[2-[[(1S)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] 4-methylsulfonylbenzoate

C20H23NO5S — CID 7744582

IUPAC[2-[[(1S)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] 4-methylsulfonylbenzoate
SMILESCc1ccc([C@H](C)NC(=O)COC(=O)c2ccc(S(C)(=O)=O)cc2)cc1C
InChIInChI=1S/C20H23NO5S/c1-13-5-6-17(11-14(13)2)15(3)21-19(22)12-26-20(23)16-7-9-18(10-8-16)27(4,24)25/h5-11,15H,12H2,1-4H3,(H,21,22)/t15-/m0/s1
InChIKeyFWTBRPGHNCGVON-HNNXBMFYSA-N
MW389.47 g/mol
LogP2.74
Rot. Bonds6

About [2-[[(1S)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] 4-methylsulfonylbenzoate

[2-[[(1S)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] 4-methylsulfonylbenzoate (PubChem CID 7744582) has the molecular formula C20H23NO5S and a molecular weight of 389.47 g/mol. Its IUPAC name is [2-[[(1S)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] 4-methylsulfonylbenzoate.

Molecular Properties

Compound Name[2-[[(1S)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] 4-methylsulfonylbenzoate
PubChem CID7744582
Molecular FormulaC20H23NO5S
Molecular Weight389.47 g/mol
Exact Mass389.13
IUPAC Name[2-[[(1S)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] 4-methylsulfonylbenzoate
SMILESCc1ccc([C@H](C)NC(=O)COC(=O)c2ccc(S(C)(=O)=O)cc2)cc1C
InChIInChI=1S/C20H23NO5S/c1-13-5-6-17(11-14(13)2)15(3)21-19(22)12-26-20(23)16-7-9-18(10-8-16)27(4,24)25/h5-11,15H,12H2,1-4H3,(H,21,22)/t15-/m0/s1
InChIKeyFWTBRPGHNCGVON-HNNXBMFYSA-N
XLogP2.74
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.47
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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-[1-(3,4-dimethylphenyl)ethylamino]-2-oxoethyl] 4-methylsulfinylbenzoate
CID 55368319
[2-[[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] 4-methylsulfonylbenzoate
CID 7752578
[2-[[(1S)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] 4-(5-methylpyrazol-1-yl)benzoate
CID 8554417
[2-[[(1R)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] 3-acetamidobenzoate
CID 7842356
[2-[1-(3,4-dimethylphenyl)ethylamino]-2-oxoethyl] 1-methyl-4-sulfamoylpyrrole-2-carboxylate
CID 42925799
[2-[[(1R)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] 4-(morpholin-4-ium-4-ylmethyl)benzoate
CID 7768515
[2-[[(1R)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] 4-(dimethylamino)-3-nitrobenzoate
CID 7261675
[2-[[(1R)-1-(2-chlorophenyl)ethyl]amino]-2-oxoethyl] 4-methylsulfonylbenzoate
CID 7752591
[2-[[(1S)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] 4-[(1R)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 7914756

Frequently Asked Questions

What is the IUPAC name of [2-[[(1S)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] 4-methylsulfonylbenzoate?
The IUPAC name of [2-[[(1S)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] 4-methylsulfonylbenzoate (CID 7744582) is [2-[[(1S)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] 4-methylsulfonylbenzoate.
What is the SMILES notation for [2-[[(1S)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] 4-methylsulfonylbenzoate?
The canonical SMILES for [2-[[(1S)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] 4-methylsulfonylbenzoate is Cc1ccc([C@H](C)NC(=O)COC(=O)c2ccc(S(C)(=O)=O)cc2)cc1C.
What is the InChIKey of [2-[[(1S)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] 4-methylsulfonylbenzoate?
The InChIKey is FWTBRPGHNCGVON-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H23NO5S/c1-13-5-6-17(11-14(13)2)15(3)21-19(22)12-26-20(23)16-7-9-18(10-8-16)27(4,24)25/h5-11,15H,12H2,1-4H3,(H,21,22)/t15-/m0/s1.
What are the key properties of [2-[[(1S)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] 4-methylsulfonylbenzoate?
[2-[[(1S)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] 4-methylsulfonylbenzoate has a molecular weight of 389.47 g/mol, XLogP of 2.74, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1S)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] 4-methylsulfonylbenzoate is sourced from PubChem (CID 7744582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).