(4aR,8aR)-1-propan-2-ylsulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline

C12H23NO2S — CID 102728877

IUPAC(4aR,8aR)-1-propan-2-ylsulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
SMILESCC(C)S(=O)(=O)N1CCC[C@H]2CCCC[C@H]21
InChIInChI=1S/C12H23NO2S/c1-10(2)16(14,15)13-9-5-7-11-6-3-4-8-12(11)13/h10-12H,3-9H2,1-2H3/t11-,12-/m1/s1
InChIKeyMXFDMMYHNPTRNA-VXGBXAGGSA-N
MW245.39 g/mol
LogP2.38
Rot. Bonds2

About (4aR,8aR)-1-propan-2-ylsulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline

(4aR,8aR)-1-propan-2-ylsulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline (PubChem CID 102728877) has the molecular formula C12H23NO2S and a molecular weight of 245.39 g/mol. Its IUPAC name is (4aR,8aR)-1-propan-2-ylsulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline.

Molecular Properties

Compound Name(4aR,8aR)-1-propan-2-ylsulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
PubChem CID102728877
Molecular FormulaC12H23NO2S
Molecular Weight245.39 g/mol
Exact Mass245.14
IUPAC Name(4aR,8aR)-1-propan-2-ylsulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
SMILESCC(C)S(=O)(=O)N1CCC[C@H]2CCCC[C@H]21
InChIInChI=1S/C12H23NO2S/c1-10(2)16(14,15)13-9-5-7-11-6-3-4-8-12(11)13/h10-12H,3-9H2,1-2H3/t11-,12-/m1/s1
InChIKeyMXFDMMYHNPTRNA-VXGBXAGGSA-N
XLogP2.38
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.39
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (4aR,8aR)-1-propan-2-ylsulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline with MolForge

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Related Compounds

2-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]sulfonyl]propanethioamide
CID 102726418
4-propan-2-ylsulfonyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine
CID 61356532
2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylsulfonyl)propanoic acid
CID 82747844
2-methyl-1-propan-2-ylsulfonylpiperidine
CID 59266035
2-cyclobutyl-1-ethylsulfonylpyrrolidine
CID 110871924
1-(3-chloro-2-methylpropyl)sulfonyl-2-cyclopentylpyrrolidine
CID 79585341
2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylsulfonyl)-N-propan-2-ylpropan-1-amine
CID 82752301
1-propylsulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
CID 60580514
2-isocyanato-1-propan-2-ylsulfonylpyrrolidine
CID 60864940
2-cyclohexyl-1-propylsulfonylpyrrolidine
CID 61384313
4-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]sulfonyl]-N-propan-2-ylbutan-1-amine
CID 102729039
N-cyclohexyl-2-cyclopentyl-N-methylpyrrolidine-1-sulfonamide
CID 71889779

Frequently Asked Questions

What is the IUPAC name of (4aR,8aR)-1-propan-2-ylsulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline?
The IUPAC name of (4aR,8aR)-1-propan-2-ylsulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline (CID 102728877) is (4aR,8aR)-1-propan-2-ylsulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline.
What is the SMILES notation for (4aR,8aR)-1-propan-2-ylsulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline?
The canonical SMILES for (4aR,8aR)-1-propan-2-ylsulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline is CC(C)S(=O)(=O)N1CCC[C@H]2CCCC[C@H]21.
What is the InChIKey of (4aR,8aR)-1-propan-2-ylsulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline?
The InChIKey is MXFDMMYHNPTRNA-VXGBXAGGSA-N. The full InChI is InChI=1S/C12H23NO2S/c1-10(2)16(14,15)13-9-5-7-11-6-3-4-8-12(11)13/h10-12H,3-9H2,1-2H3/t11-,12-/m1/s1.
What are the key properties of (4aR,8aR)-1-propan-2-ylsulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline?
(4aR,8aR)-1-propan-2-ylsulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline has a molecular weight of 245.39 g/mol, XLogP of 2.38, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aR)-1-propan-2-ylsulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline is sourced from PubChem (CID 102728877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).