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

C19H21ClN2O2S — CID 121153678

IUPAC2-[1-(3-chloro-2-methylphenyl)sulfonylazetidin-3-yl]-3,4-dihydro-1H-isoquinoline
SMILESCc1c(Cl)cccc1S(=O)(=O)N1CC(N2CCc3ccccc3C2)C1
InChIInChI=1S/C19H21ClN2O2S/c1-14-18(20)7-4-8-19(14)25(23,24)22-12-17(13-22)21-10-9-15-5-2-3-6-16(15)11-21/h2-8,17H,9-13H2,1H3
InChIKeyHJOKXWRCHAHEMR-UHFFFAOYSA-N
MW376.91 g/mol
LogP3.08
Rot. Bonds3

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

2-[1-(3-chloro-2-methylphenyl)sulfonylazetidin-3-yl]-3,4-dihydro-1H-isoquinoline (PubChem CID 121153678) has the molecular formula C19H21ClN2O2S and a molecular weight of 376.91 g/mol. Its IUPAC name is 2-[1-(3-chloro-2-methylphenyl)sulfonylazetidin-3-yl]-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name2-[1-(3-chloro-2-methylphenyl)sulfonylazetidin-3-yl]-3,4-dihydro-1H-isoquinoline
PubChem CID121153678
Molecular FormulaC19H21ClN2O2S
Molecular Weight376.91 g/mol
Exact Mass376.10
IUPAC Name2-[1-(3-chloro-2-methylphenyl)sulfonylazetidin-3-yl]-3,4-dihydro-1H-isoquinoline
SMILESCc1c(Cl)cccc1S(=O)(=O)N1CC(N2CCc3ccccc3C2)C1
InChIInChI=1S/C19H21ClN2O2S/c1-14-18(20)7-4-8-19(14)25(23,24)22-12-17(13-22)21-10-9-15-5-2-3-6-16(15)11-21/h2-8,17H,9-13H2,1H3
InChIKeyHJOKXWRCHAHEMR-UHFFFAOYSA-N
XLogP3.08
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.91
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[1-(3-chloro-4-methylphenyl)sulfonylazetidin-3-yl]-3,4-dihydro-1H-isoquinoline
CID 121153679
1-[1-(3-chloro-2-methylphenyl)sulfonylazetidin-3-yl]piperidine-4-carboxamide
CID 121154164
2-(1-pyrrolidin-1-ylsulfonylazetidin-3-yl)-3,4-dihydro-1H-isoquinoline
CID 121153744
1-[1-(3-chloro-2-methylphenyl)sulfonylazetidin-3-yl]triazole
CID 91625250
(2-chlorophenyl)-[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]methanone
CID 121017117
2-[1-(4-methoxy-3-methylphenyl)sulfonylazetidin-3-yl]-3,4-dihydro-1H-isoquinoline
CID 121153674
1-(3-chloro-2-methylphenyl)sulfonyl-4-propan-2-ylpiperazine
CID 47203381
2-[(3S)-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]-3,4-dihydro-1H-isoquinoline
CID 124709196
2-(1-pyridin-3-ylsulfonylazetidin-3-yl)-3,4-dihydro-1H-isoquinoline
CID 121153642
2-[1-[(3-methylphenyl)methylsulfonyl]azetidin-3-yl]-3,4-dihydro-1H-isoquinoline
CID 121153655
methyl 4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]sulfonylbenzoate
CID 121153702
1-(3-chloro-2-methylphenyl)sulfonyl-4-phenylpiperazine
CID 11951648

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-chloro-2-methylphenyl)sulfonylazetidin-3-yl]-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 2-[1-(3-chloro-2-methylphenyl)sulfonylazetidin-3-yl]-3,4-dihydro-1H-isoquinoline (CID 121153678) is 2-[1-(3-chloro-2-methylphenyl)sulfonylazetidin-3-yl]-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 2-[1-(3-chloro-2-methylphenyl)sulfonylazetidin-3-yl]-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 2-[1-(3-chloro-2-methylphenyl)sulfonylazetidin-3-yl]-3,4-dihydro-1H-isoquinoline is Cc1c(Cl)cccc1S(=O)(=O)N1CC(N2CCc3ccccc3C2)C1.
What is the InChIKey of 2-[1-(3-chloro-2-methylphenyl)sulfonylazetidin-3-yl]-3,4-dihydro-1H-isoquinoline?
The InChIKey is HJOKXWRCHAHEMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN2O2S/c1-14-18(20)7-4-8-19(14)25(23,24)22-12-17(13-22)21-10-9-15-5-2-3-6-16(15)11-21/h2-8,17H,9-13H2,1H3.
What are the key properties of 2-[1-(3-chloro-2-methylphenyl)sulfonylazetidin-3-yl]-3,4-dihydro-1H-isoquinoline?
2-[1-(3-chloro-2-methylphenyl)sulfonylazetidin-3-yl]-3,4-dihydro-1H-isoquinoline has a molecular weight of 376.91 g/mol, XLogP of 3.08, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-chloro-2-methylphenyl)sulfonylazetidin-3-yl]-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 121153678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).