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

C17H14F4N2O3S — CID 143036883

IUPAC3-(4-fluorophenyl)sulfanyl-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide
SMILESCC(CSc1ccc(F)cc1)C(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1
InChIInChI=1S/C17H14F4N2O3S/c1-10(9-27-13-5-2-11(18)3-6-13)16(24)22-12-4-7-15(23(25)26)14(8-12)17(19,20)21/h2-8,10H,9H2,1H3,(H,22,24)
InChIKeyGNFQGDSMFOLXHL-UHFFFAOYSA-N
MW402.37 g/mol
LogP5.12
Rot. Bonds6

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

3-(4-fluorophenyl)sulfanyl-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide (PubChem CID 143036883) has the molecular formula C17H14F4N2O3S and a molecular weight of 402.37 g/mol. Its IUPAC name is 3-(4-fluorophenyl)sulfanyl-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide.

Molecular Properties

Compound Name3-(4-fluorophenyl)sulfanyl-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide
PubChem CID143036883
Molecular FormulaC17H14F4N2O3S
Molecular Weight402.37 g/mol
Exact Mass402.07
IUPAC Name3-(4-fluorophenyl)sulfanyl-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide
SMILESCC(CSc1ccc(F)cc1)C(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1
InChIInChI=1S/C17H14F4N2O3S/c1-10(9-27-13-5-2-11(18)3-6-13)16(24)22-12-4-7-15(23(25)26)14(8-12)17(19,20)21/h2-8,10H,9H2,1H3,(H,22,24)
InChIKeyGNFQGDSMFOLXHL-UHFFFAOYSA-N
XLogP5.12
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.37
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-fluorophenyl)sulfanyl-2-methylpropanamide
CID 23134401
(2R)-3-bromo-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide
CID 142684017
3-(4-fluorophenyl)sulfanyl-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide
CID 14064775
3-(4-fluorophenyl)sulfanyl-2-methyl-N-[3-(trifluoromethyl)phenyl]propanamide
CID 144981955
(2R)-2-ethoxy-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide
CID 97349753
(2S)-3-(4-fluoroanilino)-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide
CID 10092430
3-(4-chlorophenyl)sulfanyl-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide
CID 14064772
(2S)-3-(4-aminophenyl)sulfanyl-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide
CID 12015619
2-methyl-N-[[4-nitro-3-(trifluoromethyl)phenyl]carbamothioyl]propanamide
CID 154147618
2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]-3-[4-(pentafluoro-λ6-sulfanyl)phenyl]sulfanylpropanamide
CID 155518740
2-[(4-fluorophenoxy)methyl]-3-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide
CID 143142158
(3R)-3-methoxy-N-[4-nitro-3-(trifluoromethyl)phenyl]butanamide
CID 97349755

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)sulfanyl-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide?
The IUPAC name of 3-(4-fluorophenyl)sulfanyl-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide (CID 143036883) is 3-(4-fluorophenyl)sulfanyl-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide.
What is the SMILES notation for 3-(4-fluorophenyl)sulfanyl-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide?
The canonical SMILES for 3-(4-fluorophenyl)sulfanyl-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide is CC(CSc1ccc(F)cc1)C(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1.
What is the InChIKey of 3-(4-fluorophenyl)sulfanyl-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide?
The InChIKey is GNFQGDSMFOLXHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F4N2O3S/c1-10(9-27-13-5-2-11(18)3-6-13)16(24)22-12-4-7-15(23(25)26)14(8-12)17(19,20)21/h2-8,10H,9H2,1H3,(H,22,24).
What are the key properties of 3-(4-fluorophenyl)sulfanyl-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide?
3-(4-fluorophenyl)sulfanyl-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide has a molecular weight of 402.37 g/mol, XLogP of 5.12, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)sulfanyl-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide is sourced from PubChem (CID 143036883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).