N-(2-chloro-4,6-dimethylphenyl)-4-methylsulfanyl-3-nitrobenzamide

C16H15ClN2O3S — CID 26200107

IUPACN-(2-chloro-4,6-dimethylphenyl)-4-methylsulfanyl-3-nitrobenzamide
SMILESCSc1ccc(C(=O)Nc2c(C)cc(C)cc2Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C16H15ClN2O3S/c1-9-6-10(2)15(12(17)7-9)18-16(20)11-4-5-14(23-3)13(8-11)19(21)22/h4-8H,1-3H3,(H,18,20)
InChIKeyPJFFHTDLNMMDET-UHFFFAOYSA-N
MW350.83 g/mol
LogP4.84
Rot. Bonds4

About N-(2-chloro-4,6-dimethylphenyl)-4-methylsulfanyl-3-nitrobenzamide

N-(2-chloro-4,6-dimethylphenyl)-4-methylsulfanyl-3-nitrobenzamide (PubChem CID 26200107) has the molecular formula C16H15ClN2O3S and a molecular weight of 350.83 g/mol. Its IUPAC name is N-(2-chloro-4,6-dimethylphenyl)-4-methylsulfanyl-3-nitrobenzamide.

Molecular Properties

Compound NameN-(2-chloro-4,6-dimethylphenyl)-4-methylsulfanyl-3-nitrobenzamide
PubChem CID26200107
Molecular FormulaC16H15ClN2O3S
Molecular Weight350.83 g/mol
Exact Mass350.05
IUPAC NameN-(2-chloro-4,6-dimethylphenyl)-4-methylsulfanyl-3-nitrobenzamide
SMILESCSc1ccc(C(=O)Nc2c(C)cc(C)cc2Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C16H15ClN2O3S/c1-9-6-10(2)15(12(17)7-9)18-16(20)11-4-5-14(23-3)13(8-11)19(21)22/h4-8H,1-3H3,(H,18,20)
InChIKeyPJFFHTDLNMMDET-UHFFFAOYSA-N
XLogP4.84
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.83
LogP ≤ 54.84
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-(2-chloro-4,6-dimethylphenyl)-4-nitrobenzamide
CID 2673711
N-(2,4-dichlorophenyl)-4-methylsulfanyl-3-nitrobenzamide
CID 4849217
N-(4-bromo-2-methylphenyl)-4-methylsulfanyl-3-nitrobenzamide
CID 112790080
N-(3-methylphenyl)-4-methylsulfanyl-3-nitrobenzamide
CID 7732929
methyl 4-methyl-3-[(4-methylsulfanyl-3-nitrobenzoyl)amino]benzoate
CID 2671105
N-(2-chloro-6-methylphenyl)-4-methyl-3-nitrobenzamide
CID 711319
4-N-tert-butyl-1-N-(2-chloro-4,6-dimethylphenyl)benzene-1,4-dicarboxamide
CID 109048521
N-(4-bromo-2-fluorophenyl)-4-methylsulfanyl-3-nitrobenzamide
CID 7771079
N-(3-acetylphenyl)-4-methylsulfanyl-3-nitrobenzamide
CID 7770467
4-methylsulfanyl-3-nitro-N-(2,3,4-trifluorophenyl)benzamide
CID 7958703
N-(2-chloro-4,6-dimethylphenyl)naphthalene-2-carboxamide
CID 7749916

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-4,6-dimethylphenyl)-4-methylsulfanyl-3-nitrobenzamide?
The IUPAC name of N-(2-chloro-4,6-dimethylphenyl)-4-methylsulfanyl-3-nitrobenzamide (CID 26200107) is N-(2-chloro-4,6-dimethylphenyl)-4-methylsulfanyl-3-nitrobenzamide.
What is the SMILES notation for N-(2-chloro-4,6-dimethylphenyl)-4-methylsulfanyl-3-nitrobenzamide?
The canonical SMILES for N-(2-chloro-4,6-dimethylphenyl)-4-methylsulfanyl-3-nitrobenzamide is CSc1ccc(C(=O)Nc2c(C)cc(C)cc2Cl)cc1[N+](=O)[O-].
What is the InChIKey of N-(2-chloro-4,6-dimethylphenyl)-4-methylsulfanyl-3-nitrobenzamide?
The InChIKey is PJFFHTDLNMMDET-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN2O3S/c1-9-6-10(2)15(12(17)7-9)18-16(20)11-4-5-14(23-3)13(8-11)19(21)22/h4-8H,1-3H3,(H,18,20).
What are the key properties of N-(2-chloro-4,6-dimethylphenyl)-4-methylsulfanyl-3-nitrobenzamide?
N-(2-chloro-4,6-dimethylphenyl)-4-methylsulfanyl-3-nitrobenzamide has a molecular weight of 350.83 g/mol, XLogP of 4.84, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-4,6-dimethylphenyl)-4-methylsulfanyl-3-nitrobenzamide is sourced from PubChem (CID 26200107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).