[2-[1-(3,4-dimethylphenyl)ethylamino]-2-oxoethyl] 4-methylsulfinylbenzoate

C20H23NO4S — CID 55368319

IUPAC[2-[1-(3,4-dimethylphenyl)ethylamino]-2-oxoethyl] 4-methylsulfinylbenzoate
SMILESCc1ccc(C(C)NC(=O)COC(=O)c2ccc(S(C)=O)cc2)cc1C
InChIInChI=1S/C20H23NO4S/c1-13-5-6-17(11-14(13)2)15(3)21-19(22)12-25-20(23)16-7-9-18(10-8-16)26(4)24/h5-11,15H,12H2,1-4H3,(H,21,22)
InChIKeyQBFKQBCTROGYRU-UHFFFAOYSA-N
MW373.47 g/mol
LogP3.08
Rot. Bonds6

About [2-[1-(3,4-dimethylphenyl)ethylamino]-2-oxoethyl] 4-methylsulfinylbenzoate

[2-[1-(3,4-dimethylphenyl)ethylamino]-2-oxoethyl] 4-methylsulfinylbenzoate (PubChem CID 55368319) has the molecular formula C20H23NO4S and a molecular weight of 373.47 g/mol. Its IUPAC name is [2-[1-(3,4-dimethylphenyl)ethylamino]-2-oxoethyl] 4-methylsulfinylbenzoate.

Molecular Properties

Compound Name[2-[1-(3,4-dimethylphenyl)ethylamino]-2-oxoethyl] 4-methylsulfinylbenzoate
PubChem CID55368319
Molecular FormulaC20H23NO4S
Molecular Weight373.47 g/mol
Exact Mass373.13
IUPAC Name[2-[1-(3,4-dimethylphenyl)ethylamino]-2-oxoethyl] 4-methylsulfinylbenzoate
SMILESCc1ccc(C(C)NC(=O)COC(=O)c2ccc(S(C)=O)cc2)cc1C
InChIInChI=1S/C20H23NO4S/c1-13-5-6-17(11-14(13)2)15(3)21-19(22)12-25-20(23)16-7-9-18(10-8-16)26(4)24/h5-11,15H,12H2,1-4H3,(H,21,22)
InChIKeyQBFKQBCTROGYRU-UHFFFAOYSA-N
XLogP3.08
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.47
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-[[(1S)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] 4-benzoylbenzoate
CID 7211481
[2-[[(1R)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] pyridine-4-carboxylate
CID 7783604
[2-[[(1R)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] 4-(2-amino-2-oxoethoxy)benzoate
CID 8678944
[2-[[(1S)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] 4-methylsulfonylbenzoate
CID 7744582
[2-[[(1R)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] 4-(morpholin-4-ium-4-ylmethyl)benzoate
CID 7768515
[2-[[(1S)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] 4-(5-methylpyrazol-1-yl)benzoate
CID 8554417
N-[(1S)-1-(3,4-dimethylphenyl)ethyl]-2-[methyl-[(1R)-1-[4-[(S)-methylsulfinyl]phenyl]ethyl]amino]acetamide
CID 98768521
[2-[[(1R)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] 3-acetamidobenzoate
CID 7842356
[2-[[(1R)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] 2-chlorobenzoate
CID 7775527
[2-[[(1S)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] 2-amino-4-chlorobenzoate
CID 7864373
[2-[[(1S)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] 2-bromobenzoate
CID 7775249
[2-[[(1S)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] 2-hydroxy-5-methylbenzoate
CID 31649470

Frequently Asked Questions

What is the IUPAC name of [2-[1-(3,4-dimethylphenyl)ethylamino]-2-oxoethyl] 4-methylsulfinylbenzoate?
The IUPAC name of [2-[1-(3,4-dimethylphenyl)ethylamino]-2-oxoethyl] 4-methylsulfinylbenzoate (CID 55368319) is [2-[1-(3,4-dimethylphenyl)ethylamino]-2-oxoethyl] 4-methylsulfinylbenzoate.
What is the SMILES notation for [2-[1-(3,4-dimethylphenyl)ethylamino]-2-oxoethyl] 4-methylsulfinylbenzoate?
The canonical SMILES for [2-[1-(3,4-dimethylphenyl)ethylamino]-2-oxoethyl] 4-methylsulfinylbenzoate is Cc1ccc(C(C)NC(=O)COC(=O)c2ccc(S(C)=O)cc2)cc1C.
What is the InChIKey of [2-[1-(3,4-dimethylphenyl)ethylamino]-2-oxoethyl] 4-methylsulfinylbenzoate?
The InChIKey is QBFKQBCTROGYRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO4S/c1-13-5-6-17(11-14(13)2)15(3)21-19(22)12-25-20(23)16-7-9-18(10-8-16)26(4)24/h5-11,15H,12H2,1-4H3,(H,21,22).
What are the key properties of [2-[1-(3,4-dimethylphenyl)ethylamino]-2-oxoethyl] 4-methylsulfinylbenzoate?
[2-[1-(3,4-dimethylphenyl)ethylamino]-2-oxoethyl] 4-methylsulfinylbenzoate has a molecular weight of 373.47 g/mol, XLogP of 3.08, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-(3,4-dimethylphenyl)ethylamino]-2-oxoethyl] 4-methylsulfinylbenzoate is sourced from PubChem (CID 55368319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).