4-[4-(4-chloro-3-methylphenyl)-3-sulfanylidenecyclohexa-1,5-dien-1-yl]-2,6-difluorobenzenesulfonamide

C19H14ClF2NO2S2 — CID 22746688

IUPAC4-[4-(4-chloro-3-methylphenyl)-3-sulfanylidenecyclohexa-1,5-dien-1-yl]-2,6-difluorobenzenesulfonamide
SMILESCc1cc(C2C=CC(c3cc(F)c(S(N)(=O)=O)c(F)c3)=CC2=S)ccc1Cl
InChIInChI=1S/C19H14ClF2NO2S2/c1-10-6-12(3-5-15(10)20)14-4-2-11(9-18(14)26)13-7-16(21)19(17(22)8-13)27(23,24)25/h2-9,14H,1H3,(H2,23,24,25)
InChIKeySIXNGZCQBHBICE-UHFFFAOYSA-N
MW425.91 g/mol
LogP4.68
Rot. Bonds3

About 4-[4-(4-chloro-3-methylphenyl)-3-sulfanylidenecyclohexa-1,5-dien-1-yl]-2,6-difluorobenzenesulfonamide

4-[4-(4-chloro-3-methylphenyl)-3-sulfanylidenecyclohexa-1,5-dien-1-yl]-2,6-difluorobenzenesulfonamide (PubChem CID 22746688) has the molecular formula C19H14ClF2NO2S2 and a molecular weight of 425.91 g/mol. Its IUPAC name is 4-[4-(4-chloro-3-methylphenyl)-3-sulfanylidenecyclohexa-1,5-dien-1-yl]-2,6-difluorobenzenesulfonamide.

Molecular Properties

Compound Name4-[4-(4-chloro-3-methylphenyl)-3-sulfanylidenecyclohexa-1,5-dien-1-yl]-2,6-difluorobenzenesulfonamide
PubChem CID22746688
Molecular FormulaC19H14ClF2NO2S2
Molecular Weight425.91 g/mol
Exact Mass425.01
IUPAC Name4-[4-(4-chloro-3-methylphenyl)-3-sulfanylidenecyclohexa-1,5-dien-1-yl]-2,6-difluorobenzenesulfonamide
SMILESCc1cc(C2C=CC(c3cc(F)c(S(N)(=O)=O)c(F)c3)=CC2=S)ccc1Cl
InChIInChI=1S/C19H14ClF2NO2S2/c1-10-6-12(3-5-15(10)20)14-4-2-11(9-18(14)26)13-7-16(21)19(17(22)8-13)27(23,24)25/h2-9,14H,1H3,(H2,23,24,25)
InChIKeySIXNGZCQBHBICE-UHFFFAOYSA-N
XLogP4.68
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.91
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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
2,6-difluoro-4-[4-(4-methyl-1,3-thiazol-2-yl)-3-sulfanylidenecyclohexa-1,5-dien-1-yl]benzenesulfonamide
CID 22746398
4-[4-(4-cyanophenyl)-3-sulfanylidenecyclohexa-1,5-dien-1-yl]-2-fluorobenzenesulfonamide
CID 18183358
4-[3-(4-chloro-3-methylphenyl)-5-methyl-1,2-oxazol-4-yl]-2,6-difluorobenzenesulfonamide
CID 22745952
4-[3-(4-chloro-3-methylphenyl)-2-pyridinyl]-2,6-difluorobenzenesulfonamide
CID 22746744
4-chloro-2-fluoro-5-methylbenzenesulfonamide
CID 71106537
4-[2-(4-chloro-3-methylphenyl)-4,5-difluorophenyl]benzenesulfonamide
CID 10810604
2-chloro-4-fluoro-6-methylbenzenesulfonamide
CID 119007559
2,4,6-trifluorobenzenesulfonamide
CID 2778291
4-[2-(3,4-dimethylphenyl)cyclopenten-1-yl]-2,6-difluorobenzenesulfonamide
CID 22747318
4-(4-chloro-3-methylphenyl)-2-fluorophenol
CID 53219486
2-(4-fluoro-3-methylphenyl)cyclopropane-1-sulfonyl chloride
CID 164657168

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-chloro-3-methylphenyl)-3-sulfanylidenecyclohexa-1,5-dien-1-yl]-2,6-difluorobenzenesulfonamide?
The IUPAC name of 4-[4-(4-chloro-3-methylphenyl)-3-sulfanylidenecyclohexa-1,5-dien-1-yl]-2,6-difluorobenzenesulfonamide (CID 22746688) is 4-[4-(4-chloro-3-methylphenyl)-3-sulfanylidenecyclohexa-1,5-dien-1-yl]-2,6-difluorobenzenesulfonamide.
What is the SMILES notation for 4-[4-(4-chloro-3-methylphenyl)-3-sulfanylidenecyclohexa-1,5-dien-1-yl]-2,6-difluorobenzenesulfonamide?
The canonical SMILES for 4-[4-(4-chloro-3-methylphenyl)-3-sulfanylidenecyclohexa-1,5-dien-1-yl]-2,6-difluorobenzenesulfonamide is Cc1cc(C2C=CC(c3cc(F)c(S(N)(=O)=O)c(F)c3)=CC2=S)ccc1Cl.
What is the InChIKey of 4-[4-(4-chloro-3-methylphenyl)-3-sulfanylidenecyclohexa-1,5-dien-1-yl]-2,6-difluorobenzenesulfonamide?
The InChIKey is SIXNGZCQBHBICE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClF2NO2S2/c1-10-6-12(3-5-15(10)20)14-4-2-11(9-18(14)26)13-7-16(21)19(17(22)8-13)27(23,24)25/h2-9,14H,1H3,(H2,23,24,25).
What are the key properties of 4-[4-(4-chloro-3-methylphenyl)-3-sulfanylidenecyclohexa-1,5-dien-1-yl]-2,6-difluorobenzenesulfonamide?
4-[4-(4-chloro-3-methylphenyl)-3-sulfanylidenecyclohexa-1,5-dien-1-yl]-2,6-difluorobenzenesulfonamide has a molecular weight of 425.91 g/mol, XLogP of 4.68, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-chloro-3-methylphenyl)-3-sulfanylidenecyclohexa-1,5-dien-1-yl]-2,6-difluorobenzenesulfonamide is sourced from PubChem (CID 22746688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).