1-(3-chloro-7,8-dihydro-5H-1,6-naphthyridin-6-yl)-2-(4-methylsulfonylphenyl)ethanone

C17H17ClN2O3S — CID 46965556

IUPAC1-(3-chloro-7,8-dihydro-5H-1,6-naphthyridin-6-yl)-2-(4-methylsulfonylphenyl)ethanone
SMILESCS(=O)(=O)c1ccc(CC(=O)N2CCc3ncc(Cl)cc3C2)cc1
InChIInChI=1S/C17H17ClN2O3S/c1-24(22,23)15-4-2-12(3-5-15)8-17(21)20-7-6-16-13(11-20)9-14(18)10-19-16/h2-5,9-10H,6-8,11H2,1H3
InChIKeyZBIUOCDGEBNKPW-UHFFFAOYSA-N
MW364.85 g/mol
LogP2.27
Rot. Bonds3

About 1-(3-chloro-7,8-dihydro-5H-1,6-naphthyridin-6-yl)-2-(4-methylsulfonylphenyl)ethanone

1-(3-chloro-7,8-dihydro-5H-1,6-naphthyridin-6-yl)-2-(4-methylsulfonylphenyl)ethanone (PubChem CID 46965556) has the molecular formula C17H17ClN2O3S and a molecular weight of 364.85 g/mol. Its IUPAC name is 1-(3-chloro-7,8-dihydro-5H-1,6-naphthyridin-6-yl)-2-(4-methylsulfonylphenyl)ethanone.

Molecular Properties

Compound Name1-(3-chloro-7,8-dihydro-5H-1,6-naphthyridin-6-yl)-2-(4-methylsulfonylphenyl)ethanone
PubChem CID46965556
Molecular FormulaC17H17ClN2O3S
Molecular Weight364.85 g/mol
Exact Mass364.06
IUPAC Name1-(3-chloro-7,8-dihydro-5H-1,6-naphthyridin-6-yl)-2-(4-methylsulfonylphenyl)ethanone
SMILESCS(=O)(=O)c1ccc(CC(=O)N2CCc3ncc(Cl)cc3C2)cc1
InChIInChI=1S/C17H17ClN2O3S/c1-24(22,23)15-4-2-12(3-5-15)8-17(21)20-7-6-16-13(11-20)9-14(18)10-19-16/h2-5,9-10H,6-8,11H2,1H3
InChIKeyZBIUOCDGEBNKPW-UHFFFAOYSA-N
XLogP2.27
TPSA67.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.85
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-chlorophenyl)-1-(7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)ethanone
CID 90620885
1-(4-methylpiperazin-1-yl)-2-(4-methylsulfonylphenyl)ethanone
CID 110771273
1-(7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-2-(4-methoxyphenyl)ethanone
CID 90620879
2-(3,4-dichlorophenyl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 2440562
1-(3-chloro-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-2,2-dimethylpropan-1-one
CID 126750368
1-[2-(4-chlorophenyl)acetyl]pyrrolidin-3-one
CID 112536046
1-[2-(6-chloropyridine-3-carbonyl)pyrazolidin-1-yl]-2-(4-methylsulfonylphenyl)ethanone
CID 3845276
(3-chloro-7,8-dihydro-5H-1,6-naphthyridin-6-yl)-(1,1-dioxothiolan-3-yl)methanone
CID 110221397
2-[2-(4-ethoxyphenyl)acetyl]-3,4-dihydro-1H-isoquinoline-7-sulfonamide
CID 110294085
2-[2-(4-fluorophenyl)acetyl]-N-methyl-3,4-dihydro-1H-isoquinoline-7-sulfonamide
CID 110644286
1-(3-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl)-2-(4-methylphenyl)ethanone
CID 112533024
2-(4-methylsulfonylphenyl)-1-spiro[4,5-dihydro-1H-cyclopenta[d]pyrazole-6,3'-piperidine]-1'-ylethanone
CID 138810637

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-7,8-dihydro-5H-1,6-naphthyridin-6-yl)-2-(4-methylsulfonylphenyl)ethanone?
The IUPAC name of 1-(3-chloro-7,8-dihydro-5H-1,6-naphthyridin-6-yl)-2-(4-methylsulfonylphenyl)ethanone (CID 46965556) is 1-(3-chloro-7,8-dihydro-5H-1,6-naphthyridin-6-yl)-2-(4-methylsulfonylphenyl)ethanone.
What is the SMILES notation for 1-(3-chloro-7,8-dihydro-5H-1,6-naphthyridin-6-yl)-2-(4-methylsulfonylphenyl)ethanone?
The canonical SMILES for 1-(3-chloro-7,8-dihydro-5H-1,6-naphthyridin-6-yl)-2-(4-methylsulfonylphenyl)ethanone is CS(=O)(=O)c1ccc(CC(=O)N2CCc3ncc(Cl)cc3C2)cc1.
What is the InChIKey of 1-(3-chloro-7,8-dihydro-5H-1,6-naphthyridin-6-yl)-2-(4-methylsulfonylphenyl)ethanone?
The InChIKey is ZBIUOCDGEBNKPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN2O3S/c1-24(22,23)15-4-2-12(3-5-15)8-17(21)20-7-6-16-13(11-20)9-14(18)10-19-16/h2-5,9-10H,6-8,11H2,1H3.
What are the key properties of 1-(3-chloro-7,8-dihydro-5H-1,6-naphthyridin-6-yl)-2-(4-methylsulfonylphenyl)ethanone?
1-(3-chloro-7,8-dihydro-5H-1,6-naphthyridin-6-yl)-2-(4-methylsulfonylphenyl)ethanone has a molecular weight of 364.85 g/mol, XLogP of 2.27, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-7,8-dihydro-5H-1,6-naphthyridin-6-yl)-2-(4-methylsulfonylphenyl)ethanone is sourced from PubChem (CID 46965556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).