2-tert-butylperoxy-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-fluorophenyl)sulfonothioyl-2-methylpropanamide

C22H22F4N2O4S2 — CID 175589860

IUPAC2-tert-butylperoxy-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-fluorophenyl)sulfonothioyl-2-methylpropanamide
SMILESCC(C)(C)OOC(C)(CS(=O)(=S)c1ccc(F)cc1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C22H22F4N2O4S2/c1-20(2,3)31-32-21(4,13-34(30,33)17-9-6-15(23)7-10-17)19(29)28-16-8-5-14(12-27)18(11-16)22(24,25)26/h5-11H,13H2,1-4H3,(H,28,29)
InChIKeyITZVEVUZDTWQJA-UHFFFAOYSA-N
MW518.55 g/mol
LogP4.97
Rot. Bonds7

About 2-tert-butylperoxy-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-fluorophenyl)sulfonothioyl-2-methylpropanamide

2-tert-butylperoxy-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-fluorophenyl)sulfonothioyl-2-methylpropanamide (PubChem CID 175589860) has the molecular formula C22H22F4N2O4S2 and a molecular weight of 518.55 g/mol. Its IUPAC name is 2-tert-butylperoxy-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-fluorophenyl)sulfonothioyl-2-methylpropanamide.

Molecular Properties

Compound Name2-tert-butylperoxy-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-fluorophenyl)sulfonothioyl-2-methylpropanamide
PubChem CID175589860
Molecular FormulaC22H22F4N2O4S2
Molecular Weight518.55 g/mol
Exact Mass518.10
IUPAC Name2-tert-butylperoxy-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-fluorophenyl)sulfonothioyl-2-methylpropanamide
SMILESCC(C)(C)OOC(C)(CS(=O)(=S)c1ccc(F)cc1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C22H22F4N2O4S2/c1-20(2,3)31-32-21(4,13-34(30,33)17-9-6-15(23)7-10-17)19(29)28-16-8-5-14(12-27)18(11-16)22(24,25)26/h5-11H,13H2,1-4H3,(H,28,29)
InChIKeyITZVEVUZDTWQJA-UHFFFAOYSA-N
XLogP4.97
TPSA88.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.55
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-amino-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-fluorophenyl)sulfonyl-2-methylpropanamide
CID 46893554
N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-fluorophenyl)sulfonyl-2-hydroxy-2-methylpropanamide;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 11635858
N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-fluorophenyl)sulfonyl-2-hydroxy-2-[4-(trifluoromethyl)phenyl]propanamide
CID 56645908
(2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-fluorophenyl)-2-hydroxy-2-methylpropanamide
CID 71046957
N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methyl-3-(4-methylphenyl)sulfonylpropanamide
CID 58233827
(2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methyl-3-(4-prop-1-en-2-ylphenyl)sulfonylpropanamide
CID 174315383
N-[4-cyano-3-(trifluoromethyl)phenyl]-N-deuterio-2-deuteriooxy-3-(4-fluorophenyl)sulfonyl-2-methylpropanamide
CID 25207708
(2R)-3-(benzenesulfonyl)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide
CID 76972530
3-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide
CID 127043703
(2S)-3-[4-[(2-chloroacetyl)amino]phenyl]sulfonyl-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide
CID 122661353
(2R)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylbutanamide
CID 130331138
4-[[(2R)-2-amino-3-(4-fluorophenyl)sulfonyl-2-methyl-3-oxopropyl]amino]-2-(trifluoromethyl)benzonitrile;hydrochloride
CID 173108250

Frequently Asked Questions

What is the IUPAC name of 2-tert-butylperoxy-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-fluorophenyl)sulfonothioyl-2-methylpropanamide?
The IUPAC name of 2-tert-butylperoxy-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-fluorophenyl)sulfonothioyl-2-methylpropanamide (CID 175589860) is 2-tert-butylperoxy-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-fluorophenyl)sulfonothioyl-2-methylpropanamide.
What is the SMILES notation for 2-tert-butylperoxy-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-fluorophenyl)sulfonothioyl-2-methylpropanamide?
The canonical SMILES for 2-tert-butylperoxy-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-fluorophenyl)sulfonothioyl-2-methylpropanamide is CC(C)(C)OOC(C)(CS(=O)(=S)c1ccc(F)cc1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1.
What is the InChIKey of 2-tert-butylperoxy-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-fluorophenyl)sulfonothioyl-2-methylpropanamide?
The InChIKey is ITZVEVUZDTWQJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F4N2O4S2/c1-20(2,3)31-32-21(4,13-34(30,33)17-9-6-15(23)7-10-17)19(29)28-16-8-5-14(12-27)18(11-16)22(24,25)26/h5-11H,13H2,1-4H3,(H,28,29).
What are the key properties of 2-tert-butylperoxy-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-fluorophenyl)sulfonothioyl-2-methylpropanamide?
2-tert-butylperoxy-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-fluorophenyl)sulfonothioyl-2-methylpropanamide has a molecular weight of 518.55 g/mol, XLogP of 4.97, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butylperoxy-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-fluorophenyl)sulfonothioyl-2-methylpropanamide is sourced from PubChem (CID 175589860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).