8-fluoro-3-methyl-10,10-dioxo-N-(pyridin-4-ylmethyl)phenoxathiine-2-sulfonamide

C19H15FN2O5S2 — CID 69165873

IUPAC8-fluoro-3-methyl-10,10-dioxo-N-(pyridin-4-ylmethyl)phenoxathiine-2-sulfonamide
SMILESCc1cc2c(cc1S(=O)(=O)NCc1ccncc1)S(=O)(=O)c1cc(F)ccc1O2
InChIInChI=1S/C19H15FN2O5S2/c1-12-8-16-19(28(23,24)18-9-14(20)2-3-15(18)27-16)10-17(12)29(25,26)22-11-13-4-6-21-7-5-13/h2-10,22H,11H2,1H3
InChIKeyTUFXGDJVEGECNM-UHFFFAOYSA-N
MW434.47 g/mol
LogP2.95
Rot. Bonds4

About 8-fluoro-3-methyl-10,10-dioxo-N-(pyridin-4-ylmethyl)phenoxathiine-2-sulfonamide

8-fluoro-3-methyl-10,10-dioxo-N-(pyridin-4-ylmethyl)phenoxathiine-2-sulfonamide (PubChem CID 69165873) has the molecular formula C19H15FN2O5S2 and a molecular weight of 434.47 g/mol. Its IUPAC name is 8-fluoro-3-methyl-10,10-dioxo-N-(pyridin-4-ylmethyl)phenoxathiine-2-sulfonamide.

Molecular Properties

Compound Name8-fluoro-3-methyl-10,10-dioxo-N-(pyridin-4-ylmethyl)phenoxathiine-2-sulfonamide
PubChem CID69165873
Molecular FormulaC19H15FN2O5S2
Molecular Weight434.47 g/mol
Exact Mass434.04
IUPAC Name8-fluoro-3-methyl-10,10-dioxo-N-(pyridin-4-ylmethyl)phenoxathiine-2-sulfonamide
SMILESCc1cc2c(cc1S(=O)(=O)NCc1ccncc1)S(=O)(=O)c1cc(F)ccc1O2
InChIInChI=1S/C19H15FN2O5S2/c1-12-8-16-19(28(23,24)18-9-14(20)2-3-15(18)27-16)10-17(12)29(25,26)22-11-13-4-6-21-7-5-13/h2-10,22H,11H2,1H3
InChIKeyTUFXGDJVEGECNM-UHFFFAOYSA-N
XLogP2.95
TPSA102.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.47
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-bromo-4-fluoro-N-(pyridin-4-ylmethyl)benzenesulfonamide
CID 60823464
N-[[2-(dimethylamino)-4-pyridinyl]methyl]-5-fluoro-2-methylbenzenesulfonamide
CID 39657352
5-methyl-4-(pyridin-4-ylmethylsulfamoyl)furan-2-carboxylic acid
CID 62804132
3-amino-2-methyl-N-(pyridin-4-ylmethyl)benzenesulfonamide
CID 29038629
4-fluoro-2-methyl-N-(pyridin-4-ylmethyl)aniline
CID 792097
4-fluoro-N-[(4-imidazol-1-ylphenyl)methyl]-2-methylbenzenesulfonamide
CID 95176032
2-fluoro-4-(methylaminomethyl)-N-(pyridin-4-ylmethyl)benzenesulfonamide
CID 106030969
4-fluoro-2-methyl-N-(quinoxalin-6-ylmethyl)benzenesulfonamide
CID 110672303
5-fluoro-2-methyl-N-(1H-pyrazol-5-ylmethyl)benzenesulfonamide
CID 61283363
4-fluoro-2-methyl-N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]benzenesulfonamide
CID 100691010
N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4-fluoro-2-methylbenzenesulfonamide
CID 110787117
5-(3,4-dimethyl-1,2-oxazol-5-yl)-N-[(4-fluorophenyl)methyl]-2-methylbenzenesulfonamide
CID 20935524

Frequently Asked Questions

What is the IUPAC name of 8-fluoro-3-methyl-10,10-dioxo-N-(pyridin-4-ylmethyl)phenoxathiine-2-sulfonamide?
The IUPAC name of 8-fluoro-3-methyl-10,10-dioxo-N-(pyridin-4-ylmethyl)phenoxathiine-2-sulfonamide (CID 69165873) is 8-fluoro-3-methyl-10,10-dioxo-N-(pyridin-4-ylmethyl)phenoxathiine-2-sulfonamide.
What is the SMILES notation for 8-fluoro-3-methyl-10,10-dioxo-N-(pyridin-4-ylmethyl)phenoxathiine-2-sulfonamide?
The canonical SMILES for 8-fluoro-3-methyl-10,10-dioxo-N-(pyridin-4-ylmethyl)phenoxathiine-2-sulfonamide is Cc1cc2c(cc1S(=O)(=O)NCc1ccncc1)S(=O)(=O)c1cc(F)ccc1O2.
What is the InChIKey of 8-fluoro-3-methyl-10,10-dioxo-N-(pyridin-4-ylmethyl)phenoxathiine-2-sulfonamide?
The InChIKey is TUFXGDJVEGECNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15FN2O5S2/c1-12-8-16-19(28(23,24)18-9-14(20)2-3-15(18)27-16)10-17(12)29(25,26)22-11-13-4-6-21-7-5-13/h2-10,22H,11H2,1H3.
What are the key properties of 8-fluoro-3-methyl-10,10-dioxo-N-(pyridin-4-ylmethyl)phenoxathiine-2-sulfonamide?
8-fluoro-3-methyl-10,10-dioxo-N-(pyridin-4-ylmethyl)phenoxathiine-2-sulfonamide has a molecular weight of 434.47 g/mol, XLogP of 2.95, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-fluoro-3-methyl-10,10-dioxo-N-(pyridin-4-ylmethyl)phenoxathiine-2-sulfonamide is sourced from PubChem (CID 69165873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).