2-[1-(3-chlorophenyl)imidazol-2-yl]sulfanyl-N-[4-nitro-2-(trifluoromethyl)phenyl]propanamide

C19H14ClF3N4O3S — CID 46811455

IUPAC2-[1-(3-chlorophenyl)imidazol-2-yl]sulfanyl-N-[4-nitro-2-(trifluoromethyl)phenyl]propanamide
SMILESCC(Sc1nccn1-c1cccc(Cl)c1)C(=O)Nc1ccc([N+](=O)[O-])cc1C(F)(F)F
InChIInChI=1S/C19H14ClF3N4O3S/c1-11(31-18-24-7-8-26(18)13-4-2-3-12(20)9-13)17(28)25-16-6-5-14(27(29)30)10-15(16)19(21,22)23/h2-11H,1H3,(H,25,28)
InChIKeyNELAVFNNTIKPMX-UHFFFAOYSA-N
MW470.86 g/mol
LogP5.57
Rot. Bonds6

About 2-[1-(3-chlorophenyl)imidazol-2-yl]sulfanyl-N-[4-nitro-2-(trifluoromethyl)phenyl]propanamide

2-[1-(3-chlorophenyl)imidazol-2-yl]sulfanyl-N-[4-nitro-2-(trifluoromethyl)phenyl]propanamide (PubChem CID 46811455) has the molecular formula C19H14ClF3N4O3S and a molecular weight of 470.86 g/mol. Its IUPAC name is 2-[1-(3-chlorophenyl)imidazol-2-yl]sulfanyl-N-[4-nitro-2-(trifluoromethyl)phenyl]propanamide.

Molecular Properties

Compound Name2-[1-(3-chlorophenyl)imidazol-2-yl]sulfanyl-N-[4-nitro-2-(trifluoromethyl)phenyl]propanamide
PubChem CID46811455
Molecular FormulaC19H14ClF3N4O3S
Molecular Weight470.86 g/mol
Exact Mass470.04
IUPAC Name2-[1-(3-chlorophenyl)imidazol-2-yl]sulfanyl-N-[4-nitro-2-(trifluoromethyl)phenyl]propanamide
SMILESCC(Sc1nccn1-c1cccc(Cl)c1)C(=O)Nc1ccc([N+](=O)[O-])cc1C(F)(F)F
InChIInChI=1S/C19H14ClF3N4O3S/c1-11(31-18-24-7-8-26(18)13-4-2-3-12(20)9-13)17(28)25-16-6-5-14(27(29)30)10-15(16)19(21,22)23/h2-11H,1H3,(H,25,28)
InChIKeyNELAVFNNTIKPMX-UHFFFAOYSA-N
XLogP5.57
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.86
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[1-(3-chlorophenyl)imidazol-2-yl]sulfanyl-N-[4-nitro-2-(trifluoromethyl)phenyl]propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanyl-N-[4-nitro-2-(trifluoromethyl)phenyl]propanamide
CID 46813222
(2S)-2-[1-(3-chlorophenyl)imidazol-2-yl]sulfanyl-N-(2-fluorophenyl)propanamide
CID 25390555
(2S)-2-(1-methyltetrazol-5-yl)sulfanyl-N-[4-nitro-2-(trifluoromethyl)phenyl]propanamide
CID 8021952
(2R)-N-[4-chloro-2-(trifluoromethyl)phenyl]-2-(1-methylimidazol-2-yl)sulfanylpropanamide
CID 40665594
(2R)-N-(2-chloro-4-nitrophenyl)-2-(1-propan-2-ylimidazol-2-yl)sulfanylpropanamide
CID 40795462
2-[1-(3-chlorophenyl)imidazol-2-yl]sulfanyl-N-(2-methoxy-5-methylphenyl)propanamide
CID 43015285
N-(2-chloro-4-fluorophenyl)-2-[1-(3-methylphenyl)imidazol-2-yl]sulfanylpropanamide
CID 43024379
(2R)-N-[4-nitro-2-(trifluoromethyl)phenyl]-2-quinazolin-4-ylsulfanylpropanamide
CID 41136768
(2R)-2-chloro-N-[4-nitro-2-(trifluoromethyl)phenyl]propanamide
CID 7063301
2-[1-(3-chlorophenyl)imidazol-2-yl]sulfanyl-N-cyclopentylpropanamide
CID 46811464
(2S)-N-(2-chloro-4-nitrophenyl)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 9117422
N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[[5-methyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 46624543

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-chlorophenyl)imidazol-2-yl]sulfanyl-N-[4-nitro-2-(trifluoromethyl)phenyl]propanamide?
The IUPAC name of 2-[1-(3-chlorophenyl)imidazol-2-yl]sulfanyl-N-[4-nitro-2-(trifluoromethyl)phenyl]propanamide (CID 46811455) is 2-[1-(3-chlorophenyl)imidazol-2-yl]sulfanyl-N-[4-nitro-2-(trifluoromethyl)phenyl]propanamide.
What is the SMILES notation for 2-[1-(3-chlorophenyl)imidazol-2-yl]sulfanyl-N-[4-nitro-2-(trifluoromethyl)phenyl]propanamide?
The canonical SMILES for 2-[1-(3-chlorophenyl)imidazol-2-yl]sulfanyl-N-[4-nitro-2-(trifluoromethyl)phenyl]propanamide is CC(Sc1nccn1-c1cccc(Cl)c1)C(=O)Nc1ccc([N+](=O)[O-])cc1C(F)(F)F.
What is the InChIKey of 2-[1-(3-chlorophenyl)imidazol-2-yl]sulfanyl-N-[4-nitro-2-(trifluoromethyl)phenyl]propanamide?
The InChIKey is NELAVFNNTIKPMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClF3N4O3S/c1-11(31-18-24-7-8-26(18)13-4-2-3-12(20)9-13)17(28)25-16-6-5-14(27(29)30)10-15(16)19(21,22)23/h2-11H,1H3,(H,25,28).
What are the key properties of 2-[1-(3-chlorophenyl)imidazol-2-yl]sulfanyl-N-[4-nitro-2-(trifluoromethyl)phenyl]propanamide?
2-[1-(3-chlorophenyl)imidazol-2-yl]sulfanyl-N-[4-nitro-2-(trifluoromethyl)phenyl]propanamide has a molecular weight of 470.86 g/mol, XLogP of 5.57, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-chlorophenyl)imidazol-2-yl]sulfanyl-N-[4-nitro-2-(trifluoromethyl)phenyl]propanamide is sourced from PubChem (CID 46811455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).