1-(azetidin-3-ylmethylsulfonyl)-3,4-dihydro-2H-quinoline

C13H18N2O2S — CID 115049583

IUPAC1-(azetidin-3-ylmethylsulfonyl)-3,4-dihydro-2H-quinoline
SMILESO=S(=O)(CC1CNC1)N1CCCc2ccccc21
InChIInChI=1S/C13H18N2O2S/c16-18(17,10-11-8-14-9-11)15-7-3-5-12-4-1-2-6-13(12)15/h1-2,4,6,11,14H,3,5,7-10H2
InChIKeyVJNDYGDGSYIVMS-UHFFFAOYSA-N
MW266.37 g/mol
LogP0.99
Rot. Bonds3

About 1-(azetidin-3-ylmethylsulfonyl)-3,4-dihydro-2H-quinoline

1-(azetidin-3-ylmethylsulfonyl)-3,4-dihydro-2H-quinoline (PubChem CID 115049583) has the molecular formula C13H18N2O2S and a molecular weight of 266.37 g/mol. Its IUPAC name is 1-(azetidin-3-ylmethylsulfonyl)-3,4-dihydro-2H-quinoline.

Molecular Properties

Compound Name1-(azetidin-3-ylmethylsulfonyl)-3,4-dihydro-2H-quinoline
PubChem CID115049583
Molecular FormulaC13H18N2O2S
Molecular Weight266.37 g/mol
Exact Mass266.11
IUPAC Name1-(azetidin-3-ylmethylsulfonyl)-3,4-dihydro-2H-quinoline
SMILESO=S(=O)(CC1CNC1)N1CCCc2ccccc21
InChIInChI=1S/C13H18N2O2S/c16-18(17,10-11-8-14-9-11)15-7-3-5-12-4-1-2-6-13(12)15/h1-2,4,6,11,14H,3,5,7-10H2
InChIKeyVJNDYGDGSYIVMS-UHFFFAOYSA-N
XLogP0.99
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.37
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-(azetidin-3-yl)ethylsulfonyl]-2,3-dihydroindole
CID 115049579
1-(cyclopropylmethylsulfonyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine
CID 64989312
1-methylsulfonyl-3,4-dihydro-2H-quinoline
CID 669103
1-(trifluoromethylsulfonyl)-3,4-dihydro-2H-quinoline
CID 15836554
1-(3,4-dihydro-2H-quinolin-1-yl)-3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)propan-1-one
CID 110342860
N-benzyl-3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)propanamide
CID 110342823
1-(4-methylpiperazin-1-yl)sulfonyl-3,4-dihydro-2H-quinoline
CID 110865622
2-(azetidin-3-ylmethylsulfanyl)-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 66287794
N-benzyl-3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-methylpropanamide
CID 110342828
3-methyl-1-(piperidin-4-ylmethylsulfonyl)-3,4-dihydro-2H-quinoline
CID 63539873
1-(3,4-dihydro-2H-quinolin-1-yl)-2-piperidin-3-ylethanone
CID 62690706
1-(3-methylpiperidin-1-yl)sulfonyl-3,4-dihydro-2H-quinoline
CID 110865729

Frequently Asked Questions

What is the IUPAC name of 1-(azetidin-3-ylmethylsulfonyl)-3,4-dihydro-2H-quinoline?
The IUPAC name of 1-(azetidin-3-ylmethylsulfonyl)-3,4-dihydro-2H-quinoline (CID 115049583) is 1-(azetidin-3-ylmethylsulfonyl)-3,4-dihydro-2H-quinoline.
What is the SMILES notation for 1-(azetidin-3-ylmethylsulfonyl)-3,4-dihydro-2H-quinoline?
The canonical SMILES for 1-(azetidin-3-ylmethylsulfonyl)-3,4-dihydro-2H-quinoline is O=S(=O)(CC1CNC1)N1CCCc2ccccc21.
What is the InChIKey of 1-(azetidin-3-ylmethylsulfonyl)-3,4-dihydro-2H-quinoline?
The InChIKey is VJNDYGDGSYIVMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2S/c16-18(17,10-11-8-14-9-11)15-7-3-5-12-4-1-2-6-13(12)15/h1-2,4,6,11,14H,3,5,7-10H2.
What are the key properties of 1-(azetidin-3-ylmethylsulfonyl)-3,4-dihydro-2H-quinoline?
1-(azetidin-3-ylmethylsulfonyl)-3,4-dihydro-2H-quinoline has a molecular weight of 266.37 g/mol, XLogP of 0.99, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azetidin-3-ylmethylsulfonyl)-3,4-dihydro-2H-quinoline is sourced from PubChem (CID 115049583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).