(3S)-6-methoxy-2-(4-methoxyphenyl)sulfonyl-3-(oxan-4-yl)-3,4-dihydro-1H-isoquinoline

C22H27NO5S — CID 92596462

IUPAC(3S)-6-methoxy-2-(4-methoxyphenyl)sulfonyl-3-(oxan-4-yl)-3,4-dihydro-1H-isoquinoline
SMILESCOc1ccc(S(=O)(=O)N2Cc3ccc(OC)cc3C[C@H]2C2CCOCC2)cc1
InChIInChI=1S/C22H27NO5S/c1-26-19-5-7-21(8-6-19)29(24,25)23-15-17-3-4-20(27-2)13-18(17)14-22(23)16-9-11-28-12-10-16/h3-8,13,16,22H,9-12,14-15H2,1-2H3/t22-/m0/s1
InChIKeyMUZZVPMROAIECE-QFIPXVFZSA-N
MW417.53 g/mol
LogP3.25
Rot. Bonds5

About (3S)-6-methoxy-2-(4-methoxyphenyl)sulfonyl-3-(oxan-4-yl)-3,4-dihydro-1H-isoquinoline

(3S)-6-methoxy-2-(4-methoxyphenyl)sulfonyl-3-(oxan-4-yl)-3,4-dihydro-1H-isoquinoline (PubChem CID 92596462) has the molecular formula C22H27NO5S and a molecular weight of 417.53 g/mol. Its IUPAC name is (3S)-6-methoxy-2-(4-methoxyphenyl)sulfonyl-3-(oxan-4-yl)-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name(3S)-6-methoxy-2-(4-methoxyphenyl)sulfonyl-3-(oxan-4-yl)-3,4-dihydro-1H-isoquinoline
PubChem CID92596462
Molecular FormulaC22H27NO5S
Molecular Weight417.53 g/mol
Exact Mass417.16
IUPAC Name(3S)-6-methoxy-2-(4-methoxyphenyl)sulfonyl-3-(oxan-4-yl)-3,4-dihydro-1H-isoquinoline
SMILESCOc1ccc(S(=O)(=O)N2Cc3ccc(OC)cc3C[C@H]2C2CCOCC2)cc1
InChIInChI=1S/C22H27NO5S/c1-26-19-5-7-21(8-6-19)29(24,25)23-15-17-3-4-20(27-2)13-18(17)14-22(23)16-9-11-28-12-10-16/h3-8,13,16,22H,9-12,14-15H2,1-2H3/t22-/m0/s1
InChIKeyMUZZVPMROAIECE-QFIPXVFZSA-N
XLogP3.25
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.53
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2,4-dimethyl-1,3-thiazol-5-yl)-[(3S)-6-methoxy-3-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 92597734
3-ethyl-6-methoxy-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline
CID 102288199
1-[(3R)-6-methoxy-3-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-pyridin-4-ylsulfanylethanone
CID 92598605
1-[6-methoxy-3-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-(3-methoxy-1,2-oxazol-5-yl)propan-1-one
CID 110224908
(3-ethyl-1-methylpyrazol-5-yl)-[6-methoxy-3-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 110224705
[(3R)-6-methoxy-3-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-pyrazolo[1,5-a]pyrimidin-2-ylmethanone
CID 92598614
(3R)-6-methoxy-3-(oxan-4-yl)-1,2,3,4-tetrahydroisoquinoline
CID 92598631
N-hydroxy-2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 4229
(3R)-N-hydroxy-2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 10761128
(3R)-2-(4-methoxyphenyl)sulfonyl-N-(2-morpholin-4-ylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 2362497
1-(4-methylsulfonylphenyl)sulfonyl-2-(oxan-4-yl)pyrrolidine
CID 127756095
(2R,5R)-1,4-bis[(4-methoxyphenyl)sulfonyl]-2,5-dimethylpiperazine
CID 1294264

Frequently Asked Questions

What is the IUPAC name of (3S)-6-methoxy-2-(4-methoxyphenyl)sulfonyl-3-(oxan-4-yl)-3,4-dihydro-1H-isoquinoline?
The IUPAC name of (3S)-6-methoxy-2-(4-methoxyphenyl)sulfonyl-3-(oxan-4-yl)-3,4-dihydro-1H-isoquinoline (CID 92596462) is (3S)-6-methoxy-2-(4-methoxyphenyl)sulfonyl-3-(oxan-4-yl)-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for (3S)-6-methoxy-2-(4-methoxyphenyl)sulfonyl-3-(oxan-4-yl)-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for (3S)-6-methoxy-2-(4-methoxyphenyl)sulfonyl-3-(oxan-4-yl)-3,4-dihydro-1H-isoquinoline is COc1ccc(S(=O)(=O)N2Cc3ccc(OC)cc3C[C@H]2C2CCOCC2)cc1.
What is the InChIKey of (3S)-6-methoxy-2-(4-methoxyphenyl)sulfonyl-3-(oxan-4-yl)-3,4-dihydro-1H-isoquinoline?
The InChIKey is MUZZVPMROAIECE-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H27NO5S/c1-26-19-5-7-21(8-6-19)29(24,25)23-15-17-3-4-20(27-2)13-18(17)14-22(23)16-9-11-28-12-10-16/h3-8,13,16,22H,9-12,14-15H2,1-2H3/t22-/m0/s1.
What are the key properties of (3S)-6-methoxy-2-(4-methoxyphenyl)sulfonyl-3-(oxan-4-yl)-3,4-dihydro-1H-isoquinoline?
(3S)-6-methoxy-2-(4-methoxyphenyl)sulfonyl-3-(oxan-4-yl)-3,4-dihydro-1H-isoquinoline has a molecular weight of 417.53 g/mol, XLogP of 3.25, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-6-methoxy-2-(4-methoxyphenyl)sulfonyl-3-(oxan-4-yl)-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 92596462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).