(4aR,8aS)-1-(5-nitrothiophen-2-yl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline

C13H18N2O4S2 — CID 95049249

IUPAC(4aR,8aS)-1-(5-nitrothiophen-2-yl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
SMILESO=[N+]([O-])c1ccc(S(=O)(=O)N2CCC[C@H]3CCCC[C@@H]32)s1
InChIInChI=1S/C13H18N2O4S2/c16-15(17)12-7-8-13(20-12)21(18,19)14-9-3-5-10-4-1-2-6-11(10)14/h7-8,10-11H,1-6,9H2/t10-,11+/m1/s1
InChIKeyUVKJACMRZXODCC-MNOVXSKESA-N
MW330.43 g/mol
LogP3.00
Rot. Bonds3

About (4aR,8aS)-1-(5-nitrothiophen-2-yl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline

(4aR,8aS)-1-(5-nitrothiophen-2-yl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline (PubChem CID 95049249) has the molecular formula C13H18N2O4S2 and a molecular weight of 330.43 g/mol. Its IUPAC name is (4aR,8aS)-1-(5-nitrothiophen-2-yl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline.

Molecular Properties

Compound Name(4aR,8aS)-1-(5-nitrothiophen-2-yl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
PubChem CID95049249
Molecular FormulaC13H18N2O4S2
Molecular Weight330.43 g/mol
Exact Mass330.07
IUPAC Name(4aR,8aS)-1-(5-nitrothiophen-2-yl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
SMILESO=[N+]([O-])c1ccc(S(=O)(=O)N2CCC[C@H]3CCCC[C@@H]32)s1
InChIInChI=1S/C13H18N2O4S2/c16-15(17)12-7-8-13(20-12)21(18,19)14-9-3-5-10-4-1-2-6-11(10)14/h7-8,10-11H,1-6,9H2/t10-,11+/m1/s1
InChIKeyUVKJACMRZXODCC-MNOVXSKESA-N
XLogP3.00
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.43
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]sulfonyl]thiophene-2-carboxylic acid
CID 102725638
5-(2-cyclopentylpyrrolidin-1-yl)sulfonylthiophene-2-carbonitrile
CID 106267960
1-(2-chloro-6-nitrophenyl)sulfonyl-2-cyclopentylpyrrolidine
CID 47956379
5-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylsulfonyl)thiophene-2-carboxylic acid
CID 82747749
(4aS,8aR)-1-(4-chlorophenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
CID 6946060
1-(2-ethyl-5-nitrophenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
CID 60595981
1-(5-bromo-4-chlorothiophen-2-yl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
CID 80578541
2-cyclohexyl-1-(4-methylphenyl)sulfonylpyrrolidine
CID 151276711
5-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylsulfonyl)thiophen-3-amine
CID 65319002
(4aR,8aS)-1-(2,6-dichlorophenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
CID 11926516
4-[[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]sulfonyl]benzamide
CID 40882510
2-chloro-5-(2-cyclopentylpyrrolidin-1-yl)sulfonylpyridine
CID 47320753

Frequently Asked Questions

What is the IUPAC name of (4aR,8aS)-1-(5-nitrothiophen-2-yl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline?
The IUPAC name of (4aR,8aS)-1-(5-nitrothiophen-2-yl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline (CID 95049249) is (4aR,8aS)-1-(5-nitrothiophen-2-yl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline.
What is the SMILES notation for (4aR,8aS)-1-(5-nitrothiophen-2-yl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline?
The canonical SMILES for (4aR,8aS)-1-(5-nitrothiophen-2-yl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline is O=[N+]([O-])c1ccc(S(=O)(=O)N2CCC[C@H]3CCCC[C@@H]32)s1.
What is the InChIKey of (4aR,8aS)-1-(5-nitrothiophen-2-yl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline?
The InChIKey is UVKJACMRZXODCC-MNOVXSKESA-N. The full InChI is InChI=1S/C13H18N2O4S2/c16-15(17)12-7-8-13(20-12)21(18,19)14-9-3-5-10-4-1-2-6-11(10)14/h7-8,10-11H,1-6,9H2/t10-,11+/m1/s1.
What are the key properties of (4aR,8aS)-1-(5-nitrothiophen-2-yl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline?
(4aR,8aS)-1-(5-nitrothiophen-2-yl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline has a molecular weight of 330.43 g/mol, XLogP of 3.00, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aS)-1-(5-nitrothiophen-2-yl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline is sourced from PubChem (CID 95049249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).