5-chloro-2-fluoro-4-[[2-(3-fluorophenyl)cyclohex-2-en-1-yl]methoxy]-N-(1,3-thiazol-4-yl)benzenesulfinamide

C22H19ClF2N2O2S2 — CID 145406573

IUPAC5-chloro-2-fluoro-4-[[2-(3-fluorophenyl)cyclohex-2-en-1-yl]methoxy]-N-(1,3-thiazol-4-yl)benzenesulfinamide
SMILESO=S(Nc1cscn1)c1cc(Cl)c(OCC2CCCC=C2c2cccc(F)c2)cc1F
InChIInChI=1S/C22H19ClF2N2O2S2/c23-18-9-21(31(28)27-22-12-30-13-26-22)19(25)10-20(18)29-11-15-4-1-2-7-17(15)14-5-3-6-16(24)8-14/h3,5-10,12-13,15,27H,1-2,4,11H2
InChIKeyTYBBZALTQHTKCZ-UHFFFAOYSA-N
MW480.99 g/mol
LogP6.47
Rot. Bonds7

About 5-chloro-2-fluoro-4-[[2-(3-fluorophenyl)cyclohex-2-en-1-yl]methoxy]-N-(1,3-thiazol-4-yl)benzenesulfinamide

5-chloro-2-fluoro-4-[[2-(3-fluorophenyl)cyclohex-2-en-1-yl]methoxy]-N-(1,3-thiazol-4-yl)benzenesulfinamide (PubChem CID 145406573) has the molecular formula C22H19ClF2N2O2S2 and a molecular weight of 480.99 g/mol. Its IUPAC name is 5-chloro-2-fluoro-4-[[2-(3-fluorophenyl)cyclohex-2-en-1-yl]methoxy]-N-(1,3-thiazol-4-yl)benzenesulfinamide.

Molecular Properties

Compound Name5-chloro-2-fluoro-4-[[2-(3-fluorophenyl)cyclohex-2-en-1-yl]methoxy]-N-(1,3-thiazol-4-yl)benzenesulfinamide
PubChem CID145406573
Molecular FormulaC22H19ClF2N2O2S2
Molecular Weight480.99 g/mol
Exact Mass480.05
IUPAC Name5-chloro-2-fluoro-4-[[2-(3-fluorophenyl)cyclohex-2-en-1-yl]methoxy]-N-(1,3-thiazol-4-yl)benzenesulfinamide
SMILESO=S(Nc1cscn1)c1cc(Cl)c(OCC2CCCC=C2c2cccc(F)c2)cc1F
InChIInChI=1S/C22H19ClF2N2O2S2/c23-18-9-21(31(28)27-22-12-30-13-26-22)19(25)10-20(18)29-11-15-4-1-2-7-17(15)14-5-3-6-16(24)8-14/h3,5-10,12-13,15,27H,1-2,4,11H2
InChIKeyTYBBZALTQHTKCZ-UHFFFAOYSA-N
XLogP6.47
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.99
LogP ≤ 56.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-fluoro-4-[[2-(3-fluorophenyl)cyclohex-2-en-1-yl]methoxy]-N-(1,3-thiazol-4-yl)benzenesulfinamide?
The IUPAC name of 5-chloro-2-fluoro-4-[[2-(3-fluorophenyl)cyclohex-2-en-1-yl]methoxy]-N-(1,3-thiazol-4-yl)benzenesulfinamide (CID 145406573) is 5-chloro-2-fluoro-4-[[2-(3-fluorophenyl)cyclohex-2-en-1-yl]methoxy]-N-(1,3-thiazol-4-yl)benzenesulfinamide.
What is the SMILES notation for 5-chloro-2-fluoro-4-[[2-(3-fluorophenyl)cyclohex-2-en-1-yl]methoxy]-N-(1,3-thiazol-4-yl)benzenesulfinamide?
The canonical SMILES for 5-chloro-2-fluoro-4-[[2-(3-fluorophenyl)cyclohex-2-en-1-yl]methoxy]-N-(1,3-thiazol-4-yl)benzenesulfinamide is O=S(Nc1cscn1)c1cc(Cl)c(OCC2CCCC=C2c2cccc(F)c2)cc1F.
What is the InChIKey of 5-chloro-2-fluoro-4-[[2-(3-fluorophenyl)cyclohex-2-en-1-yl]methoxy]-N-(1,3-thiazol-4-yl)benzenesulfinamide?
The InChIKey is TYBBZALTQHTKCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClF2N2O2S2/c23-18-9-21(31(28)27-22-12-30-13-26-22)19(25)10-20(18)29-11-15-4-1-2-7-17(15)14-5-3-6-16(24)8-14/h3,5-10,12-13,15,27H,1-2,4,11H2.
What are the key properties of 5-chloro-2-fluoro-4-[[2-(3-fluorophenyl)cyclohex-2-en-1-yl]methoxy]-N-(1,3-thiazol-4-yl)benzenesulfinamide?
5-chloro-2-fluoro-4-[[2-(3-fluorophenyl)cyclohex-2-en-1-yl]methoxy]-N-(1,3-thiazol-4-yl)benzenesulfinamide has a molecular weight of 480.99 g/mol, XLogP of 6.47, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-fluoro-4-[[2-(3-fluorophenyl)cyclohex-2-en-1-yl]methoxy]-N-(1,3-thiazol-4-yl)benzenesulfinamide is sourced from PubChem (CID 145406573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).