2-hydroxy-2-methyl-N-[4-nitro-2-(trifluoromethyl)phenyl]-3-[3-(trifluoromethyl)phenyl]sulfanylpropanamide

C18H14F6N2O4S — CID 155564875

IUPAC2-hydroxy-2-methyl-N-[4-nitro-2-(trifluoromethyl)phenyl]-3-[3-(trifluoromethyl)phenyl]sulfanylpropanamide
SMILESCC(O)(CSc1cccc(C(F)(F)F)c1)C(=O)Nc1ccc([N+](=O)[O-])cc1C(F)(F)F
InChIInChI=1S/C18H14F6N2O4S/c1-16(28,9-31-12-4-2-3-10(7-12)17(19,20)21)15(27)25-14-6-5-11(26(29)30)8-13(14)18(22,23)24/h2-8,28H,9H2,1H3,(H,25,27)
InChIKeyJMBRREJFMRHDCI-UHFFFAOYSA-N
MW468.38 g/mol
LogP5.11
Rot. Bonds6

About 2-hydroxy-2-methyl-N-[4-nitro-2-(trifluoromethyl)phenyl]-3-[3-(trifluoromethyl)phenyl]sulfanylpropanamide

2-hydroxy-2-methyl-N-[4-nitro-2-(trifluoromethyl)phenyl]-3-[3-(trifluoromethyl)phenyl]sulfanylpropanamide (PubChem CID 155564875) has the molecular formula C18H14F6N2O4S and a molecular weight of 468.38 g/mol. Its IUPAC name is 2-hydroxy-2-methyl-N-[4-nitro-2-(trifluoromethyl)phenyl]-3-[3-(trifluoromethyl)phenyl]sulfanylpropanamide.

Molecular Properties

Compound Name2-hydroxy-2-methyl-N-[4-nitro-2-(trifluoromethyl)phenyl]-3-[3-(trifluoromethyl)phenyl]sulfanylpropanamide
PubChem CID155564875
Molecular FormulaC18H14F6N2O4S
Molecular Weight468.38 g/mol
Exact Mass468.06
IUPAC Name2-hydroxy-2-methyl-N-[4-nitro-2-(trifluoromethyl)phenyl]-3-[3-(trifluoromethyl)phenyl]sulfanylpropanamide
SMILESCC(O)(CSc1cccc(C(F)(F)F)c1)C(=O)Nc1ccc([N+](=O)[O-])cc1C(F)(F)F
InChIInChI=1S/C18H14F6N2O4S/c1-16(28,9-31-12-4-2-3-10(7-12)17(19,20)21)15(27)25-14-6-5-11(26(29)30)8-13(14)18(22,23)24/h2-8,28H,9H2,1H3,(H,25,27)
InChIKeyJMBRREJFMRHDCI-UHFFFAOYSA-N
XLogP5.11
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.38
LogP ≤ 55.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Hydroxyflutamide
CID 91649
(2S)-3-[(4-fluorophenyl)amino]-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide
CID 10092430
arylisothiocyanato derivative, R-34
CID 23648217
(2R)-3-[(4-acetamidophenyl)sulfanyl]-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide
CID 10389389
arylisothiocyanato derivative, R-36
CID 23648218
(2S)-3-[4-[(2-chloroacetyl)amino]phenyl]sulfonyl-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide
CID 10929444
(2S)-3-(4-acetamidophenyl)sulfanyl-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide
CID 11015937
(2S)-3-(4-acetamidophenyl)sulfonyl-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide
CID 11081463
(2S)-3-[4-[(2-chloroacetyl)amino]phenyl]sulfanyl-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide
CID 11827091
(2S)-3-(4-aminophenyl)sulfanyl-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide
CID 12015619
3-[3,5-bis(trifluoromethyl)phenyl]sulfanyl-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide
CID 121350771
N-[4-(acetylamino)phenyl]-2-{[2-nitro-4-(trifluoromethyl)phenyl]thio}acetamide
CID 1321687

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-2-methyl-N-[4-nitro-2-(trifluoromethyl)phenyl]-3-[3-(trifluoromethyl)phenyl]sulfanylpropanamide?
The IUPAC name of 2-hydroxy-2-methyl-N-[4-nitro-2-(trifluoromethyl)phenyl]-3-[3-(trifluoromethyl)phenyl]sulfanylpropanamide (CID 155564875) is 2-hydroxy-2-methyl-N-[4-nitro-2-(trifluoromethyl)phenyl]-3-[3-(trifluoromethyl)phenyl]sulfanylpropanamide.
What is the SMILES notation for 2-hydroxy-2-methyl-N-[4-nitro-2-(trifluoromethyl)phenyl]-3-[3-(trifluoromethyl)phenyl]sulfanylpropanamide?
The canonical SMILES for 2-hydroxy-2-methyl-N-[4-nitro-2-(trifluoromethyl)phenyl]-3-[3-(trifluoromethyl)phenyl]sulfanylpropanamide is CC(O)(CSc1cccc(C(F)(F)F)c1)C(=O)Nc1ccc([N+](=O)[O-])cc1C(F)(F)F.
What is the InChIKey of 2-hydroxy-2-methyl-N-[4-nitro-2-(trifluoromethyl)phenyl]-3-[3-(trifluoromethyl)phenyl]sulfanylpropanamide?
The InChIKey is JMBRREJFMRHDCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F6N2O4S/c1-16(28,9-31-12-4-2-3-10(7-12)17(19,20)21)15(27)25-14-6-5-11(26(29)30)8-13(14)18(22,23)24/h2-8,28H,9H2,1H3,(H,25,27).
What are the key properties of 2-hydroxy-2-methyl-N-[4-nitro-2-(trifluoromethyl)phenyl]-3-[3-(trifluoromethyl)phenyl]sulfanylpropanamide?
2-hydroxy-2-methyl-N-[4-nitro-2-(trifluoromethyl)phenyl]-3-[3-(trifluoromethyl)phenyl]sulfanylpropanamide has a molecular weight of 468.38 g/mol, XLogP of 5.11, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-2-methyl-N-[4-nitro-2-(trifluoromethyl)phenyl]-3-[3-(trifluoromethyl)phenyl]sulfanylpropanamide is sourced from PubChem (CID 155564875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).