1-(2-ethyl-5-nitrophenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline

C17H24N2O4S — CID 60595981

IUPAC1-(2-ethyl-5-nitrophenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
SMILESCCc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCCC2CCCCC21
InChIInChI=1S/C17H24N2O4S/c1-2-13-9-10-15(19(20)21)12-17(13)24(22,23)18-11-5-7-14-6-3-4-8-16(14)18/h9-10,12,14,16H,2-8,11H2,1H3
InChIKeyFMHAFWHEYACAFD-UHFFFAOYSA-N
MW352.46 g/mol
LogP3.50
Rot. Bonds4

About 1-(2-ethyl-5-nitrophenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline

1-(2-ethyl-5-nitrophenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline (PubChem CID 60595981) has the molecular formula C17H24N2O4S and a molecular weight of 352.46 g/mol. Its IUPAC name is 1-(2-ethyl-5-nitrophenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline.

Molecular Properties

Compound Name1-(2-ethyl-5-nitrophenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
PubChem CID60595981
Molecular FormulaC17H24N2O4S
Molecular Weight352.46 g/mol
Exact Mass352.15
IUPAC Name1-(2-ethyl-5-nitrophenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
SMILESCCc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCCC2CCCCC21
InChIInChI=1S/C17H24N2O4S/c1-2-13-9-10-15(19(20)21)12-17(13)24(22,23)18-11-5-7-14-6-3-4-8-16(14)18/h9-10,12,14,16H,2-8,11H2,1H3
InChIKeyFMHAFWHEYACAFD-UHFFFAOYSA-N
XLogP3.50
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.46
LogP ≤ 53.50
H-Bond Donors ≤ 50
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

1-(2-ethyl-5-nitrophenyl)sulfonylpiperidin-3-amine
CID 119959916
4-(2-ethyl-5-nitrophenyl)sulfonylmorpholine
CID 47454150
[1-(2-ethyl-5-nitrophenyl)sulfonylpyrrolidin-3-yl]methanamine;hydrochloride
CID 119972276
1-(2-ethyl-5-nitrophenyl)sulfonyl-1,4-diazepane
CID 119963612
[1-(2-methyl-5-nitrophenyl)sulfonylpyrrolidin-2-yl]methanamine
CID 115312408
1-(2-chloro-5-nitrophenyl)sulfonylpyrrolidin-2-amine
CID 43101946
1-(2-chloro-5-nitrophenyl)sulfonyl-3-methylpiperidin-2-amine
CID 107070692
2-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-4-nitroaniline
CID 102728151
[1-(2-amino-5-nitrophenyl)sulfonylpiperidin-2-yl]methanol
CID 62153620
N-methyl-2-(2-methylpiperidin-1-yl)sulfonyl-4-nitroaniline
CID 62148963
1-(2-methoxy-5-nitrophenyl)sulfonyl-2-methylpiperidine
CID 46633525
(4aR,8aS)-1-(5-nitrothiophen-2-yl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
CID 95049249

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethyl-5-nitrophenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline?
The IUPAC name of 1-(2-ethyl-5-nitrophenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline (CID 60595981) is 1-(2-ethyl-5-nitrophenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline.
What is the SMILES notation for 1-(2-ethyl-5-nitrophenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline?
The canonical SMILES for 1-(2-ethyl-5-nitrophenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline is CCc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCCC2CCCCC21.
What is the InChIKey of 1-(2-ethyl-5-nitrophenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline?
The InChIKey is FMHAFWHEYACAFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O4S/c1-2-13-9-10-15(19(20)21)12-17(13)24(22,23)18-11-5-7-14-6-3-4-8-16(14)18/h9-10,12,14,16H,2-8,11H2,1H3.
What are the key properties of 1-(2-ethyl-5-nitrophenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline?
1-(2-ethyl-5-nitrophenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline has a molecular weight of 352.46 g/mol, XLogP of 3.50, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethyl-5-nitrophenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline is sourced from PubChem (CID 60595981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).