2-cyclohexylsulfanyl-N-(4,5-dimethyl-2-nitrophenyl)acetamide

C16H22N2O3S — CID 8705844

IUPAC2-cyclohexylsulfanyl-N-(4,5-dimethyl-2-nitrophenyl)acetamide
SMILESCc1cc(NC(=O)CSC2CCCCC2)c([N+](=O)[O-])cc1C
InChIInChI=1S/C16H22N2O3S/c1-11-8-14(15(18(20)21)9-12(11)2)17-16(19)10-22-13-6-4-3-5-7-13/h8-9,13H,3-7,10H2,1-2H3,(H,17,19)
InChIKeyOXMSHDULCZXYEY-UHFFFAOYSA-N
MW322.43 g/mol
LogP4.22
Rot. Bonds5

About 2-cyclohexylsulfanyl-N-(4,5-dimethyl-2-nitrophenyl)acetamide

2-cyclohexylsulfanyl-N-(4,5-dimethyl-2-nitrophenyl)acetamide (PubChem CID 8705844) has the molecular formula C16H22N2O3S and a molecular weight of 322.43 g/mol. Its IUPAC name is 2-cyclohexylsulfanyl-N-(4,5-dimethyl-2-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-cyclohexylsulfanyl-N-(4,5-dimethyl-2-nitrophenyl)acetamide
PubChem CID8705844
Molecular FormulaC16H22N2O3S
Molecular Weight322.43 g/mol
Exact Mass322.14
IUPAC Name2-cyclohexylsulfanyl-N-(4,5-dimethyl-2-nitrophenyl)acetamide
SMILESCc1cc(NC(=O)CSC2CCCCC2)c([N+](=O)[O-])cc1C
InChIInChI=1S/C16H22N2O3S/c1-11-8-14(15(18(20)21)9-12(11)2)17-16(19)10-22-13-6-4-3-5-7-13/h8-9,13H,3-7,10H2,1-2H3,(H,17,19)
InChIKeyOXMSHDULCZXYEY-UHFFFAOYSA-N
XLogP4.22
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.43
LogP ≤ 54.22
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-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-N-(4,5-dimethyl-2-nitrophenyl)acetamide
CID 11931218
N-(4,5-dimethyl-2-nitrophenyl)-2-piperidin-4-ylacetamide
CID 62098447
2-cyclopentylsulfanyl-N-(2,4-dimethylphenyl)acetamide
CID 6456804
3-(cyclopropylamino)-N-(4,5-dimethyl-2-nitrophenyl)propanamide
CID 62098274
N-(4,5-dimethyl-2-nitrophenyl)-2-(propan-2-ylamino)acetamide
CID 60641044
2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-(4,5-dimethyl-2-nitrophenyl)acetamide
CID 18160681
N-(4-hydroxy-2-nitrophenyl)-2-piperidin-4-ylsulfanylacetamide
CID 114626685
2-(cyclopentylamino)-N-(2,5-dimethyl-4-nitrophenyl)acetamide
CID 103145357
N-(4-chloro-2-nitrophenyl)-2-piperidin-4-ylsulfanylacetamide
CID 114626741
N-(5-fluoro-2-nitrophenyl)-2-piperidin-4-ylsulfanylacetamide
CID 114627881
methyl 3-[(2-cyclopentylsulfanylacetyl)amino]-4-methylbenzoate
CID 7395646
2-cyclopentylsulfanyl-N-(2,4,5-trichlorophenyl)acetamide
CID 7825724

Frequently Asked Questions

What is the IUPAC name of 2-cyclohexylsulfanyl-N-(4,5-dimethyl-2-nitrophenyl)acetamide?
The IUPAC name of 2-cyclohexylsulfanyl-N-(4,5-dimethyl-2-nitrophenyl)acetamide (CID 8705844) is 2-cyclohexylsulfanyl-N-(4,5-dimethyl-2-nitrophenyl)acetamide.
What is the SMILES notation for 2-cyclohexylsulfanyl-N-(4,5-dimethyl-2-nitrophenyl)acetamide?
The canonical SMILES for 2-cyclohexylsulfanyl-N-(4,5-dimethyl-2-nitrophenyl)acetamide is Cc1cc(NC(=O)CSC2CCCCC2)c([N+](=O)[O-])cc1C.
What is the InChIKey of 2-cyclohexylsulfanyl-N-(4,5-dimethyl-2-nitrophenyl)acetamide?
The InChIKey is OXMSHDULCZXYEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O3S/c1-11-8-14(15(18(20)21)9-12(11)2)17-16(19)10-22-13-6-4-3-5-7-13/h8-9,13H,3-7,10H2,1-2H3,(H,17,19).
What are the key properties of 2-cyclohexylsulfanyl-N-(4,5-dimethyl-2-nitrophenyl)acetamide?
2-cyclohexylsulfanyl-N-(4,5-dimethyl-2-nitrophenyl)acetamide has a molecular weight of 322.43 g/mol, XLogP of 4.22, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexylsulfanyl-N-(4,5-dimethyl-2-nitrophenyl)acetamide is sourced from PubChem (CID 8705844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).