2-methyl-N-(4-methylsulfanylphenyl)-3,5-dinitrobenzamide

C15H13N3O5S — CID 42369778

IUPAC2-methyl-N-(4-methylsulfanylphenyl)-3,5-dinitrobenzamide
SMILESCSc1ccc(NC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2C)cc1
InChIInChI=1S/C15H13N3O5S/c1-9-13(7-11(17(20)21)8-14(9)18(22)23)15(19)16-10-3-5-12(24-2)6-4-10/h3-8H,1-2H3,(H,16,19)
InChIKeyFMNRYGCVFUSQRA-UHFFFAOYSA-N
MW347.35 g/mol
LogP3.79
Rot. Bonds5

About 2-methyl-N-(4-methylsulfanylphenyl)-3,5-dinitrobenzamide

2-methyl-N-(4-methylsulfanylphenyl)-3,5-dinitrobenzamide (PubChem CID 42369778) has the molecular formula C15H13N3O5S and a molecular weight of 347.35 g/mol. Its IUPAC name is 2-methyl-N-(4-methylsulfanylphenyl)-3,5-dinitrobenzamide.

Molecular Properties

Compound Name2-methyl-N-(4-methylsulfanylphenyl)-3,5-dinitrobenzamide
PubChem CID42369778
Molecular FormulaC15H13N3O5S
Molecular Weight347.35 g/mol
Exact Mass347.06
IUPAC Name2-methyl-N-(4-methylsulfanylphenyl)-3,5-dinitrobenzamide
SMILESCSc1ccc(NC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2C)cc1
InChIInChI=1S/C15H13N3O5S/c1-9-13(7-11(17(20)21)8-14(9)18(22)23)15(19)16-10-3-5-12(24-2)6-4-10/h3-8H,1-2H3,(H,16,19)
InChIKeyFMNRYGCVFUSQRA-UHFFFAOYSA-N
XLogP3.79
TPSA115.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.35
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(3,4-dimethylphenyl)-2-methyl-3,5-dinitrobenzamide
CID 4630159
2-methyl-N-(4-methylsulfanylphenyl)-3-nitrobenzamide
CID 42369775
N-(4-bromo-3-chlorophenyl)-2-methyl-3,5-dinitrobenzamide
CID 17256775
5-hydroxy-N-(4-methylsulfanylphenyl)-2-nitrobenzamide
CID 102740539
2-[(4-methylphenyl)carbamoyl]-4,6-dinitrophenolate
CID 7038048
methyl 3-[(4-methylsulfanylphenyl)carbamoyl]-5-nitrobenzoate
CID 42369712
2-methyl-3,5-dinitro-N-trimethylsilylbenzamide
CID 91697364
N-(2-bromophenyl)-2-methyl-3,5-dinitrobenzamide
CID 3296693
2-methyl-3,5-dinitro-N-[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]benzamide
CID 4184801
2-chloro-N-(3-chloro-4-methylphenyl)-3,5-dinitrobenzamide
CID 4633443
2-fluoro-N-(4-methylphenyl)-5-nitrobenzamide
CID 43377467
2-methyl-N-(4-methylphenyl)-3-nitrobenzamide
CID 779960

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-(4-methylsulfanylphenyl)-3,5-dinitrobenzamide?
The IUPAC name of 2-methyl-N-(4-methylsulfanylphenyl)-3,5-dinitrobenzamide (CID 42369778) is 2-methyl-N-(4-methylsulfanylphenyl)-3,5-dinitrobenzamide.
What is the SMILES notation for 2-methyl-N-(4-methylsulfanylphenyl)-3,5-dinitrobenzamide?
The canonical SMILES for 2-methyl-N-(4-methylsulfanylphenyl)-3,5-dinitrobenzamide is CSc1ccc(NC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2C)cc1.
What is the InChIKey of 2-methyl-N-(4-methylsulfanylphenyl)-3,5-dinitrobenzamide?
The InChIKey is FMNRYGCVFUSQRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O5S/c1-9-13(7-11(17(20)21)8-14(9)18(22)23)15(19)16-10-3-5-12(24-2)6-4-10/h3-8H,1-2H3,(H,16,19).
What are the key properties of 2-methyl-N-(4-methylsulfanylphenyl)-3,5-dinitrobenzamide?
2-methyl-N-(4-methylsulfanylphenyl)-3,5-dinitrobenzamide has a molecular weight of 347.35 g/mol, XLogP of 3.79, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-(4-methylsulfanylphenyl)-3,5-dinitrobenzamide is sourced from PubChem (CID 42369778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).