1-(1-methylsulfonyl-2-phenyl-3,6-dihydro-2H-pyridin-5-yl)ethanone

C14H17NO3S — CID 51359262

IUPAC1-(1-methylsulfonyl-2-phenyl-3,6-dihydro-2H-pyridin-5-yl)ethanone
SMILESCC(=O)C1=CCC(c2ccccc2)N(S(C)(=O)=O)C1
InChIInChI=1S/C14H17NO3S/c1-11(16)13-8-9-14(12-6-4-3-5-7-12)15(10-13)19(2,17)18/h3-8,14H,9-10H2,1-2H3
InChIKeyDBNSPAYKRCNJFB-UHFFFAOYSA-N
MW279.36 g/mol
LogP1.91
Rot. Bonds3

About 1-(1-methylsulfonyl-2-phenyl-3,6-dihydro-2H-pyridin-5-yl)ethanone

1-(1-methylsulfonyl-2-phenyl-3,6-dihydro-2H-pyridin-5-yl)ethanone (PubChem CID 51359262) has the molecular formula C14H17NO3S and a molecular weight of 279.36 g/mol. Its IUPAC name is 1-(1-methylsulfonyl-2-phenyl-3,6-dihydro-2H-pyridin-5-yl)ethanone.

Molecular Properties

Compound Name1-(1-methylsulfonyl-2-phenyl-3,6-dihydro-2H-pyridin-5-yl)ethanone
PubChem CID51359262
Molecular FormulaC14H17NO3S
Molecular Weight279.36 g/mol
Exact Mass279.09
IUPAC Name1-(1-methylsulfonyl-2-phenyl-3,6-dihydro-2H-pyridin-5-yl)ethanone
SMILESCC(=O)C1=CCC(c2ccccc2)N(S(C)(=O)=O)C1
InChIInChI=1S/C14H17NO3S/c1-11(16)13-8-9-14(12-6-4-3-5-7-12)15(10-13)19(2,17)18/h3-8,14H,9-10H2,1-2H3
InChIKeyDBNSPAYKRCNJFB-UHFFFAOYSA-N
XLogP1.91
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.36
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(1-methylsulfonyl-2-phenyl-3,6-dihydro-2H-pyridin-5-yl)ethanone?
The IUPAC name of 1-(1-methylsulfonyl-2-phenyl-3,6-dihydro-2H-pyridin-5-yl)ethanone (CID 51359262) is 1-(1-methylsulfonyl-2-phenyl-3,6-dihydro-2H-pyridin-5-yl)ethanone.
What is the SMILES notation for 1-(1-methylsulfonyl-2-phenyl-3,6-dihydro-2H-pyridin-5-yl)ethanone?
The canonical SMILES for 1-(1-methylsulfonyl-2-phenyl-3,6-dihydro-2H-pyridin-5-yl)ethanone is CC(=O)C1=CCC(c2ccccc2)N(S(C)(=O)=O)C1.
What is the InChIKey of 1-(1-methylsulfonyl-2-phenyl-3,6-dihydro-2H-pyridin-5-yl)ethanone?
The InChIKey is DBNSPAYKRCNJFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3S/c1-11(16)13-8-9-14(12-6-4-3-5-7-12)15(10-13)19(2,17)18/h3-8,14H,9-10H2,1-2H3.
What are the key properties of 1-(1-methylsulfonyl-2-phenyl-3,6-dihydro-2H-pyridin-5-yl)ethanone?
1-(1-methylsulfonyl-2-phenyl-3,6-dihydro-2H-pyridin-5-yl)ethanone has a molecular weight of 279.36 g/mol, XLogP of 1.91, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methylsulfonyl-2-phenyl-3,6-dihydro-2H-pyridin-5-yl)ethanone is sourced from PubChem (CID 51359262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).