[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] (2S)-2-(4-chlorophenoxy)propanoate

C18H16ClF2NO4S — CID 8867019

IUPAC[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] (2S)-2-(4-chlorophenoxy)propanoate
SMILESC[C@H](Oc1ccc(Cl)cc1)C(=O)OCC(=O)Nc1ccc(SC(F)F)cc1
InChIInChI=1S/C18H16ClF2NO4S/c1-11(26-14-6-2-12(19)3-7-14)17(24)25-10-16(23)22-13-4-8-15(9-5-13)27-18(20)21/h2-9,11,18H,10H2,1H3,(H,22,23)/t11-/m0/s1
InChIKeyCESGMDGREMRTCV-NSHDSACASA-N
MW415.85 g/mol
LogP4.60
Rot. Bonds8

About [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] (2S)-2-(4-chlorophenoxy)propanoate

[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] (2S)-2-(4-chlorophenoxy)propanoate (PubChem CID 8867019) has the molecular formula C18H16ClF2NO4S and a molecular weight of 415.85 g/mol. Its IUPAC name is [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] (2S)-2-(4-chlorophenoxy)propanoate.

Molecular Properties

Compound Name[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] (2S)-2-(4-chlorophenoxy)propanoate
PubChem CID8867019
Molecular FormulaC18H16ClF2NO4S
Molecular Weight415.85 g/mol
Exact Mass415.05
IUPAC Name[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] (2S)-2-(4-chlorophenoxy)propanoate
SMILESC[C@H](Oc1ccc(Cl)cc1)C(=O)OCC(=O)Nc1ccc(SC(F)F)cc1
InChIInChI=1S/C18H16ClF2NO4S/c1-11(26-14-6-2-12(19)3-7-14)17(24)25-10-16(23)22-13-4-8-15(9-5-13)27-18(20)21/h2-9,11,18H,10H2,1H3,(H,22,23)/t11-/m0/s1
InChIKeyCESGMDGREMRTCV-NSHDSACASA-N
XLogP4.60
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.85
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(4-acetamidoanilino)-2-oxoethyl] (2S)-2-(4-chlorophenoxy)propanoate
CID 8868039
[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] (2R,3R)-2-[(4-chlorophenyl)sulfonylamino]-3-hydroxybutanoate
CID 2430501
[2-(3-methylanilino)-2-oxoethyl] (2R)-2-(4-chlorophenoxy)propanoate
CID 8867150
[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] (2R)-2-(4-chlorophenoxy)propanoate
CID 8865297
[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 2-(4-chlorophenoxy)propanoate
CID 23995591
[2-(4-acetylanilino)-2-oxoethyl] (2S)-2-(4-chlorophenyl)sulfanylpropanoate
CID 7821261
[2-(4-chloroanilino)-2-oxoethyl] 2-(2,4-dichlorophenoxy)propanoate
CID 2927512
[2-(4-chloroanilino)-2-oxoethyl] (2S)-2-(2,4-dichlorophenoxy)propanoate
CID 1322745
[2-[4-(dimethylamino)anilino]-2-oxoethyl] (2S)-2-(4-chlorophenyl)sulfanylpropanoate
CID 7821142
[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 2-(4-chlorophenoxy)propanoate
CID 4050676
2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-N-[4-(difluoromethylsulfanyl)phenyl]acetamide
CID 9335414
[(1S)-1-(4-chlorophenyl)ethyl]-[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl]azanium
CID 9335413

Frequently Asked Questions

What is the IUPAC name of [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] (2S)-2-(4-chlorophenoxy)propanoate?
The IUPAC name of [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] (2S)-2-(4-chlorophenoxy)propanoate (CID 8867019) is [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] (2S)-2-(4-chlorophenoxy)propanoate.
What is the SMILES notation for [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] (2S)-2-(4-chlorophenoxy)propanoate?
The canonical SMILES for [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] (2S)-2-(4-chlorophenoxy)propanoate is C[C@H](Oc1ccc(Cl)cc1)C(=O)OCC(=O)Nc1ccc(SC(F)F)cc1.
What is the InChIKey of [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] (2S)-2-(4-chlorophenoxy)propanoate?
The InChIKey is CESGMDGREMRTCV-NSHDSACASA-N. The full InChI is InChI=1S/C18H16ClF2NO4S/c1-11(26-14-6-2-12(19)3-7-14)17(24)25-10-16(23)22-13-4-8-15(9-5-13)27-18(20)21/h2-9,11,18H,10H2,1H3,(H,22,23)/t11-/m0/s1.
What are the key properties of [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] (2S)-2-(4-chlorophenoxy)propanoate?
[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] (2S)-2-(4-chlorophenoxy)propanoate has a molecular weight of 415.85 g/mol, XLogP of 4.60, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] (2S)-2-(4-chlorophenoxy)propanoate is sourced from PubChem (CID 8867019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).