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

C18H19NO3S — CID 6458098

IUPAC3-(benzenesulfonyl)-1-(3,4-dihydro-2H-quinolin-1-yl)propan-1-one
SMILESO=C(CCS(=O)(=O)c1ccccc1)N1CCCc2ccccc21
InChIInChI=1S/C18H19NO3S/c20-18(12-14-23(21,22)16-9-2-1-3-10-16)19-13-6-8-15-7-4-5-11-17(15)19/h1-5,7,9-11H,6,8,12-14H2
InChIKeyNJLGMWUUELXFKA-UHFFFAOYSA-N
MW329.42 g/mol
LogP2.83
Rot. Bonds4

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

3-(benzenesulfonyl)-1-(3,4-dihydro-2H-quinolin-1-yl)propan-1-one (PubChem CID 6458098) has the molecular formula C18H19NO3S and a molecular weight of 329.42 g/mol. Its IUPAC name is 3-(benzenesulfonyl)-1-(3,4-dihydro-2H-quinolin-1-yl)propan-1-one.

Molecular Properties

Compound Name3-(benzenesulfonyl)-1-(3,4-dihydro-2H-quinolin-1-yl)propan-1-one
PubChem CID6458098
Molecular FormulaC18H19NO3S
Molecular Weight329.42 g/mol
Exact Mass329.11
IUPAC Name3-(benzenesulfonyl)-1-(3,4-dihydro-2H-quinolin-1-yl)propan-1-one
SMILESO=C(CCS(=O)(=O)c1ccccc1)N1CCCc2ccccc21
InChIInChI=1S/C18H19NO3S/c20-18(12-14-23(21,22)16-9-2-1-3-10-16)19-13-6-8-15-7-4-5-11-17(15)19/h1-5,7,9-11H,6,8,12-14H2
InChIKeyNJLGMWUUELXFKA-UHFFFAOYSA-N
XLogP2.83
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.42
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfonyl)-1-(3,4-dihydro-2H-quinolin-1-yl)propan-1-one?
The IUPAC name of 3-(benzenesulfonyl)-1-(3,4-dihydro-2H-quinolin-1-yl)propan-1-one (CID 6458098) is 3-(benzenesulfonyl)-1-(3,4-dihydro-2H-quinolin-1-yl)propan-1-one.
What is the SMILES notation for 3-(benzenesulfonyl)-1-(3,4-dihydro-2H-quinolin-1-yl)propan-1-one?
The canonical SMILES for 3-(benzenesulfonyl)-1-(3,4-dihydro-2H-quinolin-1-yl)propan-1-one is O=C(CCS(=O)(=O)c1ccccc1)N1CCCc2ccccc21.
What is the InChIKey of 3-(benzenesulfonyl)-1-(3,4-dihydro-2H-quinolin-1-yl)propan-1-one?
The InChIKey is NJLGMWUUELXFKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO3S/c20-18(12-14-23(21,22)16-9-2-1-3-10-16)19-13-6-8-15-7-4-5-11-17(15)19/h1-5,7,9-11H,6,8,12-14H2.
What are the key properties of 3-(benzenesulfonyl)-1-(3,4-dihydro-2H-quinolin-1-yl)propan-1-one?
3-(benzenesulfonyl)-1-(3,4-dihydro-2H-quinolin-1-yl)propan-1-one has a molecular weight of 329.42 g/mol, XLogP of 2.83, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfonyl)-1-(3,4-dihydro-2H-quinolin-1-yl)propan-1-one is sourced from PubChem (CID 6458098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).