N-(3,5-dimethylphenyl)-4-methylsulfanyl-3-nitrobenzamide

C16H16N2O3S — CID 2477356

IUPACN-(3,5-dimethylphenyl)-4-methylsulfanyl-3-nitrobenzamide
SMILESCSc1ccc(C(=O)Nc2cc(C)cc(C)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C16H16N2O3S/c1-10-6-11(2)8-13(7-10)17-16(19)12-4-5-15(22-3)14(9-12)18(20)21/h4-9H,1-3H3,(H,17,19)
InChIKeyZSBMSTGLKMJYNI-UHFFFAOYSA-N
MW316.38 g/mol
LogP4.19
Rot. Bonds4

About N-(3,5-dimethylphenyl)-4-methylsulfanyl-3-nitrobenzamide

N-(3,5-dimethylphenyl)-4-methylsulfanyl-3-nitrobenzamide (PubChem CID 2477356) has the molecular formula C16H16N2O3S and a molecular weight of 316.38 g/mol. Its IUPAC name is N-(3,5-dimethylphenyl)-4-methylsulfanyl-3-nitrobenzamide.

Molecular Properties

Compound NameN-(3,5-dimethylphenyl)-4-methylsulfanyl-3-nitrobenzamide
PubChem CID2477356
Molecular FormulaC16H16N2O3S
Molecular Weight316.38 g/mol
Exact Mass316.09
IUPAC NameN-(3,5-dimethylphenyl)-4-methylsulfanyl-3-nitrobenzamide
SMILESCSc1ccc(C(=O)Nc2cc(C)cc(C)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C16H16N2O3S/c1-10-6-11(2)8-13(7-10)17-16(19)12-4-5-15(22-3)14(9-12)18(20)21/h4-9H,1-3H3,(H,17,19)
InChIKeyZSBMSTGLKMJYNI-UHFFFAOYSA-N
XLogP4.19
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.38
LogP ≤ 54.19
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

N-(3-methylphenyl)-4-methylsulfanyl-3-nitrobenzamide
CID 7732929
N-(3,5-dimethylphenyl)-4-methyl-3-nitrobenzamide
CID 779436
N-(3-acetylphenyl)-4-methylsulfanyl-3-nitrobenzamide
CID 7770467
N-(2-chloro-4,6-dimethylphenyl)-4-methylsulfanyl-3-nitrobenzamide
CID 26200107
N-(4-bromo-2-methylphenyl)-4-methylsulfanyl-3-nitrobenzamide
CID 112790080
N-(2,4-dichlorophenyl)-4-methylsulfanyl-3-nitrobenzamide
CID 4849217
N-(3-bromo-5-methylphenyl)-4-fluoro-3-nitrobenzamide
CID 104938562
N-(4-bromo-2-fluorophenyl)-4-methylsulfanyl-3-nitrobenzamide
CID 7771079
4-methylsulfanyl-3-nitro-N-(2,3,4-trifluorophenyl)benzamide
CID 7958703
N-(3,5-dimethylphenyl)-4-nitrobenzamide
CID 2843294
methyl 4-methyl-3-[(4-methylsulfanyl-3-nitrobenzoyl)amino]benzoate
CID 2671105
N-butan-2-yl-4-methylsulfanyl-3-nitrobenzamide
CID 4807871

Frequently Asked Questions

What is the IUPAC name of N-(3,5-dimethylphenyl)-4-methylsulfanyl-3-nitrobenzamide?
The IUPAC name of N-(3,5-dimethylphenyl)-4-methylsulfanyl-3-nitrobenzamide (CID 2477356) is N-(3,5-dimethylphenyl)-4-methylsulfanyl-3-nitrobenzamide.
What is the SMILES notation for N-(3,5-dimethylphenyl)-4-methylsulfanyl-3-nitrobenzamide?
The canonical SMILES for N-(3,5-dimethylphenyl)-4-methylsulfanyl-3-nitrobenzamide is CSc1ccc(C(=O)Nc2cc(C)cc(C)c2)cc1[N+](=O)[O-].
What is the InChIKey of N-(3,5-dimethylphenyl)-4-methylsulfanyl-3-nitrobenzamide?
The InChIKey is ZSBMSTGLKMJYNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O3S/c1-10-6-11(2)8-13(7-10)17-16(19)12-4-5-15(22-3)14(9-12)18(20)21/h4-9H,1-3H3,(H,17,19).
What are the key properties of N-(3,5-dimethylphenyl)-4-methylsulfanyl-3-nitrobenzamide?
N-(3,5-dimethylphenyl)-4-methylsulfanyl-3-nitrobenzamide has a molecular weight of 316.38 g/mol, XLogP of 4.19, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-dimethylphenyl)-4-methylsulfanyl-3-nitrobenzamide is sourced from PubChem (CID 2477356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).