1-(3-bromo-4-methoxyphenyl)-2-(1,1-dioxo-1,4-thiazinan-4-yl)ethanone

C13H16BrNO4S — CID 43796996

IUPAC1-(3-bromo-4-methoxyphenyl)-2-(1,1-dioxo-1,4-thiazinan-4-yl)ethanone
SMILESCOc1ccc(C(=O)CN2CCS(=O)(=O)CC2)cc1Br
InChIInChI=1S/C13H16BrNO4S/c1-19-13-3-2-10(8-11(13)14)12(16)9-15-4-6-20(17,18)7-5-15/h2-3,8H,4-7,9H2,1H3
InChIKeyLWOKGILVEUNQCQ-UHFFFAOYSA-N
MW362.25 g/mol
LogP1.37
Rot. Bonds4

About 1-(3-bromo-4-methoxyphenyl)-2-(1,1-dioxo-1,4-thiazinan-4-yl)ethanone

1-(3-bromo-4-methoxyphenyl)-2-(1,1-dioxo-1,4-thiazinan-4-yl)ethanone (PubChem CID 43796996) has the molecular formula C13H16BrNO4S and a molecular weight of 362.25 g/mol. Its IUPAC name is 1-(3-bromo-4-methoxyphenyl)-2-(1,1-dioxo-1,4-thiazinan-4-yl)ethanone.

Molecular Properties

Compound Name1-(3-bromo-4-methoxyphenyl)-2-(1,1-dioxo-1,4-thiazinan-4-yl)ethanone
PubChem CID43796996
Molecular FormulaC13H16BrNO4S
Molecular Weight362.25 g/mol
Exact Mass361.00
IUPAC Name1-(3-bromo-4-methoxyphenyl)-2-(1,1-dioxo-1,4-thiazinan-4-yl)ethanone
SMILESCOc1ccc(C(=O)CN2CCS(=O)(=O)CC2)cc1Br
InChIInChI=1S/C13H16BrNO4S/c1-19-13-3-2-10(8-11(13)14)12(16)9-15-4-6-20(17,18)7-5-15/h2-3,8H,4-7,9H2,1H3
InChIKeyLWOKGILVEUNQCQ-UHFFFAOYSA-N
XLogP1.37
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.25
LogP ≤ 51.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-(3-bromo-4-methoxyphenyl)-2-oxoethyl]piperidin-4-one
CID 62050465
1-(3-bromo-4-methoxyphenyl)-2-(3-hydroxypiperidin-1-yl)ethanone
CID 60680649
1-(3-bromo-4-methoxyphenyl)-2-[3-(dimethylamino)pyrrolidin-1-yl]ethanone
CID 63165013
1-(3-bromo-4-methoxyphenyl)-2-(3,3,4-trimethylpiperazin-1-yl)ethanone
CID 63634797
1-(3-amino-4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)ethanone
CID 82164279
2-(1,1-dioxo-1,4-thiazinan-4-yl)-1-(4-methylphenyl)ethanone
CID 43797011
2-bromo-1-(3-bromo-4-methoxyphenyl)ethanone
CID 2756849
1-(3-bromo-4-methoxyphenyl)-2-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)ethanone
CID 63764057
1-(3-bromo-4-methoxyphenyl)-2-methoxyethanone
CID 43799540
1-(3-chloro-4-methoxyphenyl)-2-pyrrolidin-1-ylethanone
CID 43227598
2-(4-acetylpiperazin-1-yl)-1-(3,4-dimethoxyphenyl)ethanone
CID 110368777
2-(1,1-dioxo-1,4-thiazinan-4-yl)-1-(4-fluorophenyl)ethanone
CID 43797022

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-4-methoxyphenyl)-2-(1,1-dioxo-1,4-thiazinan-4-yl)ethanone?
The IUPAC name of 1-(3-bromo-4-methoxyphenyl)-2-(1,1-dioxo-1,4-thiazinan-4-yl)ethanone (CID 43796996) is 1-(3-bromo-4-methoxyphenyl)-2-(1,1-dioxo-1,4-thiazinan-4-yl)ethanone.
What is the SMILES notation for 1-(3-bromo-4-methoxyphenyl)-2-(1,1-dioxo-1,4-thiazinan-4-yl)ethanone?
The canonical SMILES for 1-(3-bromo-4-methoxyphenyl)-2-(1,1-dioxo-1,4-thiazinan-4-yl)ethanone is COc1ccc(C(=O)CN2CCS(=O)(=O)CC2)cc1Br.
What is the InChIKey of 1-(3-bromo-4-methoxyphenyl)-2-(1,1-dioxo-1,4-thiazinan-4-yl)ethanone?
The InChIKey is LWOKGILVEUNQCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO4S/c1-19-13-3-2-10(8-11(13)14)12(16)9-15-4-6-20(17,18)7-5-15/h2-3,8H,4-7,9H2,1H3.
What are the key properties of 1-(3-bromo-4-methoxyphenyl)-2-(1,1-dioxo-1,4-thiazinan-4-yl)ethanone?
1-(3-bromo-4-methoxyphenyl)-2-(1,1-dioxo-1,4-thiazinan-4-yl)ethanone has a molecular weight of 362.25 g/mol, XLogP of 1.37, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-4-methoxyphenyl)-2-(1,1-dioxo-1,4-thiazinan-4-yl)ethanone is sourced from PubChem (CID 43796996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).