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

C19H15ClFNO2S2 — CID 18183321

IUPAC4-[4-(4-chloro-3-methylphenyl)-3-sulfanylidenecyclohexa-1,5-dien-1-yl]-2-fluorobenzenesulfonamide
SMILESCc1cc(C2C=CC(c3ccc(S(N)(=O)=O)c(F)c3)=CC2=S)ccc1Cl
InChIInChI=1S/C19H15ClFNO2S2/c1-11-8-14(3-6-16(11)20)15-5-2-13(10-18(15)25)12-4-7-19(17(21)9-12)26(22,23)24/h2-10,15H,1H3,(H2,22,23,24)
InChIKeyXWOUWUUNMMUYHL-UHFFFAOYSA-N
MW407.92 g/mol
LogP4.54
Rot. Bonds3

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

4-[4-(4-chloro-3-methylphenyl)-3-sulfanylidenecyclohexa-1,5-dien-1-yl]-2-fluorobenzenesulfonamide (PubChem CID 18183321) has the molecular formula C19H15ClFNO2S2 and a molecular weight of 407.92 g/mol. Its IUPAC name is 4-[4-(4-chloro-3-methylphenyl)-3-sulfanylidenecyclohexa-1,5-dien-1-yl]-2-fluorobenzenesulfonamide.

Molecular Properties

Compound Name4-[4-(4-chloro-3-methylphenyl)-3-sulfanylidenecyclohexa-1,5-dien-1-yl]-2-fluorobenzenesulfonamide
PubChem CID18183321
Molecular FormulaC19H15ClFNO2S2
Molecular Weight407.92 g/mol
Exact Mass407.02
IUPAC Name4-[4-(4-chloro-3-methylphenyl)-3-sulfanylidenecyclohexa-1,5-dien-1-yl]-2-fluorobenzenesulfonamide
SMILESCc1cc(C2C=CC(c3ccc(S(N)(=O)=O)c(F)c3)=CC2=S)ccc1Cl
InChIInChI=1S/C19H15ClFNO2S2/c1-11-8-14(3-6-16(11)20)15-5-2-13(10-18(15)25)12-4-7-19(17(21)9-12)26(22,23)24/h2-10,15H,1H3,(H2,22,23,24)
InChIKeyXWOUWUUNMMUYHL-UHFFFAOYSA-N
XLogP4.54
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.92
LogP ≤ 54.54
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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Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-chloro-3-methylphenyl)-3-sulfanylidenecyclohexa-1,5-dien-1-yl]-2-fluorobenzenesulfonamide?
The IUPAC name of 4-[4-(4-chloro-3-methylphenyl)-3-sulfanylidenecyclohexa-1,5-dien-1-yl]-2-fluorobenzenesulfonamide (CID 18183321) is 4-[4-(4-chloro-3-methylphenyl)-3-sulfanylidenecyclohexa-1,5-dien-1-yl]-2-fluorobenzenesulfonamide.
What is the SMILES notation for 4-[4-(4-chloro-3-methylphenyl)-3-sulfanylidenecyclohexa-1,5-dien-1-yl]-2-fluorobenzenesulfonamide?
The canonical SMILES for 4-[4-(4-chloro-3-methylphenyl)-3-sulfanylidenecyclohexa-1,5-dien-1-yl]-2-fluorobenzenesulfonamide is Cc1cc(C2C=CC(c3ccc(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-fluorobenzenesulfonamide?
The InChIKey is XWOUWUUNMMUYHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClFNO2S2/c1-11-8-14(3-6-16(11)20)15-5-2-13(10-18(15)25)12-4-7-19(17(21)9-12)26(22,23)24/h2-10,15H,1H3,(H2,22,23,24).
What are the key properties of 4-[4-(4-chloro-3-methylphenyl)-3-sulfanylidenecyclohexa-1,5-dien-1-yl]-2-fluorobenzenesulfonamide?
4-[4-(4-chloro-3-methylphenyl)-3-sulfanylidenecyclohexa-1,5-dien-1-yl]-2-fluorobenzenesulfonamide has a molecular weight of 407.92 g/mol, XLogP of 4.54, 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-fluorobenzenesulfonamide is sourced from PubChem (CID 18183321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).