[2-[4-[methyl(methylsulfonyl)amino]phenyl]-2-oxoethyl] 3,5-dimethylbenzoate

C19H21NO5S — CID 7518517

IUPAC[2-[4-[methyl(methylsulfonyl)amino]phenyl]-2-oxoethyl] 3,5-dimethylbenzoate
SMILESCc1cc(C)cc(C(=O)OCC(=O)c2ccc(N(C)S(C)(=O)=O)cc2)c1
InChIInChI=1S/C19H21NO5S/c1-13-9-14(2)11-16(10-13)19(22)25-12-18(21)15-5-7-17(8-6-15)20(3)26(4,23)24/h5-11H,12H2,1-4H3
InChIKeyHQJXPGBPTNMMEL-UHFFFAOYSA-N
MW375.45 g/mol
LogP2.74
Rot. Bonds6

About [2-[4-[methyl(methylsulfonyl)amino]phenyl]-2-oxoethyl] 3,5-dimethylbenzoate

[2-[4-[methyl(methylsulfonyl)amino]phenyl]-2-oxoethyl] 3,5-dimethylbenzoate (PubChem CID 7518517) has the molecular formula C19H21NO5S and a molecular weight of 375.45 g/mol. Its IUPAC name is [2-[4-[methyl(methylsulfonyl)amino]phenyl]-2-oxoethyl] 3,5-dimethylbenzoate.

Molecular Properties

Compound Name[2-[4-[methyl(methylsulfonyl)amino]phenyl]-2-oxoethyl] 3,5-dimethylbenzoate
PubChem CID7518517
Molecular FormulaC19H21NO5S
Molecular Weight375.45 g/mol
Exact Mass375.11
IUPAC Name[2-[4-[methyl(methylsulfonyl)amino]phenyl]-2-oxoethyl] 3,5-dimethylbenzoate
SMILESCc1cc(C)cc(C(=O)OCC(=O)c2ccc(N(C)S(C)(=O)=O)cc2)c1
InChIInChI=1S/C19H21NO5S/c1-13-9-14(2)11-16(10-13)19(22)25-12-18(21)15-5-7-17(8-6-15)20(3)26(4,23)24/h5-11H,12H2,1-4H3
InChIKeyHQJXPGBPTNMMEL-UHFFFAOYSA-N
XLogP2.74
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.45
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [2-[4-[methyl(methylsulfonyl)amino]phenyl]-2-oxoethyl] 3,5-dimethylbenzoate with MolForge

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Related Compounds

[2-[4-[methyl(methylsulfonyl)amino]phenyl]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
CID 7594620
[2-[4-[methyl(methylsulfonyl)amino]phenyl]-2-oxoethyl] 2-chloro-4,6-dimethylpyridine-3-carboxylate
CID 8511643
[2-[4-[methyl(methylsulfonyl)amino]phenyl]-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate
CID 9386120
[2-[4-[methyl(methylsulfonyl)amino]phenyl]-2-oxoethyl] 3-(2-methylpropoxy)benzoate
CID 9487803
[2-[4-[methyl(methylsulfonyl)amino]phenyl]-2-oxoethyl] 2-(3,4-dimethylphenyl)acetate
CID 7522575
[2-[4-[methyl(methylsulfonyl)amino]phenyl]-2-oxoethyl] 1H-indole-2-carboxylate
CID 9485312
[2-[4-[methyl(methylsulfonyl)amino]phenyl]-2-oxoethyl] 2-(trifluoromethyl)benzoate
CID 7516886
[2-[4-[methyl(methylsulfonyl)amino]phenyl]-2-oxoethyl] 3-methyl-2-nitrobenzoate
CID 7519934
[2-[4-[methyl(methylsulfonyl)amino]phenyl]-2-oxoethyl] cyclobutanecarboxylate
CID 7518089
[2-[4-[methyl(methylsulfonyl)amino]phenyl]-2-oxoethyl] quinoline-2-carboxylate
CID 7594553
[2-(4-methylphenyl)-2-oxoethyl] 3-[methyl(phenyl)sulfamoyl]benzoate
CID 32698494
[2-[4-[methyl(methylsulfonyl)amino]phenyl]-2-oxoethyl] 2-(4-fluorophenoxy)acetate
CID 9458334

Frequently Asked Questions

What is the IUPAC name of [2-[4-[methyl(methylsulfonyl)amino]phenyl]-2-oxoethyl] 3,5-dimethylbenzoate?
The IUPAC name of [2-[4-[methyl(methylsulfonyl)amino]phenyl]-2-oxoethyl] 3,5-dimethylbenzoate (CID 7518517) is [2-[4-[methyl(methylsulfonyl)amino]phenyl]-2-oxoethyl] 3,5-dimethylbenzoate.
What is the SMILES notation for [2-[4-[methyl(methylsulfonyl)amino]phenyl]-2-oxoethyl] 3,5-dimethylbenzoate?
The canonical SMILES for [2-[4-[methyl(methylsulfonyl)amino]phenyl]-2-oxoethyl] 3,5-dimethylbenzoate is Cc1cc(C)cc(C(=O)OCC(=O)c2ccc(N(C)S(C)(=O)=O)cc2)c1.
What is the InChIKey of [2-[4-[methyl(methylsulfonyl)amino]phenyl]-2-oxoethyl] 3,5-dimethylbenzoate?
The InChIKey is HQJXPGBPTNMMEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO5S/c1-13-9-14(2)11-16(10-13)19(22)25-12-18(21)15-5-7-17(8-6-15)20(3)26(4,23)24/h5-11H,12H2,1-4H3.
What are the key properties of [2-[4-[methyl(methylsulfonyl)amino]phenyl]-2-oxoethyl] 3,5-dimethylbenzoate?
[2-[4-[methyl(methylsulfonyl)amino]phenyl]-2-oxoethyl] 3,5-dimethylbenzoate has a molecular weight of 375.45 g/mol, XLogP of 2.74, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-[methyl(methylsulfonyl)amino]phenyl]-2-oxoethyl] 3,5-dimethylbenzoate is sourced from PubChem (CID 7518517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).