N-(3-methylphenyl)-4-methylsulfanyl-3-nitrobenzamide

C15H14N2O3S — CID 7732929

IUPACN-(3-methylphenyl)-4-methylsulfanyl-3-nitrobenzamide
SMILESCSc1ccc(C(=O)Nc2cccc(C)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C15H14N2O3S/c1-10-4-3-5-12(8-10)16-15(18)11-6-7-14(21-2)13(9-11)17(19)20/h3-9H,1-2H3,(H,16,18)
InChIKeyVGTFCSCWUBAQTP-UHFFFAOYSA-N
MW302.36 g/mol
LogP3.88
Rot. Bonds4

About N-(3-methylphenyl)-4-methylsulfanyl-3-nitrobenzamide

N-(3-methylphenyl)-4-methylsulfanyl-3-nitrobenzamide (PubChem CID 7732929) has the molecular formula C15H14N2O3S and a molecular weight of 302.36 g/mol. Its IUPAC name is N-(3-methylphenyl)-4-methylsulfanyl-3-nitrobenzamide.

Molecular Properties

Compound NameN-(3-methylphenyl)-4-methylsulfanyl-3-nitrobenzamide
PubChem CID7732929
Molecular FormulaC15H14N2O3S
Molecular Weight302.36 g/mol
Exact Mass302.07
IUPAC NameN-(3-methylphenyl)-4-methylsulfanyl-3-nitrobenzamide
SMILESCSc1ccc(C(=O)Nc2cccc(C)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C15H14N2O3S/c1-10-4-3-5-12(8-10)16-15(18)11-6-7-14(21-2)13(9-11)17(19)20/h3-9H,1-2H3,(H,16,18)
InChIKeyVGTFCSCWUBAQTP-UHFFFAOYSA-N
XLogP3.88
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.36
LogP ≤ 53.88
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-(3,5-dimethylphenyl)-4-methylsulfanyl-3-nitrobenzamide
CID 2477356
N-(3-acetylphenyl)-4-methylsulfanyl-3-nitrobenzamide
CID 7770467
4-bromo-N-(3-methylphenyl)-3-nitrobenzamide
CID 8713916
4-(methylamino)-N-(3-methylphenyl)-3-nitrobenzamide
CID 9341535
N-(3-acetamidophenyl)-4-(4-methylphenyl)sulfanyl-3-nitrobenzamide
CID 26584159
N-(4-bromo-2-methylphenyl)-4-methylsulfanyl-3-nitrobenzamide
CID 112790080
4-(2-aminoethylamino)-N-(3-methylphenyl)-3-nitrobenzamide
CID 2947816
N-(2-chloro-4,6-dimethylphenyl)-4-methylsulfanyl-3-nitrobenzamide
CID 26200107
4-(cyclohexylamino)-N-(3-methylphenyl)-3-nitrobenzamide
CID 2948532
4-methyl-N-[2-(3-methylanilino)-2-oxoethyl]-3-nitrobenzamide
CID 24574857
N-(4-bromo-2-fluorophenyl)-4-methylsulfanyl-3-nitrobenzamide
CID 7771079
4-methylsulfanyl-3-nitro-N-(2,3,4-trifluorophenyl)benzamide
CID 7958703

Frequently Asked Questions

What is the IUPAC name of N-(3-methylphenyl)-4-methylsulfanyl-3-nitrobenzamide?
The IUPAC name of N-(3-methylphenyl)-4-methylsulfanyl-3-nitrobenzamide (CID 7732929) is N-(3-methylphenyl)-4-methylsulfanyl-3-nitrobenzamide.
What is the SMILES notation for N-(3-methylphenyl)-4-methylsulfanyl-3-nitrobenzamide?
The canonical SMILES for N-(3-methylphenyl)-4-methylsulfanyl-3-nitrobenzamide is CSc1ccc(C(=O)Nc2cccc(C)c2)cc1[N+](=O)[O-].
What is the InChIKey of N-(3-methylphenyl)-4-methylsulfanyl-3-nitrobenzamide?
The InChIKey is VGTFCSCWUBAQTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O3S/c1-10-4-3-5-12(8-10)16-15(18)11-6-7-14(21-2)13(9-11)17(19)20/h3-9H,1-2H3,(H,16,18).
What are the key properties of N-(3-methylphenyl)-4-methylsulfanyl-3-nitrobenzamide?
N-(3-methylphenyl)-4-methylsulfanyl-3-nitrobenzamide has a molecular weight of 302.36 g/mol, XLogP of 3.88, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylphenyl)-4-methylsulfanyl-3-nitrobenzamide is sourced from PubChem (CID 7732929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).