N-(2,3-dimethylphenyl)-5-methylsulfanyl-2-nitrobenzamide

C16H16N2O3S — CID 27872989

IUPACN-(2,3-dimethylphenyl)-5-methylsulfanyl-2-nitrobenzamide
SMILESCSc1ccc([N+](=O)[O-])c(C(=O)Nc2cccc(C)c2C)c1
InChIInChI=1S/C16H16N2O3S/c1-10-5-4-6-14(11(10)2)17-16(19)13-9-12(22-3)7-8-15(13)18(20)21/h4-9H,1-3H3,(H,17,19)
InChIKeyNQLRUSYCENKCHE-UHFFFAOYSA-N
MW316.38 g/mol
LogP4.19
Rot. Bonds4

About N-(2,3-dimethylphenyl)-5-methylsulfanyl-2-nitrobenzamide

N-(2,3-dimethylphenyl)-5-methylsulfanyl-2-nitrobenzamide (PubChem CID 27872989) has the molecular formula C16H16N2O3S and a molecular weight of 316.38 g/mol. Its IUPAC name is N-(2,3-dimethylphenyl)-5-methylsulfanyl-2-nitrobenzamide.

Molecular Properties

Compound NameN-(2,3-dimethylphenyl)-5-methylsulfanyl-2-nitrobenzamide
PubChem CID27872989
Molecular FormulaC16H16N2O3S
Molecular Weight316.38 g/mol
Exact Mass316.09
IUPAC NameN-(2,3-dimethylphenyl)-5-methylsulfanyl-2-nitrobenzamide
SMILESCSc1ccc([N+](=O)[O-])c(C(=O)Nc2cccc(C)c2C)c1
InChIInChI=1S/C16H16N2O3S/c1-10-5-4-6-14(11(10)2)17-16(19)13-9-12(22-3)7-8-15(13)18(20)21/h4-9H,1-3H3,(H,17,19)
InChIKeyNQLRUSYCENKCHE-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-(2,3-dimethylphenyl)-5-hydroxy-2-nitrobenzamide
CID 102740891
N-(2-ethylphenyl)-5-methylsulfanyl-2-nitrobenzamide
CID 27895530
N-(4-iodo-2-methylphenyl)-5-methylsulfanyl-2-nitrobenzamide
CID 55450476
N-(3-chloro-2-methoxyphenyl)-5-methylsulfanyl-2-nitrobenzamide
CID 86840386
N-[2-[(4-chlorophenyl)carbamoyl]phenyl]-5-methylsulfanyl-2-nitrobenzamide
CID 55466112
N-methyl-5-methylsulfanyl-2-nitrobenzamide
CID 47128313
5-methylsulfanyl-2-nitrobenzohydrazide
CID 43091236
N-(3-cyanophenyl)-5-methylsulfanyl-2-nitrobenzamide
CID 27872899
5-chloro-N-(2-methylphenyl)-2-nitrobenzamide
CID 2599162
2,4,5-trimethyl-N-(2-methyl-3-nitrophenyl)benzamide
CID 100709194
N-(3-chloro-4-fluorophenyl)-5-methylsulfanyl-2-nitrobenzamide
CID 27896493
5-methylsulfanyl-2-nitrobenzamide
CID 43091237

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dimethylphenyl)-5-methylsulfanyl-2-nitrobenzamide?
The IUPAC name of N-(2,3-dimethylphenyl)-5-methylsulfanyl-2-nitrobenzamide (CID 27872989) is N-(2,3-dimethylphenyl)-5-methylsulfanyl-2-nitrobenzamide.
What is the SMILES notation for N-(2,3-dimethylphenyl)-5-methylsulfanyl-2-nitrobenzamide?
The canonical SMILES for N-(2,3-dimethylphenyl)-5-methylsulfanyl-2-nitrobenzamide is CSc1ccc([N+](=O)[O-])c(C(=O)Nc2cccc(C)c2C)c1.
What is the InChIKey of N-(2,3-dimethylphenyl)-5-methylsulfanyl-2-nitrobenzamide?
The InChIKey is NQLRUSYCENKCHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O3S/c1-10-5-4-6-14(11(10)2)17-16(19)13-9-12(22-3)7-8-15(13)18(20)21/h4-9H,1-3H3,(H,17,19).
What are the key properties of N-(2,3-dimethylphenyl)-5-methylsulfanyl-2-nitrobenzamide?
N-(2,3-dimethylphenyl)-5-methylsulfanyl-2-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-(2,3-dimethylphenyl)-5-methylsulfanyl-2-nitrobenzamide is sourced from PubChem (CID 27872989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).