N-(4-methylcyclohexyl)-5-methylsulfanyl-2-nitrobenzamide

C15H20N2O3S — CID 27020308

IUPACN-(4-methylcyclohexyl)-5-methylsulfanyl-2-nitrobenzamide
SMILESCSc1ccc([N+](=O)[O-])c(C(=O)NC2CCC(C)CC2)c1
InChIInChI=1S/C15H20N2O3S/c1-10-3-5-11(6-4-10)16-15(18)13-9-12(21-2)7-8-14(13)17(19)20/h7-11H,3-6H2,1-2H3,(H,16,18)
InChIKeyHKAXMGZPMJVIKF-UHFFFAOYSA-N
MW308.40 g/mol
LogP3.63
Rot. Bonds4

About N-(4-methylcyclohexyl)-5-methylsulfanyl-2-nitrobenzamide

N-(4-methylcyclohexyl)-5-methylsulfanyl-2-nitrobenzamide (PubChem CID 27020308) has the molecular formula C15H20N2O3S and a molecular weight of 308.40 g/mol. Its IUPAC name is N-(4-methylcyclohexyl)-5-methylsulfanyl-2-nitrobenzamide.

Molecular Properties

Compound NameN-(4-methylcyclohexyl)-5-methylsulfanyl-2-nitrobenzamide
PubChem CID27020308
Molecular FormulaC15H20N2O3S
Molecular Weight308.40 g/mol
Exact Mass308.12
IUPAC NameN-(4-methylcyclohexyl)-5-methylsulfanyl-2-nitrobenzamide
SMILESCSc1ccc([N+](=O)[O-])c(C(=O)NC2CCC(C)CC2)c1
InChIInChI=1S/C15H20N2O3S/c1-10-3-5-11(6-4-10)16-15(18)13-9-12(21-2)7-8-14(13)17(19)20/h7-11H,3-6H2,1-2H3,(H,16,18)
InChIKeyHKAXMGZPMJVIKF-UHFFFAOYSA-N
XLogP3.63
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.40
LogP ≤ 53.63
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

5-amino-N-(4-methylcyclohexyl)-2-nitrobenzamide
CID 62156540
N-methyl-5-methylsulfanyl-2-nitrobenzamide
CID 47128313
5-methylsulfanyl-2-nitrobenzohydrazide
CID 43091236
N-cyclopropyl-5-(methylamino)-2-nitrobenzamide
CID 62172017
N-cyclopentyl-5-methyl-2-nitrobenzamide
CID 65462834
5-methylsulfanyl-2-nitro-N-[2-oxo-2-(propylamino)ethyl]benzamide
CID 35353392
N-(4-aminocyclohexyl)-5-methyl-2-nitrobenzamide;hydrochloride
CID 119476368
5-methylsulfanyl-2-nitro-N-[3-oxo-3-(propylamino)propyl]benzamide
CID 55953445
5-methylsulfanyl-2-nitrobenzamide
CID 43091237
N-[2-(2,6-dimethylmorpholin-4-yl)ethyl]-5-methylsulfanyl-2-nitrobenzamide
CID 55527475
N-[2-(3,5-dimethylpiperidin-1-yl)-2-methylpropyl]-5-methylsulfanyl-2-nitrobenzamide
CID 60569339
methyl 2-[(5-methylsulfanyl-2-nitrobenzoyl)amino]acetate
CID 27682547

Frequently Asked Questions

What is the IUPAC name of N-(4-methylcyclohexyl)-5-methylsulfanyl-2-nitrobenzamide?
The IUPAC name of N-(4-methylcyclohexyl)-5-methylsulfanyl-2-nitrobenzamide (CID 27020308) is N-(4-methylcyclohexyl)-5-methylsulfanyl-2-nitrobenzamide.
What is the SMILES notation for N-(4-methylcyclohexyl)-5-methylsulfanyl-2-nitrobenzamide?
The canonical SMILES for N-(4-methylcyclohexyl)-5-methylsulfanyl-2-nitrobenzamide is CSc1ccc([N+](=O)[O-])c(C(=O)NC2CCC(C)CC2)c1.
What is the InChIKey of N-(4-methylcyclohexyl)-5-methylsulfanyl-2-nitrobenzamide?
The InChIKey is HKAXMGZPMJVIKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O3S/c1-10-3-5-11(6-4-10)16-15(18)13-9-12(21-2)7-8-14(13)17(19)20/h7-11H,3-6H2,1-2H3,(H,16,18).
What are the key properties of N-(4-methylcyclohexyl)-5-methylsulfanyl-2-nitrobenzamide?
N-(4-methylcyclohexyl)-5-methylsulfanyl-2-nitrobenzamide has a molecular weight of 308.40 g/mol, XLogP of 3.63, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methylcyclohexyl)-5-methylsulfanyl-2-nitrobenzamide is sourced from PubChem (CID 27020308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).