[2-(2,5-difluoroanilino)-2-oxoethyl] 2-[[(2S)-oxolan-2-yl]methylsulfanyl]benzoate

C20H19F2NO4S — CID 8733542

IUPAC[2-(2,5-difluoroanilino)-2-oxoethyl] 2-[[(2S)-oxolan-2-yl]methylsulfanyl]benzoate
SMILESO=C(COC(=O)c1ccccc1SC[C@@H]1CCCO1)Nc1cc(F)ccc1F
InChIInChI=1S/C20H19F2NO4S/c21-13-7-8-16(22)17(10-13)23-19(24)11-27-20(25)15-5-1-2-6-18(15)28-12-14-4-3-9-26-14/h1-2,5-8,10,14H,3-4,9,11-12H2,(H,23,24)/t14-/m0/s1
InChIKeyPWNQXDHLTCYYJA-AWEZNQCLSA-N
MW407.44 g/mol
LogP4.03
Rot. Bonds7

About [2-(2,5-difluoroanilino)-2-oxoethyl] 2-[[(2S)-oxolan-2-yl]methylsulfanyl]benzoate

[2-(2,5-difluoroanilino)-2-oxoethyl] 2-[[(2S)-oxolan-2-yl]methylsulfanyl]benzoate (PubChem CID 8733542) has the molecular formula C20H19F2NO4S and a molecular weight of 407.44 g/mol. Its IUPAC name is [2-(2,5-difluoroanilino)-2-oxoethyl] 2-[[(2S)-oxolan-2-yl]methylsulfanyl]benzoate.

Molecular Properties

Compound Name[2-(2,5-difluoroanilino)-2-oxoethyl] 2-[[(2S)-oxolan-2-yl]methylsulfanyl]benzoate
PubChem CID8733542
Molecular FormulaC20H19F2NO4S
Molecular Weight407.44 g/mol
Exact Mass407.10
IUPAC Name[2-(2,5-difluoroanilino)-2-oxoethyl] 2-[[(2S)-oxolan-2-yl]methylsulfanyl]benzoate
SMILESO=C(COC(=O)c1ccccc1SC[C@@H]1CCCO1)Nc1cc(F)ccc1F
InChIInChI=1S/C20H19F2NO4S/c21-13-7-8-16(22)17(10-13)23-19(24)11-27-20(25)15-5-1-2-6-18(15)28-12-14-4-3-9-26-14/h1-2,5-8,10,14H,3-4,9,11-12H2,(H,23,24)/t14-/m0/s1
InChIKeyPWNQXDHLTCYYJA-AWEZNQCLSA-N
XLogP4.03
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.44
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-(2,5-difluoroanilino)-2-oxoethyl] 2-[[(2S)-oxolan-2-yl]methylsulfanyl]benzoate with MolForge

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Related Compounds

[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-(2-propan-2-ylanilino)ethyl] 2-[[(2R)-oxolan-2-yl]methylsulfanyl]benzoate
CID 8733306
[2-(3-chloroanilino)-2-oxoethyl] 2-[[(2S)-oxolan-2-yl]methylsulfanyl]benzoate
CID 8733127
[2-(2,6-dimethylanilino)-2-oxoethyl] 2-[[(2S)-oxolan-2-yl]methylsulfanyl]benzoate
CID 8733197
[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 2-(oxolan-2-ylmethylsulfanyl)benzoate
CID 55403602
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-[[(2S)-oxolan-2-yl]methylsulfanyl]benzoate
CID 8733768
[2-(4-methoxyanilino)-2-oxoethyl] 2-(oxolan-2-ylmethylsulfanyl)benzoate
CID 55403738
N-(5-fluoro-2-methylphenyl)-2-[[(2R)-oxolan-2-yl]methylsulfanyl]benzamide
CID 9045083
[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-[(4-methoxyphenyl)carbamoylamino]-2-oxoethyl] 2-(oxolan-2-ylmethylsulfanyl)benzoate
CID 55403758

Frequently Asked Questions

What is the IUPAC name of [2-(2,5-difluoroanilino)-2-oxoethyl] 2-[[(2S)-oxolan-2-yl]methylsulfanyl]benzoate?
The IUPAC name of [2-(2,5-difluoroanilino)-2-oxoethyl] 2-[[(2S)-oxolan-2-yl]methylsulfanyl]benzoate (CID 8733542) is [2-(2,5-difluoroanilino)-2-oxoethyl] 2-[[(2S)-oxolan-2-yl]methylsulfanyl]benzoate.
What is the SMILES notation for [2-(2,5-difluoroanilino)-2-oxoethyl] 2-[[(2S)-oxolan-2-yl]methylsulfanyl]benzoate?
The canonical SMILES for [2-(2,5-difluoroanilino)-2-oxoethyl] 2-[[(2S)-oxolan-2-yl]methylsulfanyl]benzoate is O=C(COC(=O)c1ccccc1SC[C@@H]1CCCO1)Nc1cc(F)ccc1F.
What is the InChIKey of [2-(2,5-difluoroanilino)-2-oxoethyl] 2-[[(2S)-oxolan-2-yl]methylsulfanyl]benzoate?
The InChIKey is PWNQXDHLTCYYJA-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H19F2NO4S/c21-13-7-8-16(22)17(10-13)23-19(24)11-27-20(25)15-5-1-2-6-18(15)28-12-14-4-3-9-26-14/h1-2,5-8,10,14H,3-4,9,11-12H2,(H,23,24)/t14-/m0/s1.
What are the key properties of [2-(2,5-difluoroanilino)-2-oxoethyl] 2-[[(2S)-oxolan-2-yl]methylsulfanyl]benzoate?
[2-(2,5-difluoroanilino)-2-oxoethyl] 2-[[(2S)-oxolan-2-yl]methylsulfanyl]benzoate has a molecular weight of 407.44 g/mol, XLogP of 4.03, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,5-difluoroanilino)-2-oxoethyl] 2-[[(2S)-oxolan-2-yl]methylsulfanyl]benzoate is sourced from PubChem (CID 8733542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).