4-[2-[2-(azetidin-3-yl)pyrazol-3-yl]-4-chlorophenoxy]-2,5-difluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide

C20H15ClF2N6O3S2 — CID 46841215

IUPAC4-[2-[2-(azetidin-3-yl)pyrazol-3-yl]-4-chlorophenoxy]-2,5-difluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
SMILESO=S(=O)(Nc1ncns1)c1cc(F)c(Oc2ccc(Cl)cc2-c2ccnn2C2CNC2)cc1F
InChIInChI=1S/C20H15ClF2N6O3S2/c21-11-1-2-17(13(5-11)16-3-4-26-29(16)12-8-24-9-12)32-18-6-15(23)19(7-14(18)22)34(30,31)28-20-25-10-27-33-20/h1-7,10,12,24H,8-9H2,(H,25,27,28)
InChIKeyCTGXRGQIIKAIKX-UHFFFAOYSA-N
MW524.96 g/mol
LogP4.07
Rot. Bonds7

About 4-[2-[2-(azetidin-3-yl)pyrazol-3-yl]-4-chlorophenoxy]-2,5-difluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide

4-[2-[2-(azetidin-3-yl)pyrazol-3-yl]-4-chlorophenoxy]-2,5-difluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide (PubChem CID 46841215) has the molecular formula C20H15ClF2N6O3S2 and a molecular weight of 524.96 g/mol. Its IUPAC name is 4-[2-[2-(azetidin-3-yl)pyrazol-3-yl]-4-chlorophenoxy]-2,5-difluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-[2-[2-(azetidin-3-yl)pyrazol-3-yl]-4-chlorophenoxy]-2,5-difluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
PubChem CID46841215
Molecular FormulaC20H15ClF2N6O3S2
Molecular Weight524.96 g/mol
Exact Mass524.03
IUPAC Name4-[2-[2-(azetidin-3-yl)pyrazol-3-yl]-4-chlorophenoxy]-2,5-difluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
SMILESO=S(=O)(Nc1ncns1)c1cc(F)c(Oc2ccc(Cl)cc2-c2ccnn2C2CNC2)cc1F
InChIInChI=1S/C20H15ClF2N6O3S2/c21-11-1-2-17(13(5-11)16-3-4-26-29(16)12-8-24-9-12)32-18-6-15(23)19(7-14(18)22)34(30,31)28-20-25-10-27-33-20/h1-7,10,12,24H,8-9H2,(H,25,27,28)
InChIKeyCTGXRGQIIKAIKX-UHFFFAOYSA-N
XLogP4.07
TPSA111.03 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.96
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-(azetidin-3-yl)pyrazol-3-yl]-4-chlorophenoxy]-2,5-difluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide?
The IUPAC name of 4-[2-[2-(azetidin-3-yl)pyrazol-3-yl]-4-chlorophenoxy]-2,5-difluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide (CID 46841215) is 4-[2-[2-(azetidin-3-yl)pyrazol-3-yl]-4-chlorophenoxy]-2,5-difluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide.
What is the SMILES notation for 4-[2-[2-(azetidin-3-yl)pyrazol-3-yl]-4-chlorophenoxy]-2,5-difluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide?
The canonical SMILES for 4-[2-[2-(azetidin-3-yl)pyrazol-3-yl]-4-chlorophenoxy]-2,5-difluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide is O=S(=O)(Nc1ncns1)c1cc(F)c(Oc2ccc(Cl)cc2-c2ccnn2C2CNC2)cc1F.
What is the InChIKey of 4-[2-[2-(azetidin-3-yl)pyrazol-3-yl]-4-chlorophenoxy]-2,5-difluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide?
The InChIKey is CTGXRGQIIKAIKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClF2N6O3S2/c21-11-1-2-17(13(5-11)16-3-4-26-29(16)12-8-24-9-12)32-18-6-15(23)19(7-14(18)22)34(30,31)28-20-25-10-27-33-20/h1-7,10,12,24H,8-9H2,(H,25,27,28).
What are the key properties of 4-[2-[2-(azetidin-3-yl)pyrazol-3-yl]-4-chlorophenoxy]-2,5-difluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide?
4-[2-[2-(azetidin-3-yl)pyrazol-3-yl]-4-chlorophenoxy]-2,5-difluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide has a molecular weight of 524.96 g/mol, XLogP of 4.07, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-(azetidin-3-yl)pyrazol-3-yl]-4-chlorophenoxy]-2,5-difluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide is sourced from PubChem (CID 46841215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).