2-fluoro-6-[(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)sulfonyl]benzonitrile

C12H13FN2O4S2 — CID 103835705

IUPAC2-fluoro-6-[(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)sulfonyl]benzonitrile
SMILESCC1CS(=O)(=O)CCN1S(=O)(=O)c1cccc(F)c1C#N
InChIInChI=1S/C12H13FN2O4S2/c1-9-8-20(16,17)6-5-15(9)21(18,19)12-4-2-3-11(13)10(12)7-14/h2-4,9H,5-6,8H2,1H3
InChIKeyUDYNXDAONXPUKH-UHFFFAOYSA-N
MW332.38 g/mol
LogP0.50
Rot. Bonds2

About 2-fluoro-6-[(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)sulfonyl]benzonitrile

2-fluoro-6-[(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)sulfonyl]benzonitrile (PubChem CID 103835705) has the molecular formula C12H13FN2O4S2 and a molecular weight of 332.38 g/mol. Its IUPAC name is 2-fluoro-6-[(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)sulfonyl]benzonitrile.

Molecular Properties

Compound Name2-fluoro-6-[(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)sulfonyl]benzonitrile
PubChem CID103835705
Molecular FormulaC12H13FN2O4S2
Molecular Weight332.38 g/mol
Exact Mass332.03
IUPAC Name2-fluoro-6-[(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)sulfonyl]benzonitrile
SMILESCC1CS(=O)(=O)CCN1S(=O)(=O)c1cccc(F)c1C#N
InChIInChI=1S/C12H13FN2O4S2/c1-9-8-20(16,17)6-5-15(9)21(18,19)12-4-2-3-11(13)10(12)7-14/h2-4,9H,5-6,8H2,1H3
InChIKeyUDYNXDAONXPUKH-UHFFFAOYSA-N
XLogP0.50
TPSA95.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.38
LogP ≤ 50.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-fluoro-6-[(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)sulfonyl]benzonitrile 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

[2-fluoro-6-[(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)sulfonyl]phenyl]methanamine
CID 102883116
2-(3,4-dimethylpyrrolidin-1-yl)sulfonyl-6-fluorobenzonitrile
CID 79036980
2-fluoro-6-[(2R,5S)-5-(hydroxymethyl)-2-methylpiperidin-1-yl]sulfonylbenzonitrile
CID 97253290
2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-6-fluorobenzonitrile
CID 103931359
2-fluoro-6-[(3S)-3-methylpiperazin-1-yl]sulfonylbenzonitrile
CID 104976623
2-fluoro-6-(3-hydroxy-3-methylpyrrolidin-1-yl)sulfonylbenzonitrile
CID 103871431
(2S,4S)-1-(2-cyano-3-fluorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid
CID 64712507
5-methoxy-2-[(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)sulfonyl]aniline
CID 102882388
2-cyano-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-3-fluorobenzenesulfonamide
CID 107857417
5-bromo-2-methyl-3-[(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)sulfonyl]aniline
CID 102882366
1-[4-[(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)sulfonyl]phenyl]ethanamine
CID 102884344
2-[(3R)-3-(ethoxymethyl)piperidin-1-yl]sulfonyl-6-fluorobenzonitrile
CID 95781642

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-6-[(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)sulfonyl]benzonitrile?
The IUPAC name of 2-fluoro-6-[(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)sulfonyl]benzonitrile (CID 103835705) is 2-fluoro-6-[(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)sulfonyl]benzonitrile.
What is the SMILES notation for 2-fluoro-6-[(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)sulfonyl]benzonitrile?
The canonical SMILES for 2-fluoro-6-[(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)sulfonyl]benzonitrile is CC1CS(=O)(=O)CCN1S(=O)(=O)c1cccc(F)c1C#N.
What is the InChIKey of 2-fluoro-6-[(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)sulfonyl]benzonitrile?
The InChIKey is UDYNXDAONXPUKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN2O4S2/c1-9-8-20(16,17)6-5-15(9)21(18,19)12-4-2-3-11(13)10(12)7-14/h2-4,9H,5-6,8H2,1H3.
What are the key properties of 2-fluoro-6-[(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)sulfonyl]benzonitrile?
2-fluoro-6-[(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)sulfonyl]benzonitrile has a molecular weight of 332.38 g/mol, XLogP of 0.50, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-6-[(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)sulfonyl]benzonitrile is sourced from PubChem (CID 103835705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).