4-[4-(4-fluorophenyl)sulfonyl-2,3-dihydropyrido[4,3-b][1,4]thiazin-8-yl]benzonitrile

C20H14FN3O2S2 — CID 175995856

IUPAC4-[4-(4-fluorophenyl)sulfonyl-2,3-dihydropyrido[4,3-b][1,4]thiazin-8-yl]benzonitrile
SMILESN#Cc1ccc(-c2cncc3c2SCCN3S(=O)(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C20H14FN3O2S2/c21-16-5-7-17(8-6-16)28(25,26)24-9-10-27-20-18(12-23-13-19(20)24)15-3-1-14(11-22)2-4-15/h1-8,12-13H,9-10H2
InChIKeyNSYWJUWDKGFPKU-UHFFFAOYSA-N
MW411.48 g/mol
LogP4.06
Rot. Bonds3

About 4-[4-(4-fluorophenyl)sulfonyl-2,3-dihydropyrido[4,3-b][1,4]thiazin-8-yl]benzonitrile

4-[4-(4-fluorophenyl)sulfonyl-2,3-dihydropyrido[4,3-b][1,4]thiazin-8-yl]benzonitrile (PubChem CID 175995856) has the molecular formula C20H14FN3O2S2 and a molecular weight of 411.48 g/mol. Its IUPAC name is 4-[4-(4-fluorophenyl)sulfonyl-2,3-dihydropyrido[4,3-b][1,4]thiazin-8-yl]benzonitrile.

Molecular Properties

Compound Name4-[4-(4-fluorophenyl)sulfonyl-2,3-dihydropyrido[4,3-b][1,4]thiazin-8-yl]benzonitrile
PubChem CID175995856
Molecular FormulaC20H14FN3O2S2
Molecular Weight411.48 g/mol
Exact Mass411.05
IUPAC Name4-[4-(4-fluorophenyl)sulfonyl-2,3-dihydropyrido[4,3-b][1,4]thiazin-8-yl]benzonitrile
SMILESN#Cc1ccc(-c2cncc3c2SCCN3S(=O)(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C20H14FN3O2S2/c21-16-5-7-17(8-6-16)28(25,26)24-9-10-27-20-18(12-23-13-19(20)24)15-3-1-14(11-22)2-4-15/h1-8,12-13H,9-10H2
InChIKeyNSYWJUWDKGFPKU-UHFFFAOYSA-N
XLogP4.06
TPSA74.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.48
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-[4-(4-fluorophenyl)sulfonyl-2,3-dihydropyrido[4,3-b][1,4]thiazin-8-yl]benzonitrile with MolForge

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Related Compounds

N-[2-(4-cyano-3-fluorophenyl)-3-pyridinyl]benzenesulfonamide
CID 154631941
N-[5-cyano-2-(4-fluorophenyl)-6-(pyridin-3-ylmethylsulfanyl)-3-pyridinyl]benzenesulfonamide
CID 23217895
4-[3-(3-Fluoro-4-methylsulfonylphenyl)-4-pyridinyl]benzonitrile
CID 69991987
4-[2-(3-Fluoro-4-methylsulfonylphenyl)-3-pyridinyl]benzonitrile
CID 70123001
4-[5-Cyano-2-(4-fluorophenyl)-6-(pyridin-3-ylmethylsulfanyl)-3-pyridinyl]benzenesulfonamide
CID 70271841
3-(3,5-Difluorophenyl)sulfonyl-4-(2-fluorophenyl)quinoline-7-carbonitrile
CID 70290808
3-(3,4-Difluorophenyl)sulfonyl-4-(4-fluorophenyl)quinoline-7-carbonitrile
CID 70670708
(3S)-2-[[2-fluoro-4-(5-methylsulfonyl-2-pyridinyl)phenyl]methyl]-3-methyl-6-phenylthiazinane 1,1-dioxide
CID 86581832
2-[2-(2-fluoro-4-methylphenyl)ethyl]-1-(4-methylphenyl)sulfonyl-3,4-dihydro-2H-1,5-naphthyridine
CID 142470169
1-[[5-(4-fluorophenyl)-3-pyridinyl]sulfonyl]-3,4-dihydro-2H-quinoline
CID 163390049
1-(2,4-difluorophenyl)sulfonyl-5-[2-fluoro-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-1,7-naphthyridine
CID 166001923
1-(2,5-difluorophenyl)sulfonyl-5-[2-fluoro-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-1,7-naphthyridine
CID 166001926

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-fluorophenyl)sulfonyl-2,3-dihydropyrido[4,3-b][1,4]thiazin-8-yl]benzonitrile?
The IUPAC name of 4-[4-(4-fluorophenyl)sulfonyl-2,3-dihydropyrido[4,3-b][1,4]thiazin-8-yl]benzonitrile (CID 175995856) is 4-[4-(4-fluorophenyl)sulfonyl-2,3-dihydropyrido[4,3-b][1,4]thiazin-8-yl]benzonitrile.
What is the SMILES notation for 4-[4-(4-fluorophenyl)sulfonyl-2,3-dihydropyrido[4,3-b][1,4]thiazin-8-yl]benzonitrile?
The canonical SMILES for 4-[4-(4-fluorophenyl)sulfonyl-2,3-dihydropyrido[4,3-b][1,4]thiazin-8-yl]benzonitrile is N#Cc1ccc(-c2cncc3c2SCCN3S(=O)(=O)c2ccc(F)cc2)cc1.
What is the InChIKey of 4-[4-(4-fluorophenyl)sulfonyl-2,3-dihydropyrido[4,3-b][1,4]thiazin-8-yl]benzonitrile?
The InChIKey is NSYWJUWDKGFPKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14FN3O2S2/c21-16-5-7-17(8-6-16)28(25,26)24-9-10-27-20-18(12-23-13-19(20)24)15-3-1-14(11-22)2-4-15/h1-8,12-13H,9-10H2.
What are the key properties of 4-[4-(4-fluorophenyl)sulfonyl-2,3-dihydropyrido[4,3-b][1,4]thiazin-8-yl]benzonitrile?
4-[4-(4-fluorophenyl)sulfonyl-2,3-dihydropyrido[4,3-b][1,4]thiazin-8-yl]benzonitrile has a molecular weight of 411.48 g/mol, XLogP of 4.06, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-fluorophenyl)sulfonyl-2,3-dihydropyrido[4,3-b][1,4]thiazin-8-yl]benzonitrile is sourced from PubChem (CID 175995856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).