S-[2-oxo-2-[4-[[4-(trifluoromethoxy)phenyl]sulfonylamino]phenyl]ethyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]ethanethioate

C22H23F3N2O7S2 — CID 58599354

IUPACS-[2-oxo-2-[4-[[4-(trifluoromethoxy)phenyl]sulfonylamino]phenyl]ethyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]ethanethioate
SMILESCC(C)(C)OC(=O)NCC(=O)SCC(=O)c1ccc(NS(=O)(=O)c2ccc(OC(F)(F)F)cc2)cc1
InChIInChI=1S/C22H23F3N2O7S2/c1-21(2,3)34-20(30)26-12-19(29)35-13-18(28)14-4-6-15(7-5-14)27-36(31,32)17-10-8-16(9-11-17)33-22(23,24)25/h4-11,27H,12-13H2,1-3H3,(H,26,30)
InChIKeyHOQOMYSTOIZKPV-UHFFFAOYSA-N
MW548.56 g/mol
LogP4.35
Rot. Bonds9

About S-[2-oxo-2-[4-[[4-(trifluoromethoxy)phenyl]sulfonylamino]phenyl]ethyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]ethanethioate

S-[2-oxo-2-[4-[[4-(trifluoromethoxy)phenyl]sulfonylamino]phenyl]ethyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]ethanethioate (PubChem CID 58599354) has the molecular formula C22H23F3N2O7S2 and a molecular weight of 548.56 g/mol. Its IUPAC name is S-[2-oxo-2-[4-[[4-(trifluoromethoxy)phenyl]sulfonylamino]phenyl]ethyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]ethanethioate.

Molecular Properties

Compound NameS-[2-oxo-2-[4-[[4-(trifluoromethoxy)phenyl]sulfonylamino]phenyl]ethyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]ethanethioate
PubChem CID58599354
Molecular FormulaC22H23F3N2O7S2
Molecular Weight548.56 g/mol
Exact Mass548.09
IUPAC NameS-[2-oxo-2-[4-[[4-(trifluoromethoxy)phenyl]sulfonylamino]phenyl]ethyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]ethanethioate
SMILESCC(C)(C)OC(=O)NCC(=O)SCC(=O)c1ccc(NS(=O)(=O)c2ccc(OC(F)(F)F)cc2)cc1
InChIInChI=1S/C22H23F3N2O7S2/c1-21(2,3)34-20(30)26-12-19(29)35-13-18(28)14-4-6-15(7-5-14)27-36(31,32)17-10-8-16(9-11-17)33-22(23,24)25/h4-11,27H,12-13H2,1-3H3,(H,26,30)
InChIKeyHOQOMYSTOIZKPV-UHFFFAOYSA-N
XLogP4.35
TPSA127.87 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.56
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

3-amino-4-oxo-4-[2-oxo-2-[4-[[4-(trifluoromethoxy)phenyl]sulfonylamino]phenyl]ethyl]sulfanylbutanoic acid
CID 11341124
4-acetyl-N-[4-(trifluoromethoxy)phenyl]benzenesulfonamide
CID 2108389
N-(4-ethylphenyl)-4-(trifluoromethoxy)benzenesulfonamide
CID 17154312
S-[2-[2-fluoro-4-[[4-(trifluoromethoxy)phenyl]sulfonylamino]phenyl]-2-oxoethyl] ethanethioate;S-[2-oxo-2-[4-[[4-(trifluoromethoxy)phenyl]sulfonylamino]phenyl]ethyl] butanethioate;S-[2-oxo-2-[3-[[4-(trifluoromethoxy)phenyl]sulfonylamino]phenyl]ethyl] ethanethioate;S-[2-oxo-2-[4-[[4-(trifluoromethoxy)phenyl]sulfonylamino]phenyl]ethyl] furan-2-carbothioate;S-[2-oxo-2-[4-[[4-(trifluoromethoxy)phenyl]sulfonylamino]phenyl]ethyl] 2-(methoxycarbonylamino)ethanethioate;[2-[2-oxo-2-[4-[[4-(trifluoromethoxy)phenyl]sulfonylamino]phenyl]ethyl]sulfanylcarbonylphenyl] acetate
CID 158361995
N-[4-(hydroxymethyl)phenyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 3675528
S-[2-oxo-2-[2-[[4-(trifluoromethoxy)phenyl]sulfonylamino]phenyl]ethyl] ethanethioate
CID 11697747
tert-butyl N-[[4-(trifluoromethoxy)phenyl]methyl]carbamate
CID 63787638
N-[4-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanylphenyl]-4-methylbenzenesulfonamide
CID 22778694
N-[1-(4-aminophenyl)-2-methylpropan-2-yl]propanamide;N-[2-methyl-1-[4-[[4-(trifluoromethoxy)phenyl]sulfonylamino]phenyl]propan-2-yl]propanamide
CID 158211514
tert-butyl 4-[4-(trifluoromethoxy)anilino]butanoate
CID 67953675
tert-butyl N-[3-[4-(methylsulfamoyl)anilino]propyl]carbamate
CID 103821850
2-methylsulfanyl-1-[4-[[4-(trifluoromethoxy)phenyl]sulfanylamino]phenyl]ethanone
CID 142977342

Frequently Asked Questions

What is the IUPAC name of S-[2-oxo-2-[4-[[4-(trifluoromethoxy)phenyl]sulfonylamino]phenyl]ethyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]ethanethioate?
The IUPAC name of S-[2-oxo-2-[4-[[4-(trifluoromethoxy)phenyl]sulfonylamino]phenyl]ethyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]ethanethioate (CID 58599354) is S-[2-oxo-2-[4-[[4-(trifluoromethoxy)phenyl]sulfonylamino]phenyl]ethyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]ethanethioate.
What is the SMILES notation for S-[2-oxo-2-[4-[[4-(trifluoromethoxy)phenyl]sulfonylamino]phenyl]ethyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]ethanethioate?
The canonical SMILES for S-[2-oxo-2-[4-[[4-(trifluoromethoxy)phenyl]sulfonylamino]phenyl]ethyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]ethanethioate is CC(C)(C)OC(=O)NCC(=O)SCC(=O)c1ccc(NS(=O)(=O)c2ccc(OC(F)(F)F)cc2)cc1.
What is the InChIKey of S-[2-oxo-2-[4-[[4-(trifluoromethoxy)phenyl]sulfonylamino]phenyl]ethyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]ethanethioate?
The InChIKey is HOQOMYSTOIZKPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N2O7S2/c1-21(2,3)34-20(30)26-12-19(29)35-13-18(28)14-4-6-15(7-5-14)27-36(31,32)17-10-8-16(9-11-17)33-22(23,24)25/h4-11,27H,12-13H2,1-3H3,(H,26,30).
What are the key properties of S-[2-oxo-2-[4-[[4-(trifluoromethoxy)phenyl]sulfonylamino]phenyl]ethyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]ethanethioate?
S-[2-oxo-2-[4-[[4-(trifluoromethoxy)phenyl]sulfonylamino]phenyl]ethyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]ethanethioate has a molecular weight of 548.56 g/mol, XLogP of 4.35, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-oxo-2-[4-[[4-(trifluoromethoxy)phenyl]sulfonylamino]phenyl]ethyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]ethanethioate is sourced from PubChem (CID 58599354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).