[2-(2,6-dimethylanilino)-2-oxoethyl] 2-[[(2S)-oxolan-2-yl]methylsulfanyl]benzoate

C22H25NO4S — CID 8733197

IUPAC[2-(2,6-dimethylanilino)-2-oxoethyl] 2-[[(2S)-oxolan-2-yl]methylsulfanyl]benzoate
SMILESCc1cccc(C)c1NC(=O)COC(=O)c1ccccc1SC[C@@H]1CCCO1
InChIInChI=1S/C22H25NO4S/c1-15-7-5-8-16(2)21(15)23-20(24)13-27-22(25)18-10-3-4-11-19(18)28-14-17-9-6-12-26-17/h3-5,7-8,10-11,17H,6,9,12-14H2,1-2H3,(H,23,24)/t17-/m0/s1
InChIKeyKAJBFAQWMJDZDM-KRWDZBQOSA-N
MW399.51 g/mol
LogP4.37
Rot. Bonds7

About [2-(2,6-dimethylanilino)-2-oxoethyl] 2-[[(2S)-oxolan-2-yl]methylsulfanyl]benzoate

[2-(2,6-dimethylanilino)-2-oxoethyl] 2-[[(2S)-oxolan-2-yl]methylsulfanyl]benzoate (PubChem CID 8733197) has the molecular formula C22H25NO4S and a molecular weight of 399.51 g/mol. Its IUPAC name is [2-(2,6-dimethylanilino)-2-oxoethyl] 2-[[(2S)-oxolan-2-yl]methylsulfanyl]benzoate.

Molecular Properties

Compound Name[2-(2,6-dimethylanilino)-2-oxoethyl] 2-[[(2S)-oxolan-2-yl]methylsulfanyl]benzoate
PubChem CID8733197
Molecular FormulaC22H25NO4S
Molecular Weight399.51 g/mol
Exact Mass399.15
IUPAC Name[2-(2,6-dimethylanilino)-2-oxoethyl] 2-[[(2S)-oxolan-2-yl]methylsulfanyl]benzoate
SMILESCc1cccc(C)c1NC(=O)COC(=O)c1ccccc1SC[C@@H]1CCCO1
InChIInChI=1S/C22H25NO4S/c1-15-7-5-8-16(2)21(15)23-20(24)13-27-22(25)18-10-3-4-11-19(18)28-14-17-9-6-12-26-17/h3-5,7-8,10-11,17H,6,9,12-14H2,1-2H3,(H,23,24)/t17-/m0/s1
InChIKeyKAJBFAQWMJDZDM-KRWDZBQOSA-N
XLogP4.37
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.51
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-(2,6-dimethylanilino)-2-oxoethyl] 2-[[(2S)-oxolan-2-yl]methylsulfanyl]benzoate with MolForge

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Related Compounds

[2-oxo-2-(2-propan-2-ylanilino)ethyl] 2-[[(2R)-oxolan-2-yl]methylsulfanyl]benzoate
CID 8733306
[2-(4-methoxyanilino)-2-oxoethyl] 2-(oxolan-2-ylmethylsulfanyl)benzoate
CID 55403738
[2-(3-chloroanilino)-2-oxoethyl] 2-[[(2S)-oxolan-2-yl]methylsulfanyl]benzoate
CID 8733127
[2-(2-ethoxyanilino)-2-oxoethyl] 2-[[(2R)-oxolan-2-yl]methylsulfanyl]benzoate
CID 8733265
[2-(2-ethoxyanilino)-2-oxoethyl] 2-[[(2S)-oxolan-2-yl]methylsulfanyl]benzoate
CID 8733260
[2-oxo-2-(4-pyrrolidin-1-ylanilino)ethyl] 2-(oxolan-2-ylmethylsulfanyl)benzoate
CID 55425589
[2-[3-(diethylcarbamoyl)anilino]-2-oxoethyl] 2-(oxolan-2-ylmethylsulfanyl)benzoate
CID 55405386
[2-(2,5-difluoroanilino)-2-oxoethyl] 2-[[(2S)-oxolan-2-yl]methylsulfanyl]benzoate
CID 8733542
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-[[(2S)-oxolan-2-yl]methylsulfanyl]benzoate
CID 8733768
[2-[(4-methoxyphenyl)carbamoylamino]-2-oxoethyl] 2-(oxolan-2-ylmethylsulfanyl)benzoate
CID 55403758
[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 2-(oxolan-2-ylmethylsulfanyl)benzoate
CID 55403602
[2-(3-methylbutylcarbamoylamino)-2-oxoethyl] 2-[[(2R)-oxolan-2-yl]methylsulfanyl]benzoate
CID 8733749

Frequently Asked Questions

What is the IUPAC name of [2-(2,6-dimethylanilino)-2-oxoethyl] 2-[[(2S)-oxolan-2-yl]methylsulfanyl]benzoate?
The IUPAC name of [2-(2,6-dimethylanilino)-2-oxoethyl] 2-[[(2S)-oxolan-2-yl]methylsulfanyl]benzoate (CID 8733197) is [2-(2,6-dimethylanilino)-2-oxoethyl] 2-[[(2S)-oxolan-2-yl]methylsulfanyl]benzoate.
What is the SMILES notation for [2-(2,6-dimethylanilino)-2-oxoethyl] 2-[[(2S)-oxolan-2-yl]methylsulfanyl]benzoate?
The canonical SMILES for [2-(2,6-dimethylanilino)-2-oxoethyl] 2-[[(2S)-oxolan-2-yl]methylsulfanyl]benzoate is Cc1cccc(C)c1NC(=O)COC(=O)c1ccccc1SC[C@@H]1CCCO1.
What is the InChIKey of [2-(2,6-dimethylanilino)-2-oxoethyl] 2-[[(2S)-oxolan-2-yl]methylsulfanyl]benzoate?
The InChIKey is KAJBFAQWMJDZDM-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H25NO4S/c1-15-7-5-8-16(2)21(15)23-20(24)13-27-22(25)18-10-3-4-11-19(18)28-14-17-9-6-12-26-17/h3-5,7-8,10-11,17H,6,9,12-14H2,1-2H3,(H,23,24)/t17-/m0/s1.
What are the key properties of [2-(2,6-dimethylanilino)-2-oxoethyl] 2-[[(2S)-oxolan-2-yl]methylsulfanyl]benzoate?
[2-(2,6-dimethylanilino)-2-oxoethyl] 2-[[(2S)-oxolan-2-yl]methylsulfanyl]benzoate has a molecular weight of 399.51 g/mol, XLogP of 4.37, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,6-dimethylanilino)-2-oxoethyl] 2-[[(2S)-oxolan-2-yl]methylsulfanyl]benzoate is sourced from PubChem (CID 8733197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).