5-chloro-4-[[5-(2-chloro-3-fluorophenyl)-1,2,3,6-tetrahydropyridin-6-yl]methoxy]-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide

C21H17Cl2F2N3O3S2 — CID 145406749

IUPAC5-chloro-4-[[5-(2-chloro-3-fluorophenyl)-1,2,3,6-tetrahydropyridin-6-yl]methoxy]-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide
SMILESO=S(=O)(Nc1cscn1)c1cc(Cl)c(OCC2NCCC=C2c2cccc(F)c2Cl)cc1F
InChIInChI=1S/C21H17Cl2F2N3O3S2/c22-14-7-19(33(29,30)28-20-10-32-11-27-20)16(25)8-18(14)31-9-17-12(4-2-6-26-17)13-3-1-5-15(24)21(13)23/h1,3-5,7-8,10-11,17,26,28H,2,6,9H2
InChIKeyUAGWDHXQZFCFOO-UHFFFAOYSA-N
MW532.42 g/mol
LogP5.35
Rot. Bonds7

About 5-chloro-4-[[5-(2-chloro-3-fluorophenyl)-1,2,3,6-tetrahydropyridin-6-yl]methoxy]-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide

5-chloro-4-[[5-(2-chloro-3-fluorophenyl)-1,2,3,6-tetrahydropyridin-6-yl]methoxy]-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide (PubChem CID 145406749) has the molecular formula C21H17Cl2F2N3O3S2 and a molecular weight of 532.42 g/mol. Its IUPAC name is 5-chloro-4-[[5-(2-chloro-3-fluorophenyl)-1,2,3,6-tetrahydropyridin-6-yl]methoxy]-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide.

Molecular Properties

Compound Name5-chloro-4-[[5-(2-chloro-3-fluorophenyl)-1,2,3,6-tetrahydropyridin-6-yl]methoxy]-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide
PubChem CID145406749
Molecular FormulaC21H17Cl2F2N3O3S2
Molecular Weight532.42 g/mol
Exact Mass531.01
IUPAC Name5-chloro-4-[[5-(2-chloro-3-fluorophenyl)-1,2,3,6-tetrahydropyridin-6-yl]methoxy]-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide
SMILESO=S(=O)(Nc1cscn1)c1cc(Cl)c(OCC2NCCC=C2c2cccc(F)c2Cl)cc1F
InChIInChI=1S/C21H17Cl2F2N3O3S2/c22-14-7-19(33(29,30)28-20-10-32-11-27-20)16(25)8-18(14)31-9-17-12(4-2-6-26-17)13-3-1-5-15(24)21(13)23/h1,3-5,7-8,10-11,17,26,28H,2,6,9H2
InChIKeyUAGWDHXQZFCFOO-UHFFFAOYSA-N
XLogP5.35
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.42
LogP ≤ 55.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-[[6-amino-2-(3-chlorophenyl)cyclohex-2-en-1-yl]methoxy]-5-chloro-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide
CID 145406769
5-chloro-4-[[2-(3,5-difluorophenyl)cyclohex-2-en-1-yl]methoxy]-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide
CID 145406386
4-[[6-amino-2-(4-fluorophenyl)-6-methylcyclohex-2-en-1-yl]methoxy]-5-chloro-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide
CID 145406682
5-chloro-2-fluoro-4-[[4-(4-fluorophenyl)-1,2,3,6-tetrahydropyridin-3-yl]methoxy]-N-(1,3-thiazol-4-yl)benzenesulfonamide
CID 145406505
5-chloro-4-[[5-(2-chloro-4-fluorophenyl)-1,2,3,6-tetrahydropyridin-6-yl]methoxy]-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfinamide
CID 145406498
5-chloro-2-fluoro-4-[3-(2-fluorophenyl)propoxy]-N-(1,3-thiazol-4-yl)benzenesulfonamide
CID 175233055
2,5-difluoro-4-[[(1R,6R)-2-(4-fluorophenyl)-6-(methylamino)cyclohex-2-en-1-yl]methoxy]-N-(1,3-thiazol-4-yl)benzenesulfonamide
CID 145406295
5-chloro-2-fluoro-4-[[2-(4-fluorophenyl)cyclohex-2-en-1-yl]methylamino]-N-(1,3-thiazol-4-yl)benzenesulfonamide
CID 145406591
4-[[(6R)-6-(dimethylamino)-2-(4-fluorophenyl)cyclohex-2-en-1-yl]methoxy]-2,5-difluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide
CID 145406758
5-chloro-2-fluoro-4-[1-(2-phenylethyl)piperidin-4-yl]oxy-N-(1,3-thiazol-4-yl)benzenesulfonamide
CID 175106146
4-[[6-amino-2-(4-chloro-3-fluorophenyl)cyclohex-2-en-1-yl]methylamino]-5-chloro-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide
CID 145406475
4-(4-chlorophenoxy)-2,5-difluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide
CID 141418403

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-[[5-(2-chloro-3-fluorophenyl)-1,2,3,6-tetrahydropyridin-6-yl]methoxy]-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide?
The IUPAC name of 5-chloro-4-[[5-(2-chloro-3-fluorophenyl)-1,2,3,6-tetrahydropyridin-6-yl]methoxy]-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide (CID 145406749) is 5-chloro-4-[[5-(2-chloro-3-fluorophenyl)-1,2,3,6-tetrahydropyridin-6-yl]methoxy]-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide.
What is the SMILES notation for 5-chloro-4-[[5-(2-chloro-3-fluorophenyl)-1,2,3,6-tetrahydropyridin-6-yl]methoxy]-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide?
The canonical SMILES for 5-chloro-4-[[5-(2-chloro-3-fluorophenyl)-1,2,3,6-tetrahydropyridin-6-yl]methoxy]-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide is O=S(=O)(Nc1cscn1)c1cc(Cl)c(OCC2NCCC=C2c2cccc(F)c2Cl)cc1F.
What is the InChIKey of 5-chloro-4-[[5-(2-chloro-3-fluorophenyl)-1,2,3,6-tetrahydropyridin-6-yl]methoxy]-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide?
The InChIKey is UAGWDHXQZFCFOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17Cl2F2N3O3S2/c22-14-7-19(33(29,30)28-20-10-32-11-27-20)16(25)8-18(14)31-9-17-12(4-2-6-26-17)13-3-1-5-15(24)21(13)23/h1,3-5,7-8,10-11,17,26,28H,2,6,9H2.
What are the key properties of 5-chloro-4-[[5-(2-chloro-3-fluorophenyl)-1,2,3,6-tetrahydropyridin-6-yl]methoxy]-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide?
5-chloro-4-[[5-(2-chloro-3-fluorophenyl)-1,2,3,6-tetrahydropyridin-6-yl]methoxy]-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide has a molecular weight of 532.42 g/mol, XLogP of 5.35, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-[[5-(2-chloro-3-fluorophenyl)-1,2,3,6-tetrahydropyridin-6-yl]methoxy]-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide is sourced from PubChem (CID 145406749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).