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

C18H13ClFNO2S2 — CID 18183382

IUPAC4-[4-(4-chlorophenyl)-3-sulfanylidenecyclohexa-1,5-dien-1-yl]-2-fluorobenzenesulfonamide
SMILESNS(=O)(=O)c1ccc(C2=CC(=S)C(c3ccc(Cl)cc3)C=C2)cc1F
InChIInChI=1S/C18H13ClFNO2S2/c19-14-5-1-11(2-6-14)15-7-3-13(10-17(15)24)12-4-8-18(16(20)9-12)25(21,22)23/h1-10,15H,(H2,21,22,23)
InChIKeyAENSWSYIKWKUFU-UHFFFAOYSA-N
MW393.89 g/mol
LogP4.23
Rot. Bonds3

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

4-[4-(4-chlorophenyl)-3-sulfanylidenecyclohexa-1,5-dien-1-yl]-2-fluorobenzenesulfonamide (PubChem CID 18183382) has the molecular formula C18H13ClFNO2S2 and a molecular weight of 393.89 g/mol. Its IUPAC name is 4-[4-(4-chlorophenyl)-3-sulfanylidenecyclohexa-1,5-dien-1-yl]-2-fluorobenzenesulfonamide.

Molecular Properties

Compound Name4-[4-(4-chlorophenyl)-3-sulfanylidenecyclohexa-1,5-dien-1-yl]-2-fluorobenzenesulfonamide
PubChem CID18183382
Molecular FormulaC18H13ClFNO2S2
Molecular Weight393.89 g/mol
Exact Mass393.01
IUPAC Name4-[4-(4-chlorophenyl)-3-sulfanylidenecyclohexa-1,5-dien-1-yl]-2-fluorobenzenesulfonamide
SMILESNS(=O)(=O)c1ccc(C2=CC(=S)C(c3ccc(Cl)cc3)C=C2)cc1F
InChIInChI=1S/C18H13ClFNO2S2/c19-14-5-1-11(2-6-14)15-7-3-13(10-17(15)24)12-4-8-18(16(20)9-12)25(21,22)23/h1-10,15H,(H2,21,22,23)
InChIKeyAENSWSYIKWKUFU-UHFFFAOYSA-N
XLogP4.23
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.89
LogP ≤ 54.23
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-chlorophenyl)-3-sulfanylidenecyclohexa-1,5-dien-1-yl]-2-fluorobenzenesulfonamide?
The IUPAC name of 4-[4-(4-chlorophenyl)-3-sulfanylidenecyclohexa-1,5-dien-1-yl]-2-fluorobenzenesulfonamide (CID 18183382) is 4-[4-(4-chlorophenyl)-3-sulfanylidenecyclohexa-1,5-dien-1-yl]-2-fluorobenzenesulfonamide.
What is the SMILES notation for 4-[4-(4-chlorophenyl)-3-sulfanylidenecyclohexa-1,5-dien-1-yl]-2-fluorobenzenesulfonamide?
The canonical SMILES for 4-[4-(4-chlorophenyl)-3-sulfanylidenecyclohexa-1,5-dien-1-yl]-2-fluorobenzenesulfonamide is NS(=O)(=O)c1ccc(C2=CC(=S)C(c3ccc(Cl)cc3)C=C2)cc1F.
What is the InChIKey of 4-[4-(4-chlorophenyl)-3-sulfanylidenecyclohexa-1,5-dien-1-yl]-2-fluorobenzenesulfonamide?
The InChIKey is AENSWSYIKWKUFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClFNO2S2/c19-14-5-1-11(2-6-14)15-7-3-13(10-17(15)24)12-4-8-18(16(20)9-12)25(21,22)23/h1-10,15H,(H2,21,22,23).
What are the key properties of 4-[4-(4-chlorophenyl)-3-sulfanylidenecyclohexa-1,5-dien-1-yl]-2-fluorobenzenesulfonamide?
4-[4-(4-chlorophenyl)-3-sulfanylidenecyclohexa-1,5-dien-1-yl]-2-fluorobenzenesulfonamide has a molecular weight of 393.89 g/mol, XLogP of 4.23, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-chlorophenyl)-3-sulfanylidenecyclohexa-1,5-dien-1-yl]-2-fluorobenzenesulfonamide is sourced from PubChem (CID 18183382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).