3-(4-fluorophenyl)sulfonyl-2-methyl-N-[4-nitro-2-(trifluoromethyl)phenyl]propanamide

C17H14F4N2O5S — CID 155539172

IUPAC3-(4-fluorophenyl)sulfonyl-2-methyl-N-[4-nitro-2-(trifluoromethyl)phenyl]propanamide
SMILESCC(CS(=O)(=O)c1ccc(F)cc1)C(=O)Nc1ccc([N+](=O)[O-])cc1C(F)(F)F
InChIInChI=1S/C17H14F4N2O5S/c1-10(9-29(27,28)13-5-2-11(18)3-6-13)16(24)22-15-7-4-12(23(25)26)8-14(15)17(19,20)21/h2-8,10H,9H2,1H3,(H,22,24)
InChIKeyFSOXZMVHNZSLIE-UHFFFAOYSA-N
MW434.37 g/mol
LogP3.80
Rot. Bonds6

About 3-(4-fluorophenyl)sulfonyl-2-methyl-N-[4-nitro-2-(trifluoromethyl)phenyl]propanamide

3-(4-fluorophenyl)sulfonyl-2-methyl-N-[4-nitro-2-(trifluoromethyl)phenyl]propanamide (PubChem CID 155539172) has the molecular formula C17H14F4N2O5S and a molecular weight of 434.37 g/mol. Its IUPAC name is 3-(4-fluorophenyl)sulfonyl-2-methyl-N-[4-nitro-2-(trifluoromethyl)phenyl]propanamide.

Molecular Properties

Compound Name3-(4-fluorophenyl)sulfonyl-2-methyl-N-[4-nitro-2-(trifluoromethyl)phenyl]propanamide
PubChem CID155539172
Molecular FormulaC17H14F4N2O5S
Molecular Weight434.37 g/mol
Exact Mass434.06
IUPAC Name3-(4-fluorophenyl)sulfonyl-2-methyl-N-[4-nitro-2-(trifluoromethyl)phenyl]propanamide
SMILESCC(CS(=O)(=O)c1ccc(F)cc1)C(=O)Nc1ccc([N+](=O)[O-])cc1C(F)(F)F
InChIInChI=1S/C17H14F4N2O5S/c1-10(9-29(27,28)13-5-2-11(18)3-6-13)16(24)22-15-7-4-12(23(25)26)8-14(15)17(19,20)21/h2-8,10H,9H2,1H3,(H,22,24)
InChIKeyFSOXZMVHNZSLIE-UHFFFAOYSA-N
XLogP3.80
TPSA106.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.37
LogP ≤ 53.80
H-Bond Donors ≤ 51
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

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-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-[3-(acetylamino)phenyl]-2-{[2-nitro-4-(trifluoromethyl)phenyl]thio}acetamide
CID 1320228
N-[4-(acetylamino)phenyl]-2-{[2-nitro-4-(trifluoromethyl)phenyl]thio}acetamide
CID 1321687
N-[3-[(4-methylphenyl)sulfonylmethyl]-2,4-dinitrophenyl]acetamide
CID 4051043
(2R)-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]-3-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]sulfanylpropanamide
CID 10052079

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)sulfonyl-2-methyl-N-[4-nitro-2-(trifluoromethyl)phenyl]propanamide?
The IUPAC name of 3-(4-fluorophenyl)sulfonyl-2-methyl-N-[4-nitro-2-(trifluoromethyl)phenyl]propanamide (CID 155539172) is 3-(4-fluorophenyl)sulfonyl-2-methyl-N-[4-nitro-2-(trifluoromethyl)phenyl]propanamide.
What is the SMILES notation for 3-(4-fluorophenyl)sulfonyl-2-methyl-N-[4-nitro-2-(trifluoromethyl)phenyl]propanamide?
The canonical SMILES for 3-(4-fluorophenyl)sulfonyl-2-methyl-N-[4-nitro-2-(trifluoromethyl)phenyl]propanamide is CC(CS(=O)(=O)c1ccc(F)cc1)C(=O)Nc1ccc([N+](=O)[O-])cc1C(F)(F)F.
What is the InChIKey of 3-(4-fluorophenyl)sulfonyl-2-methyl-N-[4-nitro-2-(trifluoromethyl)phenyl]propanamide?
The InChIKey is FSOXZMVHNZSLIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F4N2O5S/c1-10(9-29(27,28)13-5-2-11(18)3-6-13)16(24)22-15-7-4-12(23(25)26)8-14(15)17(19,20)21/h2-8,10H,9H2,1H3,(H,22,24).
What are the key properties of 3-(4-fluorophenyl)sulfonyl-2-methyl-N-[4-nitro-2-(trifluoromethyl)phenyl]propanamide?
3-(4-fluorophenyl)sulfonyl-2-methyl-N-[4-nitro-2-(trifluoromethyl)phenyl]propanamide has a molecular weight of 434.37 g/mol, XLogP of 3.80, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)sulfonyl-2-methyl-N-[4-nitro-2-(trifluoromethyl)phenyl]propanamide is sourced from PubChem (CID 155539172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).