(4aS,5R,10bS)-5-cyclopentyl-N,N-diethyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline-9-sulfonamide

C21H32N2O3S — CID 71666947

IUPAC(4aS,5R,10bS)-5-cyclopentyl-N,N-diethyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline-9-sulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc2c(c1)[C@H]1OCCC[C@H]1[C@@H](C1CCCC1)N2
InChIInChI=1S/C21H32N2O3S/c1-3-23(4-2)27(24,25)16-11-12-19-18(14-16)21-17(10-7-13-26-21)20(22-19)15-8-5-6-9-15/h11-12,14-15,17,20-22H,3-10,13H2,1-2H3/t17-,20+,21-/m0/s1
InChIKeyPLJZVNAOAIFFGL-WMQCIHAUSA-N
MW392.57 g/mol
LogP4.17
Rot. Bonds5

About (4aS,5R,10bS)-5-cyclopentyl-N,N-diethyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline-9-sulfonamide

(4aS,5R,10bS)-5-cyclopentyl-N,N-diethyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline-9-sulfonamide (PubChem CID 71666947) has the molecular formula C21H32N2O3S and a molecular weight of 392.57 g/mol. Its IUPAC name is (4aS,5R,10bS)-5-cyclopentyl-N,N-diethyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline-9-sulfonamide.

Molecular Properties

Compound Name(4aS,5R,10bS)-5-cyclopentyl-N,N-diethyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline-9-sulfonamide
PubChem CID71666947
Molecular FormulaC21H32N2O3S
Molecular Weight392.57 g/mol
Exact Mass392.21
IUPAC Name(4aS,5R,10bS)-5-cyclopentyl-N,N-diethyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline-9-sulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc2c(c1)[C@H]1OCCC[C@H]1[C@@H](C1CCCC1)N2
InChIInChI=1S/C21H32N2O3S/c1-3-23(4-2)27(24,25)16-11-12-19-18(14-16)21-17(10-7-13-26-21)20(22-19)15-8-5-6-9-15/h11-12,14-15,17,20-22H,3-10,13H2,1-2H3/t17-,20+,21-/m0/s1
InChIKeyPLJZVNAOAIFFGL-WMQCIHAUSA-N
XLogP4.17
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.57
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (4aS,5R,10bS)-5-cyclopentyl-N,N-diethyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline-9-sulfonamide with MolForge

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Related Compounds

(4aS,5R,10bS)-5-cyclohexyl-9-piperidin-1-ylsulfonyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline;hydrochloride
CID 71666514
(4aS,5R,10bS)-5-cyclopentyl-9-piperidin-1-ylsulfonyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline;hydrochloride
CID 71666814
propyl (4aS,5R)-5-cyclohexyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline-9-carboxylate
CID 126634504
5-cyclopentyl-9-(trifluoromethoxy)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
CID 78144869
(4aS,5R,10bS)-5-cyclohexyl-9-(trifluoromethylsulfanyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
CID 71667518
(3aS,4S,9bS)-4-cyclohexyl-8-pentyl-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline
CID 71655613
N-ethyl-N-(oxolan-2-ylmethyl)-2,3-dihydro-1H-indole-5-sulfonamide
CID 61435584
(4aS,5R,10bS)-9-butoxy-5-cyclohexyl-8-fluoro-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline;hydrochloride
CID 71667964
(3aS,4S)-4-(1-acetylpiperidin-4-yl)-N-(3,4-dimethylphenyl)-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline-8-sulfonamide
CID 170925233
(4aS,5R,10bS)-9-tert-butyl-5-(thiolan-3-yl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
CID 71174213
1-[(4aS,5R)-5-cyclohexyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-9-yl]-3-(2,3-dichlorophenyl)urea
CID 126634198
N,N-diethyl-3-nitro-4-(oxolan-2-ylmethylamino)benzenesulfonamide
CID 18074528

Frequently Asked Questions

What is the IUPAC name of (4aS,5R,10bS)-5-cyclopentyl-N,N-diethyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline-9-sulfonamide?
The IUPAC name of (4aS,5R,10bS)-5-cyclopentyl-N,N-diethyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline-9-sulfonamide (CID 71666947) is (4aS,5R,10bS)-5-cyclopentyl-N,N-diethyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline-9-sulfonamide.
What is the SMILES notation for (4aS,5R,10bS)-5-cyclopentyl-N,N-diethyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline-9-sulfonamide?
The canonical SMILES for (4aS,5R,10bS)-5-cyclopentyl-N,N-diethyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline-9-sulfonamide is CCN(CC)S(=O)(=O)c1ccc2c(c1)[C@H]1OCCC[C@H]1[C@@H](C1CCCC1)N2.
What is the InChIKey of (4aS,5R,10bS)-5-cyclopentyl-N,N-diethyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline-9-sulfonamide?
The InChIKey is PLJZVNAOAIFFGL-WMQCIHAUSA-N. The full InChI is InChI=1S/C21H32N2O3S/c1-3-23(4-2)27(24,25)16-11-12-19-18(14-16)21-17(10-7-13-26-21)20(22-19)15-8-5-6-9-15/h11-12,14-15,17,20-22H,3-10,13H2,1-2H3/t17-,20+,21-/m0/s1.
What are the key properties of (4aS,5R,10bS)-5-cyclopentyl-N,N-diethyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline-9-sulfonamide?
(4aS,5R,10bS)-5-cyclopentyl-N,N-diethyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline-9-sulfonamide has a molecular weight of 392.57 g/mol, XLogP of 4.17, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,5R,10bS)-5-cyclopentyl-N,N-diethyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline-9-sulfonamide is sourced from PubChem (CID 71666947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).