5-methylsulfanyl-2-nitro-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide

C16H13F3N2O3S — CID 27052978

IUPAC5-methylsulfanyl-2-nitro-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide
SMILESCSc1ccc([N+](=O)[O-])c(C(=O)NCc2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C16H13F3N2O3S/c1-25-12-6-7-14(21(23)24)13(8-12)15(22)20-9-10-2-4-11(5-3-10)16(17,18)19/h2-8H,9H2,1H3,(H,20,22)
InChIKeyZXOWUCJCYDBEGO-UHFFFAOYSA-N
MW370.35 g/mol
LogP4.27
Rot. Bonds5

About 5-methylsulfanyl-2-nitro-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide

5-methylsulfanyl-2-nitro-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide (PubChem CID 27052978) has the molecular formula C16H13F3N2O3S and a molecular weight of 370.35 g/mol. Its IUPAC name is 5-methylsulfanyl-2-nitro-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide.

Molecular Properties

Compound Name5-methylsulfanyl-2-nitro-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide
PubChem CID27052978
Molecular FormulaC16H13F3N2O3S
Molecular Weight370.35 g/mol
Exact Mass370.06
IUPAC Name5-methylsulfanyl-2-nitro-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide
SMILESCSc1ccc([N+](=O)[O-])c(C(=O)NCc2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C16H13F3N2O3S/c1-25-12-6-7-14(21(23)24)13(8-12)15(22)20-9-10-2-4-11(5-3-10)16(17,18)19/h2-8H,9H2,1H3,(H,20,22)
InChIKeyZXOWUCJCYDBEGO-UHFFFAOYSA-N
XLogP4.27
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.35
LogP ≤ 54.27
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

2-nitro-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide
CID 27052911
N-[(6-methoxy-3-pyridinyl)methyl]-5-methylsulfanyl-2-nitrobenzamide
CID 51306207
N-methyl-5-methylsulfanyl-2-nitrobenzamide
CID 47128313
methyl 2-[(5-methylsulfanyl-2-nitrobenzoyl)amino]acetate
CID 27682547
5-methylsulfanyl-2-nitrobenzohydrazide
CID 43091236
5-methylsulfanyl-2-nitro-N-[3-(2,2,2-trifluoroethoxy)propyl]benzamide
CID 86929022
N-[(5-bromo-2-fluorophenyl)methyl]-5-methylsulfanyl-2-nitrobenzamide
CID 55595272
5-methylsulfanyl-2-nitro-N-[(3-phenylmethoxyphenyl)methyl]benzamide
CID 55847174
N-[[2-(methoxymethyl)phenyl]methyl]-5-methylsulfanyl-2-nitrobenzamide
CID 32604919
2-fluoro-N-[(4-methylsulfanylphenyl)methyl]-5-nitrobenzamide
CID 22467430
5-methylsulfanyl-2-nitro-N-[2-oxo-2-(propylamino)ethyl]benzamide
CID 35353392
5-methylsulfanyl-2-nitro-N-[3-oxo-3-(propylamino)propyl]benzamide
CID 55953445

Frequently Asked Questions

What is the IUPAC name of 5-methylsulfanyl-2-nitro-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide?
The IUPAC name of 5-methylsulfanyl-2-nitro-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide (CID 27052978) is 5-methylsulfanyl-2-nitro-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide.
What is the SMILES notation for 5-methylsulfanyl-2-nitro-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide?
The canonical SMILES for 5-methylsulfanyl-2-nitro-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide is CSc1ccc([N+](=O)[O-])c(C(=O)NCc2ccc(C(F)(F)F)cc2)c1.
What is the InChIKey of 5-methylsulfanyl-2-nitro-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide?
The InChIKey is ZXOWUCJCYDBEGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F3N2O3S/c1-25-12-6-7-14(21(23)24)13(8-12)15(22)20-9-10-2-4-11(5-3-10)16(17,18)19/h2-8H,9H2,1H3,(H,20,22).
What are the key properties of 5-methylsulfanyl-2-nitro-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide?
5-methylsulfanyl-2-nitro-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide has a molecular weight of 370.35 g/mol, XLogP of 4.27, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methylsulfanyl-2-nitro-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide is sourced from PubChem (CID 27052978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).