N-(3-cyanophenyl)-5-methylsulfanyl-2-nitrobenzamide

C15H11N3O3S — CID 27872899

IUPACN-(3-cyanophenyl)-5-methylsulfanyl-2-nitrobenzamide
SMILESCSc1ccc([N+](=O)[O-])c(C(=O)Nc2cccc(C#N)c2)c1
InChIInChI=1S/C15H11N3O3S/c1-22-12-5-6-14(18(20)21)13(8-12)15(19)17-11-4-2-3-10(7-11)9-16/h2-8H,1H3,(H,17,19)
InChIKeyZEABOTKDRXLWIW-UHFFFAOYSA-N
MW313.34 g/mol
LogP3.44
Rot. Bonds4

About N-(3-cyanophenyl)-5-methylsulfanyl-2-nitrobenzamide

N-(3-cyanophenyl)-5-methylsulfanyl-2-nitrobenzamide (PubChem CID 27872899) has the molecular formula C15H11N3O3S and a molecular weight of 313.34 g/mol. Its IUPAC name is N-(3-cyanophenyl)-5-methylsulfanyl-2-nitrobenzamide.

Molecular Properties

Compound NameN-(3-cyanophenyl)-5-methylsulfanyl-2-nitrobenzamide
PubChem CID27872899
Molecular FormulaC15H11N3O3S
Molecular Weight313.34 g/mol
Exact Mass313.05
IUPAC NameN-(3-cyanophenyl)-5-methylsulfanyl-2-nitrobenzamide
SMILESCSc1ccc([N+](=O)[O-])c(C(=O)Nc2cccc(C#N)c2)c1
InChIInChI=1S/C15H11N3O3S/c1-22-12-5-6-14(18(20)21)13(8-12)15(19)17-11-4-2-3-10(7-11)9-16/h2-8H,1H3,(H,17,19)
InChIKeyZEABOTKDRXLWIW-UHFFFAOYSA-N
XLogP3.44
TPSA96.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.34
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

N-(3-cyanophenyl)-5-methyl-2-nitrobenzamide
CID 65461418
N-(3-cyanophenyl)-5-hydroxy-2-nitrobenzamide
CID 102740776
N-(3-chloro-4-fluorophenyl)-5-methylsulfanyl-2-nitrobenzamide
CID 27896493
5-methylsulfanyl-2-nitro-N-[3-(tetrazol-1-yl)phenyl]benzamide
CID 34551806
N-methyl-5-methylsulfanyl-2-nitrobenzamide
CID 47128313
N-(2,3-dimethylphenyl)-5-methylsulfanyl-2-nitrobenzamide
CID 27872989
5-methylsulfanyl-2-nitrobenzohydrazide
CID 43091236
5-hydroxy-N-(4-methylsulfanylphenyl)-2-nitrobenzamide
CID 102740539
N-(3-ethynylphenyl)-5-hydroxy-2-nitrobenzamide
CID 102740276
N-[2-[(4-chlorophenyl)carbamoyl]phenyl]-5-methylsulfanyl-2-nitrobenzamide
CID 55466112
N-(2-ethylphenyl)-5-methylsulfanyl-2-nitrobenzamide
CID 27895530
4-cyano-2-fluoro-N-(3-methyl-4-nitrophenyl)benzamide
CID 2989901

Frequently Asked Questions

What is the IUPAC name of N-(3-cyanophenyl)-5-methylsulfanyl-2-nitrobenzamide?
The IUPAC name of N-(3-cyanophenyl)-5-methylsulfanyl-2-nitrobenzamide (CID 27872899) is N-(3-cyanophenyl)-5-methylsulfanyl-2-nitrobenzamide.
What is the SMILES notation for N-(3-cyanophenyl)-5-methylsulfanyl-2-nitrobenzamide?
The canonical SMILES for N-(3-cyanophenyl)-5-methylsulfanyl-2-nitrobenzamide is CSc1ccc([N+](=O)[O-])c(C(=O)Nc2cccc(C#N)c2)c1.
What is the InChIKey of N-(3-cyanophenyl)-5-methylsulfanyl-2-nitrobenzamide?
The InChIKey is ZEABOTKDRXLWIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11N3O3S/c1-22-12-5-6-14(18(20)21)13(8-12)15(19)17-11-4-2-3-10(7-11)9-16/h2-8H,1H3,(H,17,19).
What are the key properties of N-(3-cyanophenyl)-5-methylsulfanyl-2-nitrobenzamide?
N-(3-cyanophenyl)-5-methylsulfanyl-2-nitrobenzamide has a molecular weight of 313.34 g/mol, XLogP of 3.44, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyanophenyl)-5-methylsulfanyl-2-nitrobenzamide is sourced from PubChem (CID 27872899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).