3-methyl-4-nitro-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]benzamide

C16H13F3N2O3S — CID 16962409

IUPAC3-methyl-4-nitro-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]benzamide
SMILESCc1cc(C(=O)Nc2ccccc2SCC(F)(F)F)ccc1[N+](=O)[O-]
InChIInChI=1S/C16H13F3N2O3S/c1-10-8-11(6-7-13(10)21(23)24)15(22)20-12-4-2-3-5-14(12)25-9-16(17,18)19/h2-8H,9H2,1H3,(H,20,22)
InChIKeySZAYBLVXSMVVJP-UHFFFAOYSA-N
MW370.35 g/mol
LogP4.81
Rot. Bonds5

About 3-methyl-4-nitro-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]benzamide

3-methyl-4-nitro-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]benzamide (PubChem CID 16962409) has the molecular formula C16H13F3N2O3S and a molecular weight of 370.35 g/mol. Its IUPAC name is 3-methyl-4-nitro-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]benzamide.

Molecular Properties

Compound Name3-methyl-4-nitro-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]benzamide
PubChem CID16962409
Molecular FormulaC16H13F3N2O3S
Molecular Weight370.35 g/mol
Exact Mass370.06
IUPAC Name3-methyl-4-nitro-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]benzamide
SMILESCc1cc(C(=O)Nc2ccccc2SCC(F)(F)F)ccc1[N+](=O)[O-]
InChIInChI=1S/C16H13F3N2O3S/c1-10-8-11(6-7-13(10)21(23)24)15(22)20-12-4-2-3-5-14(12)25-9-16(17,18)19/h2-8H,9H2,1H3,(H,20,22)
InChIKeySZAYBLVXSMVVJP-UHFFFAOYSA-N
XLogP4.81
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 ≤ 54.81
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

3-methyl-4-nitro-N-[2-(trifluoromethoxy)phenyl]benzamide
CID 16960800
4-chloro-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]benzamide
CID 16623224
N-[2-(tert-butylcarbamoyl)phenyl]-3-methyl-4-nitrobenzamide
CID 17256604
3-methyl-4-nitro-N-[2-(propan-2-ylcarbamoyl)phenyl]benzamide
CID 1251637
4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]benzamide
CID 46555064
4-chloro-N-(2-ethylsulfanylphenyl)-3-nitrobenzamide
CID 92685298
3-methyl-4-nitro-N-[2-(propylcarbamoyl)phenyl]benzamide
CID 8750889
N'-[2-(2-fluorophenyl)sulfanylacetyl]-3-methyl-4-nitrobenzohydrazide
CID 7969929
N-[2-(3-fluorophenoxy)phenyl]-3-methyl-4-nitrobenzamide
CID 52725278
N-[4-chloro-2-(trifluoromethyl)phenyl]-3-methyl-4-nitrobenzamide
CID 4512622
5-[(3-fluorobenzoyl)amino]-3-methyl-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]thiophene-2-carboxamide
CID 55871880
4-methyl-3-[(3-methyl-4-nitrobenzoyl)amino]benzoate
CID 7365047

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-nitro-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]benzamide?
The IUPAC name of 3-methyl-4-nitro-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]benzamide (CID 16962409) is 3-methyl-4-nitro-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]benzamide.
What is the SMILES notation for 3-methyl-4-nitro-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]benzamide?
The canonical SMILES for 3-methyl-4-nitro-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]benzamide is Cc1cc(C(=O)Nc2ccccc2SCC(F)(F)F)ccc1[N+](=O)[O-].
What is the InChIKey of 3-methyl-4-nitro-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]benzamide?
The InChIKey is SZAYBLVXSMVVJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F3N2O3S/c1-10-8-11(6-7-13(10)21(23)24)15(22)20-12-4-2-3-5-14(12)25-9-16(17,18)19/h2-8H,9H2,1H3,(H,20,22).
What are the key properties of 3-methyl-4-nitro-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]benzamide?
3-methyl-4-nitro-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]benzamide has a molecular weight of 370.35 g/mol, XLogP of 4.81, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-nitro-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]benzamide is sourced from PubChem (CID 16962409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).