4-[4-(4-cyanophenyl)-3-sulfanylidenecyclohexa-1,5-dien-1-yl]-2-fluorobenzenesulfonamide

C19H13FN2O2S2 — CID 18183358

IUPAC4-[4-(4-cyanophenyl)-3-sulfanylidenecyclohexa-1,5-dien-1-yl]-2-fluorobenzenesulfonamide
SMILESN#Cc1ccc(C2C=CC(c3ccc(S(N)(=O)=O)c(F)c3)=CC2=S)cc1
InChIInChI=1S/C19H13FN2O2S2/c20-17-9-14(6-8-19(17)26(22,23)24)15-5-7-16(18(25)10-15)13-3-1-12(11-21)2-4-13/h1-10,16H,(H2,22,23,24)
InChIKeyNFWDQLSQKZBDKE-UHFFFAOYSA-N
MW384.46 g/mol
LogP3.45
Rot. Bonds3

About 4-[4-(4-cyanophenyl)-3-sulfanylidenecyclohexa-1,5-dien-1-yl]-2-fluorobenzenesulfonamide

4-[4-(4-cyanophenyl)-3-sulfanylidenecyclohexa-1,5-dien-1-yl]-2-fluorobenzenesulfonamide (PubChem CID 18183358) has the molecular formula C19H13FN2O2S2 and a molecular weight of 384.46 g/mol. Its IUPAC name is 4-[4-(4-cyanophenyl)-3-sulfanylidenecyclohexa-1,5-dien-1-yl]-2-fluorobenzenesulfonamide.

Molecular Properties

Compound Name4-[4-(4-cyanophenyl)-3-sulfanylidenecyclohexa-1,5-dien-1-yl]-2-fluorobenzenesulfonamide
PubChem CID18183358
Molecular FormulaC19H13FN2O2S2
Molecular Weight384.46 g/mol
Exact Mass384.04
IUPAC Name4-[4-(4-cyanophenyl)-3-sulfanylidenecyclohexa-1,5-dien-1-yl]-2-fluorobenzenesulfonamide
SMILESN#Cc1ccc(C2C=CC(c3ccc(S(N)(=O)=O)c(F)c3)=CC2=S)cc1
InChIInChI=1S/C19H13FN2O2S2/c20-17-9-14(6-8-19(17)26(22,23)24)15-5-7-16(18(25)10-15)13-3-1-12(11-21)2-4-13/h1-10,16H,(H2,22,23,24)
InChIKeyNFWDQLSQKZBDKE-UHFFFAOYSA-N
XLogP3.45
TPSA83.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.46
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

5-cyano-2-fluorobenzenesulfonamide
CID 67530919
4-[4-(3-cyanophenyl)thiophen-3-yl]-2-fluorobenzenesulfonamide
CID 139972086
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)-5-oxo-2H-furan-3-yl]-2,5-difluorobenzenesulfonamide
CID 22746089
4-cyano-2-fluorobenzenesulfonic acid
CID 58462884
2-fluoro-4-(furan-3-yl)benzenesulfonamide
CID 69197344
4-[3-(4-cyanophenyl)-5-(trifluoromethyl)-1,2-oxazol-4-yl]-2,6-difluorobenzenesulfonamide
CID 22745482
6-(4-cyanophenyl)-1H-indole-3-sulfonamide
CID 174968242
4-(4-cyclopentyl-3-sulfanylphenyl)-2-fluorobenzenesulfonamide
CID 91461103
4-(4-cyanophenoxy)-2-methylbenzenesulfonamide
CID 43436544
4-[4-(4-chlorophenyl)thiophen-3-yl]-2-fluorobenzenesulfonamide
CID 139972120
2-fluoro-4-[4-(4-methylphenyl)thiophen-3-yl]benzenesulfonamide
CID 139972035

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-cyanophenyl)-3-sulfanylidenecyclohexa-1,5-dien-1-yl]-2-fluorobenzenesulfonamide?
The IUPAC name of 4-[4-(4-cyanophenyl)-3-sulfanylidenecyclohexa-1,5-dien-1-yl]-2-fluorobenzenesulfonamide (CID 18183358) is 4-[4-(4-cyanophenyl)-3-sulfanylidenecyclohexa-1,5-dien-1-yl]-2-fluorobenzenesulfonamide.
What is the SMILES notation for 4-[4-(4-cyanophenyl)-3-sulfanylidenecyclohexa-1,5-dien-1-yl]-2-fluorobenzenesulfonamide?
The canonical SMILES for 4-[4-(4-cyanophenyl)-3-sulfanylidenecyclohexa-1,5-dien-1-yl]-2-fluorobenzenesulfonamide is N#Cc1ccc(C2C=CC(c3ccc(S(N)(=O)=O)c(F)c3)=CC2=S)cc1.
What is the InChIKey of 4-[4-(4-cyanophenyl)-3-sulfanylidenecyclohexa-1,5-dien-1-yl]-2-fluorobenzenesulfonamide?
The InChIKey is NFWDQLSQKZBDKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13FN2O2S2/c20-17-9-14(6-8-19(17)26(22,23)24)15-5-7-16(18(25)10-15)13-3-1-12(11-21)2-4-13/h1-10,16H,(H2,22,23,24).
What are the key properties of 4-[4-(4-cyanophenyl)-3-sulfanylidenecyclohexa-1,5-dien-1-yl]-2-fluorobenzenesulfonamide?
4-[4-(4-cyanophenyl)-3-sulfanylidenecyclohexa-1,5-dien-1-yl]-2-fluorobenzenesulfonamide has a molecular weight of 384.46 g/mol, XLogP of 3.45, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-cyanophenyl)-3-sulfanylidenecyclohexa-1,5-dien-1-yl]-2-fluorobenzenesulfonamide is sourced from PubChem (CID 18183358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).