3-benzylsulfonyl-1-(3,4-dihydro-2H-quinolin-1-yl)propan-1-one

C19H21NO3S — CID 2231616

IUPAC3-benzylsulfonyl-1-(3,4-dihydro-2H-quinolin-1-yl)propan-1-one
SMILESO=C(CCS(=O)(=O)Cc1ccccc1)N1CCCc2ccccc21
InChIInChI=1S/C19H21NO3S/c21-19(20-13-6-10-17-9-4-5-11-18(17)20)12-14-24(22,23)15-16-7-2-1-3-8-16/h1-5,7-9,11H,6,10,12-15H2
InChIKeyCTJNJQSSPLZKJY-UHFFFAOYSA-N
MW343.45 g/mol
LogP2.97
Rot. Bonds5

About 3-benzylsulfonyl-1-(3,4-dihydro-2H-quinolin-1-yl)propan-1-one

3-benzylsulfonyl-1-(3,4-dihydro-2H-quinolin-1-yl)propan-1-one (PubChem CID 2231616) has the molecular formula C19H21NO3S and a molecular weight of 343.45 g/mol. Its IUPAC name is 3-benzylsulfonyl-1-(3,4-dihydro-2H-quinolin-1-yl)propan-1-one.

Molecular Properties

Compound Name3-benzylsulfonyl-1-(3,4-dihydro-2H-quinolin-1-yl)propan-1-one
PubChem CID2231616
Molecular FormulaC19H21NO3S
Molecular Weight343.45 g/mol
Exact Mass343.12
IUPAC Name3-benzylsulfonyl-1-(3,4-dihydro-2H-quinolin-1-yl)propan-1-one
SMILESO=C(CCS(=O)(=O)Cc1ccccc1)N1CCCc2ccccc21
InChIInChI=1S/C19H21NO3S/c21-19(20-13-6-10-17-9-4-5-11-18(17)20)12-14-24(22,23)15-16-7-2-1-3-8-16/h1-5,7-9,11H,6,10,12-15H2
InChIKeyCTJNJQSSPLZKJY-UHFFFAOYSA-N
XLogP2.97
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.45
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-benzylsulfonyl-1-(3,4-dihydro-2H-quinolin-1-yl)propan-1-one?
The IUPAC name of 3-benzylsulfonyl-1-(3,4-dihydro-2H-quinolin-1-yl)propan-1-one (CID 2231616) is 3-benzylsulfonyl-1-(3,4-dihydro-2H-quinolin-1-yl)propan-1-one.
What is the SMILES notation for 3-benzylsulfonyl-1-(3,4-dihydro-2H-quinolin-1-yl)propan-1-one?
The canonical SMILES for 3-benzylsulfonyl-1-(3,4-dihydro-2H-quinolin-1-yl)propan-1-one is O=C(CCS(=O)(=O)Cc1ccccc1)N1CCCc2ccccc21.
What is the InChIKey of 3-benzylsulfonyl-1-(3,4-dihydro-2H-quinolin-1-yl)propan-1-one?
The InChIKey is CTJNJQSSPLZKJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO3S/c21-19(20-13-6-10-17-9-4-5-11-18(17)20)12-14-24(22,23)15-16-7-2-1-3-8-16/h1-5,7-9,11H,6,10,12-15H2.
What are the key properties of 3-benzylsulfonyl-1-(3,4-dihydro-2H-quinolin-1-yl)propan-1-one?
3-benzylsulfonyl-1-(3,4-dihydro-2H-quinolin-1-yl)propan-1-one has a molecular weight of 343.45 g/mol, XLogP of 2.97, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzylsulfonyl-1-(3,4-dihydro-2H-quinolin-1-yl)propan-1-one is sourced from PubChem (CID 2231616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).