[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]methanone

C21H29ClN2O3S — CID 9117851

IUPAC[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]methanone
SMILESO=C(C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1)N1CC[C@@H]2CCCC[C@H]2C1
InChIInChI=1S/C21H29ClN2O3S/c22-19-5-7-20(8-6-19)28(26,27)24-13-10-17(11-14-24)21(25)23-12-9-16-3-1-2-4-18(16)15-23/h5-8,16-18H,1-4,9-15H2/t16-,18-/m0/s1
InChIKeySZAIWAFSKLGTJX-WMZOPIPTSA-N
MW424.99 g/mol
LogP3.78
Rot. Bonds3

About [(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]methanone

[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]methanone (PubChem CID 9117851) has the molecular formula C21H29ClN2O3S and a molecular weight of 424.99 g/mol. Its IUPAC name is [(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]methanone.

Molecular Properties

Compound Name[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]methanone
PubChem CID9117851
Molecular FormulaC21H29ClN2O3S
Molecular Weight424.99 g/mol
Exact Mass424.16
IUPAC Name[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]methanone
SMILESO=C(C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1)N1CC[C@@H]2CCCC[C@H]2C1
InChIInChI=1S/C21H29ClN2O3S/c22-19-5-7-20(8-6-19)28(26,27)24-13-10-17(11-14-24)21(25)23-12-9-16-3-1-2-4-18(16)15-23/h5-8,16-18H,1-4,9-15H2/t16-,18-/m0/s1
InChIKeySZAIWAFSKLGTJX-WMZOPIPTSA-N
XLogP3.78
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.99
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[1-(benzenesulfonyl)piperidin-4-yl]methanone
CID 2315531
[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[1-(4-chlorobenzoyl)piperidin-4-yl]methanone
CID 9296520
[4-(4-chlorophenyl)sulfonyl-1,4-diazepan-1-yl]-cyclopropylmethanone
CID 110797074
[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(1-thiophen-2-ylsulfonylpiperidin-4-yl)methanone
CID 9296568
[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(1-thiophen-2-ylsulfonylpiperidin-4-yl)methanone
CID 9296574
azepan-1-yl-[(3R)-1-(4-chlorophenyl)sulfonylpiperidin-3-yl]methanone
CID 1090468
[4-(4-chlorophenyl)piperazin-1-yl]-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methanone
CID 52724337
[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone
CID 2059106
(3R)-1-(4-chlorophenyl)sulfonyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)piperidine-3-carboxamide
CID 100673677
[4-(benzenesulfonyl)piperazin-1-yl]-[(3R)-1-(4-chlorophenyl)sulfonylpiperidin-3-yl]methanone
CID 100675172
[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone
CID 31370396
N-[4-[4-(piperidine-1-carbonyl)piperidin-1-yl]sulfonylphenyl]acetamide
CID 26947333

Frequently Asked Questions

What is the IUPAC name of [(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]methanone?
The IUPAC name of [(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]methanone (CID 9117851) is [(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]methanone.
What is the SMILES notation for [(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]methanone?
The canonical SMILES for [(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]methanone is O=C(C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1)N1CC[C@@H]2CCCC[C@H]2C1.
What is the InChIKey of [(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]methanone?
The InChIKey is SZAIWAFSKLGTJX-WMZOPIPTSA-N. The full InChI is InChI=1S/C21H29ClN2O3S/c22-19-5-7-20(8-6-19)28(26,27)24-13-10-17(11-14-24)21(25)23-12-9-16-3-1-2-4-18(16)15-23/h5-8,16-18H,1-4,9-15H2/t16-,18-/m0/s1.
What are the key properties of [(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]methanone?
[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]methanone has a molecular weight of 424.99 g/mol, XLogP of 3.78, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]methanone is sourced from PubChem (CID 9117851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).