benzene;2-[[(3R)-6-methyl-1-azabicyclo[2.2.2]octan-3-yl]methylsulfonyl]-3,4-dihydro-1H-isoquinoline;sulfane

C24H34N2O2S2 — CID 170615742

IUPACbenzene;2-[[(3R)-6-methyl-1-azabicyclo[2.2.2]octan-3-yl]methylsulfonyl]-3,4-dihydro-1H-isoquinoline;sulfane
SMILESCC1CC2CCN1C[C@@H]2CS(=O)(=O)N1CCc2ccccc2C1.S.c1ccccc1
InChIInChI=1S/C18H26N2O2S.C6H6.H2S/c1-14-10-16-6-8-19(14)11-18(16)13-23(21,22)20-9-7-15-4-2-3-5-17(15)12-20;1-2-4-6-5-3-1;/h2-5,14,16,18H,6-13H2,1H3;1-6H;1H2/t14?,16?,18-;;/m1../s1
InChIKeyQPEVLGNDBPBRTP-FXFMRHMLSA-N
MW446.68 g/mol
LogP3.90
Rot. Bonds3

About benzene;2-[[(3R)-6-methyl-1-azabicyclo[2.2.2]octan-3-yl]methylsulfonyl]-3,4-dihydro-1H-isoquinoline;sulfane

benzene;2-[[(3R)-6-methyl-1-azabicyclo[2.2.2]octan-3-yl]methylsulfonyl]-3,4-dihydro-1H-isoquinoline;sulfane (PubChem CID 170615742) has the molecular formula C24H34N2O2S2 and a molecular weight of 446.68 g/mol. Its IUPAC name is benzene;2-[[(3R)-6-methyl-1-azabicyclo[2.2.2]octan-3-yl]methylsulfonyl]-3,4-dihydro-1H-isoquinoline;sulfane.

Molecular Properties

Compound Namebenzene;2-[[(3R)-6-methyl-1-azabicyclo[2.2.2]octan-3-yl]methylsulfonyl]-3,4-dihydro-1H-isoquinoline;sulfane
PubChem CID170615742
Molecular FormulaC24H34N2O2S2
Molecular Weight446.68 g/mol
Exact Mass446.21
IUPAC Namebenzene;2-[[(3R)-6-methyl-1-azabicyclo[2.2.2]octan-3-yl]methylsulfonyl]-3,4-dihydro-1H-isoquinoline;sulfane
SMILESCC1CC2CCN1C[C@@H]2CS(=O)(=O)N1CCc2ccccc2C1.S.c1ccccc1
InChIInChI=1S/C18H26N2O2S.C6H6.H2S/c1-14-10-16-6-8-19(14)11-18(16)13-23(21,22)20-9-7-15-4-2-3-5-17(15)12-20;1-2-4-6-5-3-1;/h2-5,14,16,18H,6-13H2,1H3;1-6H;1H2/t14?,16?,18-;;/m1../s1
InChIKeyQPEVLGNDBPBRTP-FXFMRHMLSA-N
XLogP3.90
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.68
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze benzene;2-[[(3R)-6-methyl-1-azabicyclo[2.2.2]octan-3-yl]methylsulfonyl]-3,4-dihydro-1H-isoquinoline;sulfane with MolForge

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Related Compounds

2-ethylsulfonyl-3,4-dihydro-1H-isoquinoline
CID 896528
1-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-6-methylpiperidine-3-carboxylic acid
CID 122083278
2-[[(3R,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]sulfonyl]-3,4-dihydro-1H-isoquinoline
CID 129461289
(3R)-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonylmethyl)pyrrolidine-1-carbonitrile
CID 158609263
2-(3-chloropropylsulfonyl)-3,4-dihydro-1H-isoquinoline
CID 28704624
N-phenyl-3,4-dihydro-1H-isoquinoline-2-sulfonamide
CID 10891526
1-[1-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)pyrrolidin-3-yl]ethanamine
CID 103976170
2-(2-methylpiperazin-1-yl)sulfonyl-3,4-dihydro-1H-isoquinoline;hydrochloride
CID 119969655
1-[[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-phenylurea
CID 74736389
6-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)hexan-1-amine
CID 67015451
4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-2-methylmorpholine
CID 51076359
2-cyclopropylsulfonyl-1,3-dihydroisoindole
CID 122244979

Frequently Asked Questions

What is the IUPAC name of benzene;2-[[(3R)-6-methyl-1-azabicyclo[2.2.2]octan-3-yl]methylsulfonyl]-3,4-dihydro-1H-isoquinoline;sulfane?
The IUPAC name of benzene;2-[[(3R)-6-methyl-1-azabicyclo[2.2.2]octan-3-yl]methylsulfonyl]-3,4-dihydro-1H-isoquinoline;sulfane (CID 170615742) is benzene;2-[[(3R)-6-methyl-1-azabicyclo[2.2.2]octan-3-yl]methylsulfonyl]-3,4-dihydro-1H-isoquinoline;sulfane.
What is the SMILES notation for benzene;2-[[(3R)-6-methyl-1-azabicyclo[2.2.2]octan-3-yl]methylsulfonyl]-3,4-dihydro-1H-isoquinoline;sulfane?
The canonical SMILES for benzene;2-[[(3R)-6-methyl-1-azabicyclo[2.2.2]octan-3-yl]methylsulfonyl]-3,4-dihydro-1H-isoquinoline;sulfane is CC1CC2CCN1C[C@@H]2CS(=O)(=O)N1CCc2ccccc2C1.S.c1ccccc1.
What is the InChIKey of benzene;2-[[(3R)-6-methyl-1-azabicyclo[2.2.2]octan-3-yl]methylsulfonyl]-3,4-dihydro-1H-isoquinoline;sulfane?
The InChIKey is QPEVLGNDBPBRTP-FXFMRHMLSA-N. The full InChI is InChI=1S/C18H26N2O2S.C6H6.H2S/c1-14-10-16-6-8-19(14)11-18(16)13-23(21,22)20-9-7-15-4-2-3-5-17(15)12-20;1-2-4-6-5-3-1;/h2-5,14,16,18H,6-13H2,1H3;1-6H;1H2/t14?,16?,18-;;/m1../s1.
What are the key properties of benzene;2-[[(3R)-6-methyl-1-azabicyclo[2.2.2]octan-3-yl]methylsulfonyl]-3,4-dihydro-1H-isoquinoline;sulfane?
benzene;2-[[(3R)-6-methyl-1-azabicyclo[2.2.2]octan-3-yl]methylsulfonyl]-3,4-dihydro-1H-isoquinoline;sulfane has a molecular weight of 446.68 g/mol, XLogP of 3.90, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;2-[[(3R)-6-methyl-1-azabicyclo[2.2.2]octan-3-yl]methylsulfonyl]-3,4-dihydro-1H-isoquinoline;sulfane is sourced from PubChem (CID 170615742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).