2,6-difluoro-4-[4-(4-methyl-1,3-thiazol-2-yl)-3-sulfanylidenecyclohexa-1,5-dien-1-yl]benzenesulfonamide

C16H12F2N2O2S3 — CID 22746398

IUPAC2,6-difluoro-4-[4-(4-methyl-1,3-thiazol-2-yl)-3-sulfanylidenecyclohexa-1,5-dien-1-yl]benzenesulfonamide
SMILESCc1csc(C2C=CC(c3cc(F)c(S(N)(=O)=O)c(F)c3)=CC2=S)n1
InChIInChI=1S/C16H12F2N2O2S3/c1-8-7-24-16(20-8)11-3-2-9(6-14(11)23)10-4-12(17)15(13(18)5-10)25(19,21)22/h2-7,11H,1H3,(H2,19,21,22)
InChIKeyPSEQPWUTBJTICO-UHFFFAOYSA-N
MW398.48 g/mol
LogP3.48
Rot. Bonds3

About 2,6-difluoro-4-[4-(4-methyl-1,3-thiazol-2-yl)-3-sulfanylidenecyclohexa-1,5-dien-1-yl]benzenesulfonamide

2,6-difluoro-4-[4-(4-methyl-1,3-thiazol-2-yl)-3-sulfanylidenecyclohexa-1,5-dien-1-yl]benzenesulfonamide (PubChem CID 22746398) has the molecular formula C16H12F2N2O2S3 and a molecular weight of 398.48 g/mol. Its IUPAC name is 2,6-difluoro-4-[4-(4-methyl-1,3-thiazol-2-yl)-3-sulfanylidenecyclohexa-1,5-dien-1-yl]benzenesulfonamide.

Molecular Properties

Compound Name2,6-difluoro-4-[4-(4-methyl-1,3-thiazol-2-yl)-3-sulfanylidenecyclohexa-1,5-dien-1-yl]benzenesulfonamide
PubChem CID22746398
Molecular FormulaC16H12F2N2O2S3
Molecular Weight398.48 g/mol
Exact Mass398.00
IUPAC Name2,6-difluoro-4-[4-(4-methyl-1,3-thiazol-2-yl)-3-sulfanylidenecyclohexa-1,5-dien-1-yl]benzenesulfonamide
SMILESCc1csc(C2C=CC(c3cc(F)c(S(N)(=O)=O)c(F)c3)=CC2=S)n1
InChIInChI=1S/C16H12F2N2O2S3/c1-8-7-24-16(20-8)11-3-2-9(6-14(11)23)10-4-12(17)15(13(18)5-10)25(19,21)22/h2-7,11H,1H3,(H2,19,21,22)
InChIKeyPSEQPWUTBJTICO-UHFFFAOYSA-N
XLogP3.48
TPSA73.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.48
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2,6-difluoro-4-[4-(4-fluorophenyl)-3-sulfanylidenecyclohexa-1,5-dien-1-yl]benzenesulfonamide
CID 22747263
4-[4-(4-chloro-3-methylphenyl)-3-sulfanylidenecyclohexa-1,5-dien-1-yl]-2,6-difluorobenzenesulfonamide
CID 22746688
2,6-difluoro-4-[2-(4-methyl-1,3-thiazol-2-yl)cyclopenten-1-yl]benzenesulfonamide
CID 22746424
4-[4-(4-cyanophenyl)-3-sulfanylidenecyclohexa-1,5-dien-1-yl]-2-fluorobenzenesulfonamide
CID 18183358
2,6-difluoro-4-[3-(4-methyl-1,3-thiazol-2-yl)-5-(trifluoromethyl)-1,2-oxazol-4-yl]benzenesulfonamide
CID 22745833
2,4,6-trifluorobenzenesulfonamide
CID 2778291
2-(difluoromethyl)-4-fluoro-6-methylpyridine-3-sulfonamide
CID 118837502
5-(difluoromethyl)-4-(3,5-difluoro-4-methylsulfonylphenyl)-3-(4-methyl-1,3-thiazol-2-yl)-1,2-oxazole
CID 22746035
4-[5-(difluoromethyl)-3-(6-methyl-2-pyridinyl)-1,2-oxazol-4-yl]-2,6-difluorobenzenesulfonamide
CID 22745916
2-fluoro-4-[4-(6-methyl-2-pyridinyl)thiophen-3-yl]benzenesulfonamide
CID 139972097
2-fluoro-5-[(4-methyl-1,3-thiazol-2-yl)sulfamoyl]benzenecarbothioamide
CID 63288690
4-[2-(3,4-dimethylphenyl)cyclopenten-1-yl]-2,6-difluorobenzenesulfonamide
CID 22747318

Frequently Asked Questions

What is the IUPAC name of 2,6-difluoro-4-[4-(4-methyl-1,3-thiazol-2-yl)-3-sulfanylidenecyclohexa-1,5-dien-1-yl]benzenesulfonamide?
The IUPAC name of 2,6-difluoro-4-[4-(4-methyl-1,3-thiazol-2-yl)-3-sulfanylidenecyclohexa-1,5-dien-1-yl]benzenesulfonamide (CID 22746398) is 2,6-difluoro-4-[4-(4-methyl-1,3-thiazol-2-yl)-3-sulfanylidenecyclohexa-1,5-dien-1-yl]benzenesulfonamide.
What is the SMILES notation for 2,6-difluoro-4-[4-(4-methyl-1,3-thiazol-2-yl)-3-sulfanylidenecyclohexa-1,5-dien-1-yl]benzenesulfonamide?
The canonical SMILES for 2,6-difluoro-4-[4-(4-methyl-1,3-thiazol-2-yl)-3-sulfanylidenecyclohexa-1,5-dien-1-yl]benzenesulfonamide is Cc1csc(C2C=CC(c3cc(F)c(S(N)(=O)=O)c(F)c3)=CC2=S)n1.
What is the InChIKey of 2,6-difluoro-4-[4-(4-methyl-1,3-thiazol-2-yl)-3-sulfanylidenecyclohexa-1,5-dien-1-yl]benzenesulfonamide?
The InChIKey is PSEQPWUTBJTICO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F2N2O2S3/c1-8-7-24-16(20-8)11-3-2-9(6-14(11)23)10-4-12(17)15(13(18)5-10)25(19,21)22/h2-7,11H,1H3,(H2,19,21,22).
What are the key properties of 2,6-difluoro-4-[4-(4-methyl-1,3-thiazol-2-yl)-3-sulfanylidenecyclohexa-1,5-dien-1-yl]benzenesulfonamide?
2,6-difluoro-4-[4-(4-methyl-1,3-thiazol-2-yl)-3-sulfanylidenecyclohexa-1,5-dien-1-yl]benzenesulfonamide has a molecular weight of 398.48 g/mol, XLogP of 3.48, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-difluoro-4-[4-(4-methyl-1,3-thiazol-2-yl)-3-sulfanylidenecyclohexa-1,5-dien-1-yl]benzenesulfonamide is sourced from PubChem (CID 22746398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).