4-(1,1-dioxothiazinan-2-yl)-N-[(2-fluorophenyl)methyl]-2,5-dimethylbenzenesulfonamide

C19H23FN2O4S2 — CID 39776073

IUPAC4-(1,1-dioxothiazinan-2-yl)-N-[(2-fluorophenyl)methyl]-2,5-dimethylbenzenesulfonamide
SMILESCc1cc(S(=O)(=O)NCc2ccccc2F)c(C)cc1N1CCCCS1(=O)=O
InChIInChI=1S/C19H23FN2O4S2/c1-14-12-19(28(25,26)21-13-16-7-3-4-8-17(16)20)15(2)11-18(14)22-9-5-6-10-27(22,23)24/h3-4,7-8,11-12,21H,5-6,9-10,13H2,1-2H3
InChIKeyURTPSGMYAPZNQF-UHFFFAOYSA-N
MW426.54 g/mol
LogP2.85
Rot. Bonds5

About 4-(1,1-dioxothiazinan-2-yl)-N-[(2-fluorophenyl)methyl]-2,5-dimethylbenzenesulfonamide

4-(1,1-dioxothiazinan-2-yl)-N-[(2-fluorophenyl)methyl]-2,5-dimethylbenzenesulfonamide (PubChem CID 39776073) has the molecular formula C19H23FN2O4S2 and a molecular weight of 426.54 g/mol. Its IUPAC name is 4-(1,1-dioxothiazinan-2-yl)-N-[(2-fluorophenyl)methyl]-2,5-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name4-(1,1-dioxothiazinan-2-yl)-N-[(2-fluorophenyl)methyl]-2,5-dimethylbenzenesulfonamide
PubChem CID39776073
Molecular FormulaC19H23FN2O4S2
Molecular Weight426.54 g/mol
Exact Mass426.11
IUPAC Name4-(1,1-dioxothiazinan-2-yl)-N-[(2-fluorophenyl)methyl]-2,5-dimethylbenzenesulfonamide
SMILESCc1cc(S(=O)(=O)NCc2ccccc2F)c(C)cc1N1CCCCS1(=O)=O
InChIInChI=1S/C19H23FN2O4S2/c1-14-12-19(28(25,26)21-13-16-7-3-4-8-17(16)20)15(2)11-18(14)22-9-5-6-10-27(22,23)24/h3-4,7-8,11-12,21H,5-6,9-10,13H2,1-2H3
InChIKeyURTPSGMYAPZNQF-UHFFFAOYSA-N
XLogP2.85
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.54
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(1,1-dioxothiazinan-2-yl)-2,5-dimethyl-N-[(4-sulfamoylphenyl)methyl]benzenesulfonamide
CID 39776143
N-cycloheptyl-4-(1,1-dioxothiazinan-2-yl)-2,5-dimethylbenzenesulfonamide
CID 39776210
4-(1,1-dioxothiazinan-2-yl)-N-(3-methoxyphenyl)-2,5-dimethylbenzenesulfonamide
CID 39776296
N-(4-acetylphenyl)-4-(1,1-dioxothiazinan-2-yl)-2,5-dimethylbenzenesulfonamide
CID 39776332
2-[4-(2,3-dihydroindol-1-ylsulfonyl)-2,5-dimethylphenyl]thiazinane 1,1-dioxide
CID 39776233
2-[4-[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl-2,5-dimethylphenyl]thiazinane 1,1-dioxide
CID 39776131
2-(2-fluorophenyl)thiazinane 1,1-dioxide
CID 82081518
4-[4-(1,1-dioxothiazinan-2-yl)-2,5-dimethylphenyl]sulfonylpiperazine-1-carbaldehyde
CID 39776053
1-[4-[4-(1,1-dioxothiazinan-2-yl)-2,5-dimethylphenyl]sulfonylpiperazin-1-yl]ethanone
CID 39776055
5-(aminomethyl)-N-[(2-fluorophenyl)methyl]-2-methylbenzenesulfonamide
CID 28717278
N-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)-4-methylphenyl]-4-fluoro-3-methylbenzenesulfonamide
CID 112505838
N-[3-(1,1-dioxothiazinan-2-yl)-4-methylphenyl]-4-fluorobenzenesulfonamide
CID 112505593

Frequently Asked Questions

What is the IUPAC name of 4-(1,1-dioxothiazinan-2-yl)-N-[(2-fluorophenyl)methyl]-2,5-dimethylbenzenesulfonamide?
The IUPAC name of 4-(1,1-dioxothiazinan-2-yl)-N-[(2-fluorophenyl)methyl]-2,5-dimethylbenzenesulfonamide (CID 39776073) is 4-(1,1-dioxothiazinan-2-yl)-N-[(2-fluorophenyl)methyl]-2,5-dimethylbenzenesulfonamide.
What is the SMILES notation for 4-(1,1-dioxothiazinan-2-yl)-N-[(2-fluorophenyl)methyl]-2,5-dimethylbenzenesulfonamide?
The canonical SMILES for 4-(1,1-dioxothiazinan-2-yl)-N-[(2-fluorophenyl)methyl]-2,5-dimethylbenzenesulfonamide is Cc1cc(S(=O)(=O)NCc2ccccc2F)c(C)cc1N1CCCCS1(=O)=O.
What is the InChIKey of 4-(1,1-dioxothiazinan-2-yl)-N-[(2-fluorophenyl)methyl]-2,5-dimethylbenzenesulfonamide?
The InChIKey is URTPSGMYAPZNQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23FN2O4S2/c1-14-12-19(28(25,26)21-13-16-7-3-4-8-17(16)20)15(2)11-18(14)22-9-5-6-10-27(22,23)24/h3-4,7-8,11-12,21H,5-6,9-10,13H2,1-2H3.
What are the key properties of 4-(1,1-dioxothiazinan-2-yl)-N-[(2-fluorophenyl)methyl]-2,5-dimethylbenzenesulfonamide?
4-(1,1-dioxothiazinan-2-yl)-N-[(2-fluorophenyl)methyl]-2,5-dimethylbenzenesulfonamide has a molecular weight of 426.54 g/mol, XLogP of 2.85, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,1-dioxothiazinan-2-yl)-N-[(2-fluorophenyl)methyl]-2,5-dimethylbenzenesulfonamide is sourced from PubChem (CID 39776073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).