3-(2,4-difluorophenyl)sulfanyl-N-methyl-4-nitrobenzamide

C14H10F2N2O3S — CID 10471482

IUPAC3-(2,4-difluorophenyl)sulfanyl-N-methyl-4-nitrobenzamide
SMILESCNC(=O)c1ccc([N+](=O)[O-])c(Sc2ccc(F)cc2F)c1
InChIInChI=1S/C14H10F2N2O3S/c1-17-14(19)8-2-4-11(18(20)21)13(6-8)22-12-5-3-9(15)7-10(12)16/h2-7H,1H3,(H,17,19)
InChIKeyJEJAPBIZMVLOAS-UHFFFAOYSA-N
MW324.31 g/mol
LogP3.38
Rot. Bonds4

About 3-(2,4-difluorophenyl)sulfanyl-N-methyl-4-nitrobenzamide

3-(2,4-difluorophenyl)sulfanyl-N-methyl-4-nitrobenzamide (PubChem CID 10471482) has the molecular formula C14H10F2N2O3S and a molecular weight of 324.31 g/mol. Its IUPAC name is 3-(2,4-difluorophenyl)sulfanyl-N-methyl-4-nitrobenzamide.

Molecular Properties

Compound Name3-(2,4-difluorophenyl)sulfanyl-N-methyl-4-nitrobenzamide
PubChem CID10471482
Molecular FormulaC14H10F2N2O3S
Molecular Weight324.31 g/mol
Exact Mass324.04
IUPAC Name3-(2,4-difluorophenyl)sulfanyl-N-methyl-4-nitrobenzamide
SMILESCNC(=O)c1ccc([N+](=O)[O-])c(Sc2ccc(F)cc2F)c1
InChIInChI=1S/C14H10F2N2O3S/c1-17-14(19)8-2-4-11(18(20)21)13(6-8)22-12-5-3-9(15)7-10(12)16/h2-7H,1H3,(H,17,19)
InChIKeyJEJAPBIZMVLOAS-UHFFFAOYSA-N
XLogP3.38
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.31
LogP ≤ 53.38
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-fluoro-N-methyl-4-methylsulfanylbenzamide
CID 149067923
3-(2,5-difluorophenyl)sulfanyl-4-nitrobenzonitrile
CID 133478494
methyl 2-(5-fluoro-2-nitrophenyl)sulfanylbenzoate
CID 174909125
2-(5-fluoro-2-nitrophenyl)sulfanylphenol
CID 62375935
4-(4-cyano-2-fluorophenoxy)-N-methyl-3-nitrobenzamide
CID 133376887
4-(4-fluorophenyl)sulfanyl-N',N'-dimethyl-3-nitrobenzohydrazide
CID 9164013
N-(2-hydroxy-2-methylpropyl)-3-methylsulfanyl-4-nitrobenzamide
CID 134507911
4-(2,4-difluorophenyl)sulfanyl-3-methylbenzoic acid
CID 63513166
4-amino-N-[(1R)-1-(2,4-difluorophenyl)ethyl]-3-nitrobenzamide
CID 27797309
N-(3-ethylpentan-3-yl)-3-fluoro-4-nitrobenzamide
CID 65038833
N-methyl-4-(methylsulfanylmethyl)-3-nitrobenzamide
CID 58667772
3-[(2-amino-3-hydroxybutyl)amino]-N-methyl-4-nitrobenzamide
CID 82989015

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-difluorophenyl)sulfanyl-N-methyl-4-nitrobenzamide?
The IUPAC name of 3-(2,4-difluorophenyl)sulfanyl-N-methyl-4-nitrobenzamide (CID 10471482) is 3-(2,4-difluorophenyl)sulfanyl-N-methyl-4-nitrobenzamide.
What is the SMILES notation for 3-(2,4-difluorophenyl)sulfanyl-N-methyl-4-nitrobenzamide?
The canonical SMILES for 3-(2,4-difluorophenyl)sulfanyl-N-methyl-4-nitrobenzamide is CNC(=O)c1ccc([N+](=O)[O-])c(Sc2ccc(F)cc2F)c1.
What is the InChIKey of 3-(2,4-difluorophenyl)sulfanyl-N-methyl-4-nitrobenzamide?
The InChIKey is JEJAPBIZMVLOAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F2N2O3S/c1-17-14(19)8-2-4-11(18(20)21)13(6-8)22-12-5-3-9(15)7-10(12)16/h2-7H,1H3,(H,17,19).
What are the key properties of 3-(2,4-difluorophenyl)sulfanyl-N-methyl-4-nitrobenzamide?
3-(2,4-difluorophenyl)sulfanyl-N-methyl-4-nitrobenzamide has a molecular weight of 324.31 g/mol, XLogP of 3.38, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-difluorophenyl)sulfanyl-N-methyl-4-nitrobenzamide is sourced from PubChem (CID 10471482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).