5-chloro-4-(4-chloro-2-piperidin-4-ylphenoxy)-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide

C20H18Cl2FN3O3S2 — CID 46840681

IUPAC5-chloro-4-(4-chloro-2-piperidin-4-ylphenoxy)-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide
SMILESO=S(=O)(Nc1cscn1)c1cc(Cl)c(Oc2ccc(Cl)cc2C2CCNCC2)cc1F
InChIInChI=1S/C20H18Cl2FN3O3S2/c21-13-1-2-17(14(7-13)12-3-5-24-6-4-12)29-18-9-16(23)19(8-15(18)22)31(27,28)26-20-10-30-11-25-20/h1-2,7-12,24,26H,3-6H2
InChIKeyWQGCPTNLXCGCEO-UHFFFAOYSA-N
MW502.42 g/mol
LogP5.65
Rot. Bonds6

About 5-chloro-4-(4-chloro-2-piperidin-4-ylphenoxy)-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide

5-chloro-4-(4-chloro-2-piperidin-4-ylphenoxy)-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide (PubChem CID 46840681) has the molecular formula C20H18Cl2FN3O3S2 and a molecular weight of 502.42 g/mol. Its IUPAC name is 5-chloro-4-(4-chloro-2-piperidin-4-ylphenoxy)-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide.

Molecular Properties

Compound Name5-chloro-4-(4-chloro-2-piperidin-4-ylphenoxy)-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide
PubChem CID46840681
Molecular FormulaC20H18Cl2FN3O3S2
Molecular Weight502.42 g/mol
Exact Mass501.02
IUPAC Name5-chloro-4-(4-chloro-2-piperidin-4-ylphenoxy)-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide
SMILESO=S(=O)(Nc1cscn1)c1cc(Cl)c(Oc2ccc(Cl)cc2C2CCNCC2)cc1F
InChIInChI=1S/C20H18Cl2FN3O3S2/c21-13-1-2-17(14(7-13)12-3-5-24-6-4-12)29-18-9-16(23)19(8-15(18)22)31(27,28)26-20-10-30-11-25-20/h1-2,7-12,24,26H,3-6H2
InChIKeyWQGCPTNLXCGCEO-UHFFFAOYSA-N
XLogP5.65
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.42
LogP ≤ 55.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-(4-chloro-2-piperidin-4-ylphenoxy)-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide?
The IUPAC name of 5-chloro-4-(4-chloro-2-piperidin-4-ylphenoxy)-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide (CID 46840681) is 5-chloro-4-(4-chloro-2-piperidin-4-ylphenoxy)-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide.
What is the SMILES notation for 5-chloro-4-(4-chloro-2-piperidin-4-ylphenoxy)-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide?
The canonical SMILES for 5-chloro-4-(4-chloro-2-piperidin-4-ylphenoxy)-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide is O=S(=O)(Nc1cscn1)c1cc(Cl)c(Oc2ccc(Cl)cc2C2CCNCC2)cc1F.
What is the InChIKey of 5-chloro-4-(4-chloro-2-piperidin-4-ylphenoxy)-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide?
The InChIKey is WQGCPTNLXCGCEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18Cl2FN3O3S2/c21-13-1-2-17(14(7-13)12-3-5-24-6-4-12)29-18-9-16(23)19(8-15(18)22)31(27,28)26-20-10-30-11-25-20/h1-2,7-12,24,26H,3-6H2.
What are the key properties of 5-chloro-4-(4-chloro-2-piperidin-4-ylphenoxy)-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide?
5-chloro-4-(4-chloro-2-piperidin-4-ylphenoxy)-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide has a molecular weight of 502.42 g/mol, XLogP of 5.65, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-(4-chloro-2-piperidin-4-ylphenoxy)-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide is sourced from PubChem (CID 46840681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).