2-[(1S)-2-oxo-1-phenyl-2-[4-(trifluoromethyl)anilino]ethyl]sulfanylacetate

C17H13F3NO3S- — CID 6987287

IUPAC2-[(1S)-2-oxo-1-phenyl-2-[4-(trifluoromethyl)anilino]ethyl]sulfanylacetate
SMILESO=C([O-])CS[C@H](C(=O)Nc1ccc(C(F)(F)F)cc1)c1ccccc1
InChIInChI=1S/C17H14F3NO3S/c18-17(19,20)12-6-8-13(9-7-12)21-16(24)15(25-10-14(22)23)11-4-2-1-3-5-11/h1-9,15H,10H2,(H,21,24)(H,22,23)/p-1/t15-/m0/s1
InChIKeyDKVAOWFZYVTMEK-HNNXBMFYSA-M
MW368.36 g/mol
LogP2.87
Rot. Bonds6

About 2-[(1S)-2-oxo-1-phenyl-2-[4-(trifluoromethyl)anilino]ethyl]sulfanylacetate

2-[(1S)-2-oxo-1-phenyl-2-[4-(trifluoromethyl)anilino]ethyl]sulfanylacetate (PubChem CID 6987287) has the molecular formula C17H13F3NO3S- and a molecular weight of 368.36 g/mol. Its IUPAC name is 2-[(1S)-2-oxo-1-phenyl-2-[4-(trifluoromethyl)anilino]ethyl]sulfanylacetate.

Molecular Properties

Compound Name2-[(1S)-2-oxo-1-phenyl-2-[4-(trifluoromethyl)anilino]ethyl]sulfanylacetate
PubChem CID6987287
Molecular FormulaC17H13F3NO3S-
Molecular Weight368.36 g/mol
Exact Mass368.06
IUPAC Name2-[(1S)-2-oxo-1-phenyl-2-[4-(trifluoromethyl)anilino]ethyl]sulfanylacetate
SMILESO=C([O-])CS[C@H](C(=O)Nc1ccc(C(F)(F)F)cc1)c1ccccc1
InChIInChI=1S/C17H14F3NO3S/c18-17(19,20)12-6-8-13(9-7-12)21-16(24)15(25-10-14(22)23)11-4-2-1-3-5-11/h1-9,15H,10H2,(H,21,24)(H,22,23)/p-1/t15-/m0/s1
InChIKeyDKVAOWFZYVTMEK-HNNXBMFYSA-M
XLogP2.87
TPSA69.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.36
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-benzhydrylsulfanyl-N-[4-(trifluoromethyl)phenyl]acetamide
CID 7961955
2-chloro-2-phenyl-N-[4-(trifluoromethyl)phenyl]acetamide
CID 43082478
2-[(1R)-2-(4-bromoanilino)-2-oxo-1-phenylethyl]sulfanylacetic acid
CID 1486424
1-benzhydryl-3-[4-(trifluoromethyl)phenyl]urea
CID 108867584
2-[2-(4-cyanoanilino)-2-oxo-1-phenylethyl]sulfanylacetic acid
CID 3674520
2-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]sulfanylbenzoate
CID 4575825
ethyl 2-[2-(4-fluoroanilino)-2-oxo-1-phenylethyl]sulfanylacetate
CID 3505368
2-(benzhydrylamino)-N-[4-(trifluoromethyl)phenyl]acetamide
CID 2451774
3-phenyl-N-[4-(trifluoromethyl)phenyl]prop-2-ynamide
CID 156695258
1-[(1S)-1-phenylethyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 52592652
1-[(1R,2S)-2-amino-1,2-diphenylethyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 57063171
(2S)-2-(phenylcarbamoylamino)-N-[4-(trifluoromethyl)phenyl]propanamide
CID 26005525

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-2-oxo-1-phenyl-2-[4-(trifluoromethyl)anilino]ethyl]sulfanylacetate?
The IUPAC name of 2-[(1S)-2-oxo-1-phenyl-2-[4-(trifluoromethyl)anilino]ethyl]sulfanylacetate (CID 6987287) is 2-[(1S)-2-oxo-1-phenyl-2-[4-(trifluoromethyl)anilino]ethyl]sulfanylacetate.
What is the SMILES notation for 2-[(1S)-2-oxo-1-phenyl-2-[4-(trifluoromethyl)anilino]ethyl]sulfanylacetate?
The canonical SMILES for 2-[(1S)-2-oxo-1-phenyl-2-[4-(trifluoromethyl)anilino]ethyl]sulfanylacetate is O=C([O-])CS[C@H](C(=O)Nc1ccc(C(F)(F)F)cc1)c1ccccc1.
What is the InChIKey of 2-[(1S)-2-oxo-1-phenyl-2-[4-(trifluoromethyl)anilino]ethyl]sulfanylacetate?
The InChIKey is DKVAOWFZYVTMEK-HNNXBMFYSA-M. The full InChI is InChI=1S/C17H14F3NO3S/c18-17(19,20)12-6-8-13(9-7-12)21-16(24)15(25-10-14(22)23)11-4-2-1-3-5-11/h1-9,15H,10H2,(H,21,24)(H,22,23)/p-1/t15-/m0/s1.
What are the key properties of 2-[(1S)-2-oxo-1-phenyl-2-[4-(trifluoromethyl)anilino]ethyl]sulfanylacetate?
2-[(1S)-2-oxo-1-phenyl-2-[4-(trifluoromethyl)anilino]ethyl]sulfanylacetate has a molecular weight of 368.36 g/mol, XLogP of 2.87, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-2-oxo-1-phenyl-2-[4-(trifluoromethyl)anilino]ethyl]sulfanylacetate is sourced from PubChem (CID 6987287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).