1-[2-chloro-4-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)phenyl]ethanone

C13H16ClNO3S — CID 102883913

IUPAC1-[2-chloro-4-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)phenyl]ethanone
SMILESCC(=O)c1ccc(N2CCS(=O)(=O)CC2C)cc1Cl
InChIInChI=1S/C13H16ClNO3S/c1-9-8-19(17,18)6-5-15(9)11-3-4-12(10(2)16)13(14)7-11/h3-4,7,9H,5-6,8H2,1-2H3
InChIKeyWJHBPYXZIITMSE-UHFFFAOYSA-N
MW301.80 g/mol
LogP2.17
Rot. Bonds2

About 1-[2-chloro-4-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)phenyl]ethanone

1-[2-chloro-4-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)phenyl]ethanone (PubChem CID 102883913) has the molecular formula C13H16ClNO3S and a molecular weight of 301.80 g/mol. Its IUPAC name is 1-[2-chloro-4-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)phenyl]ethanone.

Molecular Properties

Compound Name1-[2-chloro-4-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)phenyl]ethanone
PubChem CID102883913
Molecular FormulaC13H16ClNO3S
Molecular Weight301.80 g/mol
Exact Mass301.05
IUPAC Name1-[2-chloro-4-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)phenyl]ethanone
SMILESCC(=O)c1ccc(N2CCS(=O)(=O)CC2C)cc1Cl
InChIInChI=1S/C13H16ClNO3S/c1-9-8-19(17,18)6-5-15(9)11-3-4-12(10(2)16)13(14)7-11/h3-4,7,9H,5-6,8H2,1-2H3
InChIKeyWJHBPYXZIITMSE-UHFFFAOYSA-N
XLogP2.17
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.80
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[2-chloro-4-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)phenyl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)pyridine-2-carboxylic acid
CID 102883871
2-methyl-4-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)aniline
CID 102882558
2-methyl-5-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)aniline
CID 102882565
6-chloro-2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)pyridine-3-carboxylic acid
CID 102883883
2-(1-hydroxyethyl)-5-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)phenol
CID 102884585
(2-chloro-5-hydroxyphenyl)-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methanone
CID 106502246
1-[2-chloro-4-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)phenyl]ethanone
CID 79921870
2-chloro-4-(2,4-dimethylpiperidin-1-yl)benzoic acid
CID 62946232
1-(2,4-dichlorophenyl)-2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)propan-1-one
CID 102884663
3-methyl-4-(3,5,6-trichloro-2-pyridinyl)-1,4-thiazinane 1,1-dioxide
CID 102885437
2-chloro-4-(2-methylpiperazin-1-yl)benzoic acid
CID 76853894
4-(6-chloro-2-pyridinyl)-3-methyl-1,4-thiazinane 1,1-dioxide
CID 102885503

Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-4-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)phenyl]ethanone?
The IUPAC name of 1-[2-chloro-4-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)phenyl]ethanone (CID 102883913) is 1-[2-chloro-4-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)phenyl]ethanone.
What is the SMILES notation for 1-[2-chloro-4-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)phenyl]ethanone?
The canonical SMILES for 1-[2-chloro-4-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)phenyl]ethanone is CC(=O)c1ccc(N2CCS(=O)(=O)CC2C)cc1Cl.
What is the InChIKey of 1-[2-chloro-4-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)phenyl]ethanone?
The InChIKey is WJHBPYXZIITMSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO3S/c1-9-8-19(17,18)6-5-15(9)11-3-4-12(10(2)16)13(14)7-11/h3-4,7,9H,5-6,8H2,1-2H3.
What are the key properties of 1-[2-chloro-4-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)phenyl]ethanone?
1-[2-chloro-4-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)phenyl]ethanone has a molecular weight of 301.80 g/mol, XLogP of 2.17, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-4-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)phenyl]ethanone is sourced from PubChem (CID 102883913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).