilino)-2-oxoethyl] 2-(2,5-dimethylphenyl)sulfonyloxybenzoate
SMILESCSc1cccc(NC(=O)COC(=O)c2ccccc2OS(=O)(=O)c2cc(C)ccc2C)c1
InChIInChI=1S/C24H23NO6S2/c1-16-11-12-17(2)22(13-16)33(28,29)31-21-10-5-4-9-20(21)24(27)30-15-23(26)25-18-7-6-8-19(14-18)32-3/h4-14H,15H2,1-3H3,(H,25,26)
InChIKeyIXNWVLVCEISKLW-UHFFFAOYSA-N
XLogP4.59
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.58
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[[2-[2-(2,5-dimethylphenyl)sulfonyloxybenzoyl]oxyacetyl]amino]benzoate
CID 2535315
[2-(2,4-difluoroanilino)-2-oxoethyl] 2-(2,5-dimethylphenyl)sulfonyloxybenzoate
CID 35988585
[2-(3-methylsulfanylanilino)-2-oxoethyl] 2-methylsulfonylbenzoate
CID 18084982
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-hydroxybenzoate
CID 2684879
[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 2-(2,5-dimethylphenyl)sulfonyloxybenzoate
CID 2535122
[2-(3-methylsulfanylanilino)-2-oxoethyl] 2-benzoylbenzoate
CID 7865594
2-(2,4-dimethylphenoxy)-N-(3-methylsulfanylphenyl)acetamide
CID 837829
2-(2-methylphenoxy)-N-(3-methylsulfanylphenyl)acetamide
CID 835998
[2-(3-methylanilino)-2-oxoethyl] 2-methylsulfonylbenzoate
CID 7725213
[2-[bis(prop-2-enyl)amino]-2-oxoethyl] 2-(2,5-dimethylphenyl)sulfonyloxybenzoate
CID 29199757

Frequently Asked Questions

What is the IUPAC name of [2-(3-methylsulfanylanilino)-2-oxoethyl] 2-(2,5-dimethylphenyl)sulfonyloxybenzoate?
The IUPAC name of [2-(3-methylsulfanylanilino)-2-oxoethyl] 2-(2,5-dimethylphenyl)sulfonyloxybenzoate (CID 16543615) is [2-(3-methylsulfanylanilino)-2-oxoethyl] 2-(2,5-dimethylphenyl)sulfonyloxybenzoate.
What is the SMILES notation for [2-(3-methylsulfanylanilino)-2-oxoethyl] 2-(2,5-dimethylphenyl)sulfonyloxybenzoate?
The canonical SMILES for [2-(3-methylsulfanylanilino)-2-oxoethyl] 2-(2,5-dimethylphenyl)sulfonyloxybenzoate is CSc1cccc(NC(=O)COC(=O)c2ccccc2OS(=O)(=O)c2cc(C)ccc2C)c1.
What is the InChIKey of [2-(3-methylsulfanylanilino)-2-oxoethyl] 2-(2,5-dimethylphenyl)sulfonyloxybenzoate?
The InChIKey is IXNWVLVCEISKLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23NO6S2/c1-16-11-12-17(2)22(13-16)33(28,29)31-21-10-5-4-9-20(21)24(27)30-15-23(26)25-18-7-6-8-19(14-18)32-3/h4-14H,15H2,1-3H3,(H,25,26).
What are the key properties of [2-(3-methylsulfanylanilino)-2-oxoethyl] 2-(2,5-dimethylphenyl)sulfonyloxybenzoate?
[2-(3-methylsulfanylanilino)-2-oxoethyl] 2-(2,5-dimethylphenyl)sulfonyloxybenzoate has a molecular weight of 485.58 g/mol, XLogP of 4.59, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-methylsulfanylanilino)-2-oxoethyl] 2-(2,5-dimethylphenyl)sulfonyloxybenzoate is sourced from PubChem (CID 16543615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).