5-chloro-2-fluoro-4-[1-(2-phenylethyl)piperidin-4-yl]oxy-N-(1,3-thiazol-4-yl)benzenesulfonamide

C22H23ClFN3O3S2 — CID 175106146

IUPAC5-chloro-2-fluoro-4-[1-(2-phenylethyl)piperidin-4-yl]oxy-N-(1,3-thiazol-4-yl)benzenesulfonamide
SMILESO=S(=O)(Nc1cscn1)c1cc(Cl)c(OC2CCN(CCc3ccccc3)CC2)cc1F
InChIInChI=1S/C22H23ClFN3O3S2/c23-18-12-21(32(28,29)26-22-14-31-15-25-22)19(24)13-20(18)30-17-7-10-27(11-8-17)9-6-16-4-2-1-3-5-16/h1-5,12-15,17,26H,6-11H2
InChIKeyIYYVMVIVEIYFCO-UHFFFAOYSA-N
MW496.03 g/mol
LogP4.82
Rot. Bonds8

About 5-chloro-2-fluoro-4-[1-(2-phenylethyl)piperidin-4-yl]oxy-N-(1,3-thiazol-4-yl)benzenesulfonamide

5-chloro-2-fluoro-4-[1-(2-phenylethyl)piperidin-4-yl]oxy-N-(1,3-thiazol-4-yl)benzenesulfonamide (PubChem CID 175106146) has the molecular formula C22H23ClFN3O3S2 and a molecular weight of 496.03 g/mol. Its IUPAC name is 5-chloro-2-fluoro-4-[1-(2-phenylethyl)piperidin-4-yl]oxy-N-(1,3-thiazol-4-yl)benzenesulfonamide.

Molecular Properties

Compound Name5-chloro-2-fluoro-4-[1-(2-phenylethyl)piperidin-4-yl]oxy-N-(1,3-thiazol-4-yl)benzenesulfonamide
PubChem CID175106146
Molecular FormulaC22H23ClFN3O3S2
Molecular Weight496.03 g/mol
Exact Mass495.09
IUPAC Name5-chloro-2-fluoro-4-[1-(2-phenylethyl)piperidin-4-yl]oxy-N-(1,3-thiazol-4-yl)benzenesulfonamide
SMILESO=S(=O)(Nc1cscn1)c1cc(Cl)c(OC2CCN(CCc3ccccc3)CC2)cc1F
InChIInChI=1S/C22H23ClFN3O3S2/c23-18-12-21(32(28,29)26-22-14-31-15-25-22)19(24)13-20(18)30-17-7-10-27(11-8-17)9-6-16-4-2-1-3-5-16/h1-5,12-15,17,26H,6-11H2
InChIKeyIYYVMVIVEIYFCO-UHFFFAOYSA-N
XLogP4.82
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.03
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-fluoro-4-[1-(2-phenylethyl)piperidin-4-yl]oxy-N-(1,3-thiazol-4-yl)benzenesulfonamide?
The IUPAC name of 5-chloro-2-fluoro-4-[1-(2-phenylethyl)piperidin-4-yl]oxy-N-(1,3-thiazol-4-yl)benzenesulfonamide (CID 175106146) is 5-chloro-2-fluoro-4-[1-(2-phenylethyl)piperidin-4-yl]oxy-N-(1,3-thiazol-4-yl)benzenesulfonamide.
What is the SMILES notation for 5-chloro-2-fluoro-4-[1-(2-phenylethyl)piperidin-4-yl]oxy-N-(1,3-thiazol-4-yl)benzenesulfonamide?
The canonical SMILES for 5-chloro-2-fluoro-4-[1-(2-phenylethyl)piperidin-4-yl]oxy-N-(1,3-thiazol-4-yl)benzenesulfonamide is O=S(=O)(Nc1cscn1)c1cc(Cl)c(OC2CCN(CCc3ccccc3)CC2)cc1F.
What is the InChIKey of 5-chloro-2-fluoro-4-[1-(2-phenylethyl)piperidin-4-yl]oxy-N-(1,3-thiazol-4-yl)benzenesulfonamide?
The InChIKey is IYYVMVIVEIYFCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClFN3O3S2/c23-18-12-21(32(28,29)26-22-14-31-15-25-22)19(24)13-20(18)30-17-7-10-27(11-8-17)9-6-16-4-2-1-3-5-16/h1-5,12-15,17,26H,6-11H2.
What are the key properties of 5-chloro-2-fluoro-4-[1-(2-phenylethyl)piperidin-4-yl]oxy-N-(1,3-thiazol-4-yl)benzenesulfonamide?
5-chloro-2-fluoro-4-[1-(2-phenylethyl)piperidin-4-yl]oxy-N-(1,3-thiazol-4-yl)benzenesulfonamide has a molecular weight of 496.03 g/mol, XLogP of 4.82, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-fluoro-4-[1-(2-phenylethyl)piperidin-4-yl]oxy-N-(1,3-thiazol-4-yl)benzenesulfonamide is sourced from PubChem (CID 175106146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).