4-[4-(difluoromethoxy)-2-(1H-pyrazol-4-yl)phenoxy]-2,5-difluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide

C18H11F4N5O4S2 — CID 71716882

IUPAC4-[4-(difluoromethoxy)-2-(1H-pyrazol-4-yl)phenoxy]-2,5-difluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
SMILESO=S(=O)(Nc1ncns1)c1cc(F)c(Oc2ccc(OC(F)F)cc2-c2cn[nH]c2)cc1F
InChIInChI=1S/C18H11F4N5O4S2/c19-12-5-16(33(28,29)27-18-23-8-26-32-18)13(20)4-15(12)31-14-2-1-10(30-17(21)22)3-11(14)9-6-24-25-7-9/h1-8,17H,(H,24,25)(H,23,26,27)
InChIKeyKARURLYELGQKFC-UHFFFAOYSA-N
MW501.44 g/mol
LogP4.40
Rot. Bonds8

About 4-[4-(difluoromethoxy)-2-(1H-pyrazol-4-yl)phenoxy]-2,5-difluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide

4-[4-(difluoromethoxy)-2-(1H-pyrazol-4-yl)phenoxy]-2,5-difluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide (PubChem CID 71716882) has the molecular formula C18H11F4N5O4S2 and a molecular weight of 501.44 g/mol. Its IUPAC name is 4-[4-(difluoromethoxy)-2-(1H-pyrazol-4-yl)phenoxy]-2,5-difluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-[4-(difluoromethoxy)-2-(1H-pyrazol-4-yl)phenoxy]-2,5-difluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
PubChem CID71716882
Molecular FormulaC18H11F4N5O4S2
Molecular Weight501.44 g/mol
Exact Mass501.02
IUPAC Name4-[4-(difluoromethoxy)-2-(1H-pyrazol-4-yl)phenoxy]-2,5-difluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
SMILESO=S(=O)(Nc1ncns1)c1cc(F)c(Oc2ccc(OC(F)F)cc2-c2cn[nH]c2)cc1F
InChIInChI=1S/C18H11F4N5O4S2/c19-12-5-16(33(28,29)27-18-23-8-26-32-18)13(20)4-15(12)31-14-2-1-10(30-17(21)22)3-11(14)9-6-24-25-7-9/h1-8,17H,(H,24,25)(H,23,26,27)
InChIKeyKARURLYELGQKFC-UHFFFAOYSA-N
XLogP4.40
TPSA119.09 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.44
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(difluoromethoxy)-2-(1H-pyrazol-4-yl)phenoxy]-2,5-difluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide?
The IUPAC name of 4-[4-(difluoromethoxy)-2-(1H-pyrazol-4-yl)phenoxy]-2,5-difluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide (CID 71716882) is 4-[4-(difluoromethoxy)-2-(1H-pyrazol-4-yl)phenoxy]-2,5-difluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide.
What is the SMILES notation for 4-[4-(difluoromethoxy)-2-(1H-pyrazol-4-yl)phenoxy]-2,5-difluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide?
The canonical SMILES for 4-[4-(difluoromethoxy)-2-(1H-pyrazol-4-yl)phenoxy]-2,5-difluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide is O=S(=O)(Nc1ncns1)c1cc(F)c(Oc2ccc(OC(F)F)cc2-c2cn[nH]c2)cc1F.
What is the InChIKey of 4-[4-(difluoromethoxy)-2-(1H-pyrazol-4-yl)phenoxy]-2,5-difluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide?
The InChIKey is KARURLYELGQKFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11F4N5O4S2/c19-12-5-16(33(28,29)27-18-23-8-26-32-18)13(20)4-15(12)31-14-2-1-10(30-17(21)22)3-11(14)9-6-24-25-7-9/h1-8,17H,(H,24,25)(H,23,26,27).
What are the key properties of 4-[4-(difluoromethoxy)-2-(1H-pyrazol-4-yl)phenoxy]-2,5-difluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide?
4-[4-(difluoromethoxy)-2-(1H-pyrazol-4-yl)phenoxy]-2,5-difluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide has a molecular weight of 501.44 g/mol, XLogP of 4.40, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(difluoromethoxy)-2-(1H-pyrazol-4-yl)phenoxy]-2,5-difluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide is sourced from PubChem (CID 71716882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).