4-[4-chloro-2-[2-(1-ethylazetidin-3-yl)pyrazol-3-yl]phenoxy]-2,5-difluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide

C22H19ClF2N6O3S2 — CID 71718145

IUPAC4-[4-chloro-2-[2-(1-ethylazetidin-3-yl)pyrazol-3-yl]phenoxy]-2,5-difluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
SMILESCCN1CC(n2nccc2-c2cc(Cl)ccc2Oc2cc(F)c(S(=O)(=O)Nc3ncns3)cc2F)C1
InChIInChI=1S/C22H19ClF2N6O3S2/c1-2-30-10-14(11-30)31-18(5-6-27-31)15-7-13(23)3-4-19(15)34-20-8-17(25)21(9-16(20)24)36(32,33)29-22-26-12-28-35-22/h3-9,12,14H,2,10-11H2,1H3,(H,26,28,29)
InChIKeyMJZKCDNMWZEXRD-UHFFFAOYSA-N
MW553.02 g/mol
LogP4.80
Rot. Bonds8

About 4-[4-chloro-2-[2-(1-ethylazetidin-3-yl)pyrazol-3-yl]phenoxy]-2,5-difluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide

4-[4-chloro-2-[2-(1-ethylazetidin-3-yl)pyrazol-3-yl]phenoxy]-2,5-difluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide (PubChem CID 71718145) has the molecular formula C22H19ClF2N6O3S2 and a molecular weight of 553.02 g/mol. Its IUPAC name is 4-[4-chloro-2-[2-(1-ethylazetidin-3-yl)pyrazol-3-yl]phenoxy]-2,5-difluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-[4-chloro-2-[2-(1-ethylazetidin-3-yl)pyrazol-3-yl]phenoxy]-2,5-difluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
PubChem CID71718145
Molecular FormulaC22H19ClF2N6O3S2
Molecular Weight553.02 g/mol
Exact Mass552.06
IUPAC Name4-[4-chloro-2-[2-(1-ethylazetidin-3-yl)pyrazol-3-yl]phenoxy]-2,5-difluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
SMILESCCN1CC(n2nccc2-c2cc(Cl)ccc2Oc2cc(F)c(S(=O)(=O)Nc3ncns3)cc2F)C1
InChIInChI=1S/C22H19ClF2N6O3S2/c1-2-30-10-14(11-30)31-18(5-6-27-31)15-7-13(23)3-4-19(15)34-20-8-17(25)21(9-16(20)24)36(32,33)29-22-26-12-28-35-22/h3-9,12,14H,2,10-11H2,1H3,(H,26,28,29)
InChIKeyMJZKCDNMWZEXRD-UHFFFAOYSA-N
XLogP4.80
TPSA102.24 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.02
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-[4-chloro-2-[2-(1-ethylazetidin-3-yl)pyrazol-3-yl]phenoxy]-2,5-difluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide?
The IUPAC name of 4-[4-chloro-2-[2-(1-ethylazetidin-3-yl)pyrazol-3-yl]phenoxy]-2,5-difluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide (CID 71718145) is 4-[4-chloro-2-[2-(1-ethylazetidin-3-yl)pyrazol-3-yl]phenoxy]-2,5-difluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide.
What is the SMILES notation for 4-[4-chloro-2-[2-(1-ethylazetidin-3-yl)pyrazol-3-yl]phenoxy]-2,5-difluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide?
The canonical SMILES for 4-[4-chloro-2-[2-(1-ethylazetidin-3-yl)pyrazol-3-yl]phenoxy]-2,5-difluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide is CCN1CC(n2nccc2-c2cc(Cl)ccc2Oc2cc(F)c(S(=O)(=O)Nc3ncns3)cc2F)C1.
What is the InChIKey of 4-[4-chloro-2-[2-(1-ethylazetidin-3-yl)pyrazol-3-yl]phenoxy]-2,5-difluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide?
The InChIKey is MJZKCDNMWZEXRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClF2N6O3S2/c1-2-30-10-14(11-30)31-18(5-6-27-31)15-7-13(23)3-4-19(15)34-20-8-17(25)21(9-16(20)24)36(32,33)29-22-26-12-28-35-22/h3-9,12,14H,2,10-11H2,1H3,(H,26,28,29).
What are the key properties of 4-[4-chloro-2-[2-(1-ethylazetidin-3-yl)pyrazol-3-yl]phenoxy]-2,5-difluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide?
4-[4-chloro-2-[2-(1-ethylazetidin-3-yl)pyrazol-3-yl]phenoxy]-2,5-difluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide has a molecular weight of 553.02 g/mol, XLogP of 4.80, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-chloro-2-[2-(1-ethylazetidin-3-yl)pyrazol-3-yl]phenoxy]-2,5-difluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide is sourced from PubChem (CID 71718145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).