2-[1-(4-methoxy-3-methylphenyl)sulfonylazetidin-3-yl]-3,4-dihydro-1H-isoquinoline

C20H24N2O3S — CID 121153674

IUPAC2-[1-(4-methoxy-3-methylphenyl)sulfonylazetidin-3-yl]-3,4-dihydro-1H-isoquinoline
SMILESCOc1ccc(S(=O)(=O)N2CC(N3CCc4ccccc4C3)C2)cc1C
InChIInChI=1S/C20H24N2O3S/c1-15-11-19(7-8-20(15)25-2)26(23,24)22-13-18(14-22)21-10-9-16-5-3-4-6-17(16)12-21/h3-8,11,18H,9-10,12-14H2,1-2H3
InChIKeySTGBJKRAIQPGCY-UHFFFAOYSA-N
MW372.49 g/mol
LogP2.43
Rot. Bonds4

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

2-[1-(4-methoxy-3-methylphenyl)sulfonylazetidin-3-yl]-3,4-dihydro-1H-isoquinoline (PubChem CID 121153674) has the molecular formula C20H24N2O3S and a molecular weight of 372.49 g/mol. Its IUPAC name is 2-[1-(4-methoxy-3-methylphenyl)sulfonylazetidin-3-yl]-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name2-[1-(4-methoxy-3-methylphenyl)sulfonylazetidin-3-yl]-3,4-dihydro-1H-isoquinoline
PubChem CID121153674
Molecular FormulaC20H24N2O3S
Molecular Weight372.49 g/mol
Exact Mass372.15
IUPAC Name2-[1-(4-methoxy-3-methylphenyl)sulfonylazetidin-3-yl]-3,4-dihydro-1H-isoquinoline
SMILESCOc1ccc(S(=O)(=O)N2CC(N3CCc4ccccc4C3)C2)cc1C
InChIInChI=1S/C20H24N2O3S/c1-15-11-19(7-8-20(15)25-2)26(23,24)22-13-18(14-22)21-10-9-16-5-3-4-6-17(16)12-21/h3-8,11,18H,9-10,12-14H2,1-2H3
InChIKeySTGBJKRAIQPGCY-UHFFFAOYSA-N
XLogP2.43
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.49
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[1-(3-chloro-4-methylphenyl)sulfonylazetidin-3-yl]-3,4-dihydro-1H-isoquinoline
CID 121153679
methyl 4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]sulfonylbenzoate
CID 121153702
2-[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)azetidin-3-yl]-3,4-dihydro-1H-isoquinoline
CID 121153688
2-[(3S)-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]-3,4-dihydro-1H-isoquinoline
CID 124709196
1-(4-methoxy-3-methylphenyl)sulfonyl-2,3-dihydroindole
CID 2226308
2-(3-methyl-4-propan-2-yloxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline
CID 39616919
2-(1-pyridin-3-ylsulfonylazetidin-3-yl)-3,4-dihydro-1H-isoquinoline
CID 121153642
1,4-bis[(4-methoxy-3-methylphenyl)sulfonyl]-2-methylpiperazine
CID 4598462
5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-2-methoxybenzoic acid
CID 737522
(3S,4R)-1-(4-methoxy-3-methylphenyl)sulfonyl-4-phenylpyrrolidin-3-amine;hydrochloride
CID 120766926
2-(4-bromo-3-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline
CID 112770544
2-[1-(3-chloro-2-methylphenyl)sulfonylazetidin-3-yl]-3,4-dihydro-1H-isoquinoline
CID 121153678

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-methoxy-3-methylphenyl)sulfonylazetidin-3-yl]-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 2-[1-(4-methoxy-3-methylphenyl)sulfonylazetidin-3-yl]-3,4-dihydro-1H-isoquinoline (CID 121153674) is 2-[1-(4-methoxy-3-methylphenyl)sulfonylazetidin-3-yl]-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 2-[1-(4-methoxy-3-methylphenyl)sulfonylazetidin-3-yl]-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 2-[1-(4-methoxy-3-methylphenyl)sulfonylazetidin-3-yl]-3,4-dihydro-1H-isoquinoline is COc1ccc(S(=O)(=O)N2CC(N3CCc4ccccc4C3)C2)cc1C.
What is the InChIKey of 2-[1-(4-methoxy-3-methylphenyl)sulfonylazetidin-3-yl]-3,4-dihydro-1H-isoquinoline?
The InChIKey is STGBJKRAIQPGCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O3S/c1-15-11-19(7-8-20(15)25-2)26(23,24)22-13-18(14-22)21-10-9-16-5-3-4-6-17(16)12-21/h3-8,11,18H,9-10,12-14H2,1-2H3.
What are the key properties of 2-[1-(4-methoxy-3-methylphenyl)sulfonylazetidin-3-yl]-3,4-dihydro-1H-isoquinoline?
2-[1-(4-methoxy-3-methylphenyl)sulfonylazetidin-3-yl]-3,4-dihydro-1H-isoquinoline has a molecular weight of 372.49 g/mol, XLogP of 2.43, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-methoxy-3-methylphenyl)sulfonylazetidin-3-yl]-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 121153674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).