2-methyl-N-(4-methylsulfanylphenyl)-3-nitrobenzamide

C15H14N2O3S — CID 42369775

IUPAC2-methyl-N-(4-methylsulfanylphenyl)-3-nitrobenzamide
SMILESCSc1ccc(NC(=O)c2cccc([N+](=O)[O-])c2C)cc1
InChIInChI=1S/C15H14N2O3S/c1-10-13(4-3-5-14(10)17(19)20)15(18)16-11-6-8-12(21-2)9-7-11/h3-9H,1-2H3,(H,16,18)
InChIKeyLLNZJCBKDNMOCD-UHFFFAOYSA-N
MW302.36 g/mol
LogP3.88
Rot. Bonds4

About 2-methyl-N-(4-methylsulfanylphenyl)-3-nitrobenzamide

2-methyl-N-(4-methylsulfanylphenyl)-3-nitrobenzamide (PubChem CID 42369775) has the molecular formula C15H14N2O3S and a molecular weight of 302.36 g/mol. Its IUPAC name is 2-methyl-N-(4-methylsulfanylphenyl)-3-nitrobenzamide.

Molecular Properties

Compound Name2-methyl-N-(4-methylsulfanylphenyl)-3-nitrobenzamide
PubChem CID42369775
Molecular FormulaC15H14N2O3S
Molecular Weight302.36 g/mol
Exact Mass302.07
IUPAC Name2-methyl-N-(4-methylsulfanylphenyl)-3-nitrobenzamide
SMILESCSc1ccc(NC(=O)c2cccc([N+](=O)[O-])c2C)cc1
InChIInChI=1S/C15H14N2O3S/c1-10-13(4-3-5-14(10)17(19)20)15(18)16-11-6-8-12(21-2)9-7-11/h3-9H,1-2H3,(H,16,18)
InChIKeyLLNZJCBKDNMOCD-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

2-methyl-N-(4-methylphenyl)-3-nitrobenzamide
CID 779960
2-methyl-N-(4-methylsulfanylphenyl)-3,5-dinitrobenzamide
CID 42369778
2-methyl-N-[3-[(2-methyl-3-nitrobenzoyl)amino]phenyl]-3-nitrobenzamide
CID 3644824
N-(3,4-dimethylphenyl)-2-methyl-3-nitrobenzamide
CID 5187625
N-[4-(acetylcarbamothioylamino)phenyl]-2-methyl-3-nitrobenzamide
CID 5230071
N-[4-[acetyl(methyl)amino]phenyl]-2-methyl-3-nitrobenzamide
CID 884405
propan-2-yl 4-[(2-methyl-3-nitrobenzoyl)amino]benzoate
CID 17358306
2-methyl-3-nitro-N-(4-pyrrolidin-1-ylphenyl)benzamide
CID 960700
N-[4-[(2R)-butan-2-yl]phenyl]-2-methyl-3-nitrobenzamide
CID 1083362
2-[[4-[(2-methyl-3-nitrobenzoyl)amino]phenyl]methylsulfanyl]acetic acid
CID 17362455
N-(3-chloro-4-methylphenyl)-2-methyl-3-nitrobenzamide
CID 710986
5-hydroxy-N-(4-methylsulfanylphenyl)-2-nitrobenzamide
CID 102740539

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-(4-methylsulfanylphenyl)-3-nitrobenzamide?
The IUPAC name of 2-methyl-N-(4-methylsulfanylphenyl)-3-nitrobenzamide (CID 42369775) is 2-methyl-N-(4-methylsulfanylphenyl)-3-nitrobenzamide.
What is the SMILES notation for 2-methyl-N-(4-methylsulfanylphenyl)-3-nitrobenzamide?
The canonical SMILES for 2-methyl-N-(4-methylsulfanylphenyl)-3-nitrobenzamide is CSc1ccc(NC(=O)c2cccc([N+](=O)[O-])c2C)cc1.
What is the InChIKey of 2-methyl-N-(4-methylsulfanylphenyl)-3-nitrobenzamide?
The InChIKey is LLNZJCBKDNMOCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O3S/c1-10-13(4-3-5-14(10)17(19)20)15(18)16-11-6-8-12(21-2)9-7-11/h3-9H,1-2H3,(H,16,18).
What are the key properties of 2-methyl-N-(4-methylsulfanylphenyl)-3-nitrobenzamide?
2-methyl-N-(4-methylsulfanylphenyl)-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 2-methyl-N-(4-methylsulfanylphenyl)-3-nitrobenzamide is sourced from PubChem (CID 42369775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).