4-methylsulfanyl-3-nitro-N-(2,3,4-trifluorophenyl)benzamide

C14H9F3N2O3S — CID 7958703

IUPAC4-methylsulfanyl-3-nitro-N-(2,3,4-trifluorophenyl)benzamide
SMILESCSc1ccc(C(=O)Nc2ccc(F)c(F)c2F)cc1[N+](=O)[O-]
InChIInChI=1S/C14H9F3N2O3S/c1-23-11-5-2-7(6-10(11)19(21)22)14(20)18-9-4-3-8(15)12(16)13(9)17/h2-6H,1H3,(H,18,20)
InChIKeySQDJGDKPPDXUCT-UHFFFAOYSA-N
MW342.30 g/mol
LogP3.99
Rot. Bonds4

About 4-methylsulfanyl-3-nitro-N-(2,3,4-trifluorophenyl)benzamide

4-methylsulfanyl-3-nitro-N-(2,3,4-trifluorophenyl)benzamide (PubChem CID 7958703) has the molecular formula C14H9F3N2O3S and a molecular weight of 342.30 g/mol. Its IUPAC name is 4-methylsulfanyl-3-nitro-N-(2,3,4-trifluorophenyl)benzamide.

Molecular Properties

Compound Name4-methylsulfanyl-3-nitro-N-(2,3,4-trifluorophenyl)benzamide
PubChem CID7958703
Molecular FormulaC14H9F3N2O3S
Molecular Weight342.30 g/mol
Exact Mass342.03
IUPAC Name4-methylsulfanyl-3-nitro-N-(2,3,4-trifluorophenyl)benzamide
SMILESCSc1ccc(C(=O)Nc2ccc(F)c(F)c2F)cc1[N+](=O)[O-]
InChIInChI=1S/C14H9F3N2O3S/c1-23-11-5-2-7(6-10(11)19(21)22)14(20)18-9-4-3-8(15)12(16)13(9)17/h2-6H,1H3,(H,18,20)
InChIKeySQDJGDKPPDXUCT-UHFFFAOYSA-N
XLogP3.99
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.30
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(2,4-dichlorophenyl)-4-methylsulfanyl-3-nitrobenzamide
CID 4849217
N-(4-bromo-2-fluorophenyl)-4-methylsulfanyl-3-nitrobenzamide
CID 7771079
N-(4-bromo-2-methylphenyl)-4-methylsulfanyl-3-nitrobenzamide
CID 112790080
methyl 4-methyl-3-[(4-methylsulfanyl-3-nitrobenzoyl)amino]benzoate
CID 2671105
N-[5-chloro-2-(propan-2-ylcarbamoyl)phenyl]-4-methylsulfanyl-3-nitrobenzamide
CID 112837543
3,5-dinitro-N-(2,3,4-trifluorophenyl)benzamide
CID 9095279
N-(3,5-dimethylphenyl)-4-methylsulfanyl-3-nitrobenzamide
CID 2477356
N-[2-(difluoromethoxy)phenyl]-4-methylsulfanyl-3-nitrobenzamide
CID 2671084
2,3,4-trifluoro-5-nitro-N-(2,3,4-trifluorophenyl)benzamide
CID 110317109
3-nitro-4-(1,2,4-triazol-1-yl)-N-(2,3,4-trifluorophenyl)benzamide
CID 17405243
N-(3-acetylphenyl)-4-methylsulfanyl-3-nitrobenzamide
CID 7770467
N-(3-methylphenyl)-4-methylsulfanyl-3-nitrobenzamide
CID 7732929

Frequently Asked Questions

What is the IUPAC name of 4-methylsulfanyl-3-nitro-N-(2,3,4-trifluorophenyl)benzamide?
The IUPAC name of 4-methylsulfanyl-3-nitro-N-(2,3,4-trifluorophenyl)benzamide (CID 7958703) is 4-methylsulfanyl-3-nitro-N-(2,3,4-trifluorophenyl)benzamide.
What is the SMILES notation for 4-methylsulfanyl-3-nitro-N-(2,3,4-trifluorophenyl)benzamide?
The canonical SMILES for 4-methylsulfanyl-3-nitro-N-(2,3,4-trifluorophenyl)benzamide is CSc1ccc(C(=O)Nc2ccc(F)c(F)c2F)cc1[N+](=O)[O-].
What is the InChIKey of 4-methylsulfanyl-3-nitro-N-(2,3,4-trifluorophenyl)benzamide?
The InChIKey is SQDJGDKPPDXUCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9F3N2O3S/c1-23-11-5-2-7(6-10(11)19(21)22)14(20)18-9-4-3-8(15)12(16)13(9)17/h2-6H,1H3,(H,18,20).
What are the key properties of 4-methylsulfanyl-3-nitro-N-(2,3,4-trifluorophenyl)benzamide?
4-methylsulfanyl-3-nitro-N-(2,3,4-trifluorophenyl)benzamide has a molecular weight of 342.30 g/mol, XLogP of 3.99, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfanyl-3-nitro-N-(2,3,4-trifluorophenyl)benzamide is sourced from PubChem (CID 7958703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).