2-[1-[(3-methylphenyl)methylsulfonyl]azetidin-3-yl]-3,4-dihydro-1H-isoquinoline

C20H24N2O2S — CID 121153655

IUPAC2-[1-[(3-methylphenyl)methylsulfonyl]azetidin-3-yl]-3,4-dihydro-1H-isoquinoline
SMILESCc1cccc(CS(=O)(=O)N2CC(N3CCc4ccccc4C3)C2)c1
InChIInChI=1S/C20H24N2O2S/c1-16-5-4-6-17(11-16)15-25(23,24)22-13-20(14-22)21-10-9-18-7-2-3-8-19(18)12-21/h2-8,11,20H,9-10,12-15H2,1H3
InChIKeyGDFIORPTXDTSGC-UHFFFAOYSA-N
MW356.49 g/mol
LogP2.57
Rot. Bonds4

About 2-[1-[(3-methylphenyl)methylsulfonyl]azetidin-3-yl]-3,4-dihydro-1H-isoquinoline

2-[1-[(3-methylphenyl)methylsulfonyl]azetidin-3-yl]-3,4-dihydro-1H-isoquinoline (PubChem CID 121153655) has the molecular formula C20H24N2O2S and a molecular weight of 356.49 g/mol. Its IUPAC name is 2-[1-[(3-methylphenyl)methylsulfonyl]azetidin-3-yl]-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name2-[1-[(3-methylphenyl)methylsulfonyl]azetidin-3-yl]-3,4-dihydro-1H-isoquinoline
PubChem CID121153655
Molecular FormulaC20H24N2O2S
Molecular Weight356.49 g/mol
Exact Mass356.16
IUPAC Name2-[1-[(3-methylphenyl)methylsulfonyl]azetidin-3-yl]-3,4-dihydro-1H-isoquinoline
SMILESCc1cccc(CS(=O)(=O)N2CC(N3CCc4ccccc4C3)C2)c1
InChIInChI=1S/C20H24N2O2S/c1-16-5-4-6-17(11-16)15-25(23,24)22-13-20(14-22)21-10-9-18-7-2-3-8-19(18)12-21/h2-8,11,20H,9-10,12-15H2,1H3
InChIKeyGDFIORPTXDTSGC-UHFFFAOYSA-N
XLogP2.57
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.49
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-ethylsulfonyl-4-[(3-methylphenyl)methylsulfonyl]piperazine
CID 110819012
3-methyl-2-[(3-methylphenyl)methylsulfonyl]-3,4-dihydro-1H-isoquinoline
CID 110750687
2-(1-pyrrolidin-1-ylsulfonylazetidin-3-yl)-3,4-dihydro-1H-isoquinoline
CID 121153744
2-[1-(3-chloro-2-methylphenyl)sulfonylazetidin-3-yl]-3,4-dihydro-1H-isoquinoline
CID 121153678
2-[1-(3-chloro-4-methylphenyl)sulfonylazetidin-3-yl]-3,4-dihydro-1H-isoquinoline
CID 121153679
2,3-dihydroindol-1-yl-[1-[(3-methylphenyl)methylsulfonyl]piperidin-4-yl]methanone
CID 38006990
(3R)-3-methyl-1-[(3-methylphenyl)methylsulfonyl]piperazine
CID 124619149
(3S,4R)-1-[(3-methylphenyl)methylsulfonyl]-4-phenylpyrrolidin-3-amine
CID 120766618
2-[(3S)-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]-3,4-dihydro-1H-isoquinoline
CID 124709196
3-(benzenesulfonyl)-1-[(3-methylphenyl)methylsulfonyl]pyrrolidine
CID 90584961
1-[(3-methylphenyl)methylsulfonyl]piperidin-3-amine;hydrochloride
CID 119959520
2-[1-(4-methoxy-3-methylphenyl)sulfonylazetidin-3-yl]-3,4-dihydro-1H-isoquinoline
CID 121153674

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(3-methylphenyl)methylsulfonyl]azetidin-3-yl]-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 2-[1-[(3-methylphenyl)methylsulfonyl]azetidin-3-yl]-3,4-dihydro-1H-isoquinoline (CID 121153655) is 2-[1-[(3-methylphenyl)methylsulfonyl]azetidin-3-yl]-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 2-[1-[(3-methylphenyl)methylsulfonyl]azetidin-3-yl]-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 2-[1-[(3-methylphenyl)methylsulfonyl]azetidin-3-yl]-3,4-dihydro-1H-isoquinoline is Cc1cccc(CS(=O)(=O)N2CC(N3CCc4ccccc4C3)C2)c1.
What is the InChIKey of 2-[1-[(3-methylphenyl)methylsulfonyl]azetidin-3-yl]-3,4-dihydro-1H-isoquinoline?
The InChIKey is GDFIORPTXDTSGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O2S/c1-16-5-4-6-17(11-16)15-25(23,24)22-13-20(14-22)21-10-9-18-7-2-3-8-19(18)12-21/h2-8,11,20H,9-10,12-15H2,1H3.
What are the key properties of 2-[1-[(3-methylphenyl)methylsulfonyl]azetidin-3-yl]-3,4-dihydro-1H-isoquinoline?
2-[1-[(3-methylphenyl)methylsulfonyl]azetidin-3-yl]-3,4-dihydro-1H-isoquinoline has a molecular weight of 356.49 g/mol, XLogP of 2.57, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(3-methylphenyl)methylsulfonyl]azetidin-3-yl]-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 121153655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).