2-methylsulfanyl-N-(3-nitrophenyl)benzamide

C14H12N2O3S — CID 1254124

IUPAC2-methylsulfanyl-N-(3-nitrophenyl)benzamide
SMILESCSc1ccccc1C(=O)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C14H12N2O3S/c1-20-13-8-3-2-7-12(13)14(17)15-10-5-4-6-11(9-10)16(18)19/h2-9H,1H3,(H,15,17)
InChIKeyQZJYKQRNIIEFFS-UHFFFAOYSA-N
MW288.33 g/mol
LogP3.57
Rot. Bonds4

About 2-methylsulfanyl-N-(3-nitrophenyl)benzamide

2-methylsulfanyl-N-(3-nitrophenyl)benzamide (PubChem CID 1254124) has the molecular formula C14H12N2O3S and a molecular weight of 288.33 g/mol. Its IUPAC name is 2-methylsulfanyl-N-(3-nitrophenyl)benzamide.

Molecular Properties

Compound Name2-methylsulfanyl-N-(3-nitrophenyl)benzamide
PubChem CID1254124
Molecular FormulaC14H12N2O3S
Molecular Weight288.33 g/mol
Exact Mass288.06
IUPAC Name2-methylsulfanyl-N-(3-nitrophenyl)benzamide
SMILESCSc1ccccc1C(=O)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C14H12N2O3S/c1-20-13-8-3-2-7-12(13)14(17)15-10-5-4-6-11(9-10)16(18)19/h2-9H,1H3,(H,15,17)
InChIKeyQZJYKQRNIIEFFS-UHFFFAOYSA-N
XLogP3.57
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.33
LogP ≤ 53.57
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

Benzamide, N-(3-nitrophenyl)-
CID 78503
4'-Nitrobenzanilide
CID 76930
N-(2-Methyl-5-nitrophenyl)benzamide
CID 269062
N-[2-(methylsulfanyl)phenyl]benzamide
CID 307228
3'-Nitro-2-benzoylacetanilide
CID 292351
N-(4-methyl-3-nitrophenyl)-2-thienylcarboxamide
CID 839302
N-{3-[methyl(methylsulfonyl)amino]phenyl}-3-nitrobenzamide
CID 894008
N-(3-nitrophenyl)-5-propylthiophene-3-carboxamide
CID 1245285
N-(2-methyl-5-nitrophenyl)-2-(methylthio)benzamide
CID 2228893
N-(2-methyl-3-nitrophenyl)-2-(methylthio)benzamide
CID 2242312
N-(2,5-dimethylphenyl)-3,5-dinitrobenzamide
CID 577887
N-(2-Methylsulfanylphenyl)-4-nitro-benzamide
CID 877269

Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-N-(3-nitrophenyl)benzamide?
The IUPAC name of 2-methylsulfanyl-N-(3-nitrophenyl)benzamide (CID 1254124) is 2-methylsulfanyl-N-(3-nitrophenyl)benzamide.
What is the SMILES notation for 2-methylsulfanyl-N-(3-nitrophenyl)benzamide?
The canonical SMILES for 2-methylsulfanyl-N-(3-nitrophenyl)benzamide is CSc1ccccc1C(=O)Nc1cccc([N+](=O)[O-])c1.
What is the InChIKey of 2-methylsulfanyl-N-(3-nitrophenyl)benzamide?
The InChIKey is QZJYKQRNIIEFFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O3S/c1-20-13-8-3-2-7-12(13)14(17)15-10-5-4-6-11(9-10)16(18)19/h2-9H,1H3,(H,15,17).
What are the key properties of 2-methylsulfanyl-N-(3-nitrophenyl)benzamide?
2-methylsulfanyl-N-(3-nitrophenyl)benzamide has a molecular weight of 288.33 g/mol, XLogP of 3.57, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-N-(3-nitrophenyl)benzamide is sourced from PubChem (CID 1254124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).