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

C17H9ClF3N5O3S2 — CID 71716910

IUPAC4-[4-chloro-5-fluoro-2-(1H-pyrazol-4-yl)phenoxy]-2,5-difluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
SMILESO=S(=O)(Nc1ncns1)c1cc(F)c(Oc2cc(F)c(Cl)cc2-c2cn[nH]c2)cc1F
InChIInChI=1S/C17H9ClF3N5O3S2/c18-10-1-9(8-5-23-24-6-8)14(2-11(10)19)29-15-3-13(21)16(4-12(15)20)31(27,28)26-17-22-7-25-30-17/h1-7H,(H,23,24)(H,22,25,26)
InChIKeyUHUQHKDDWHLZJU-UHFFFAOYSA-N
MW487.87 g/mol
LogP4.59
Rot. Bonds6

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

4-[4-chloro-5-fluoro-2-(1H-pyrazol-4-yl)phenoxy]-2,5-difluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide (PubChem CID 71716910) has the molecular formula C17H9ClF3N5O3S2 and a molecular weight of 487.87 g/mol. Its IUPAC name is 4-[4-chloro-5-fluoro-2-(1H-pyrazol-4-yl)phenoxy]-2,5-difluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-[4-chloro-5-fluoro-2-(1H-pyrazol-4-yl)phenoxy]-2,5-difluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
PubChem CID71716910
Molecular FormulaC17H9ClF3N5O3S2
Molecular Weight487.87 g/mol
Exact Mass486.98
IUPAC Name4-[4-chloro-5-fluoro-2-(1H-pyrazol-4-yl)phenoxy]-2,5-difluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
SMILESO=S(=O)(Nc1ncns1)c1cc(F)c(Oc2cc(F)c(Cl)cc2-c2cn[nH]c2)cc1F
InChIInChI=1S/C17H9ClF3N5O3S2/c18-10-1-9(8-5-23-24-6-8)14(2-11(10)19)29-15-3-13(21)16(4-12(15)20)31(27,28)26-17-22-7-25-30-17/h1-7H,(H,23,24)(H,22,25,26)
InChIKeyUHUQHKDDWHLZJU-UHFFFAOYSA-N
XLogP4.59
TPSA109.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.87
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[4-chloro-5-fluoro-2-(1H-pyrazol-4-yl)phenoxy]-2,5-difluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide?
The IUPAC name of 4-[4-chloro-5-fluoro-2-(1H-pyrazol-4-yl)phenoxy]-2,5-difluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide (CID 71716910) is 4-[4-chloro-5-fluoro-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-chloro-5-fluoro-2-(1H-pyrazol-4-yl)phenoxy]-2,5-difluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide?
The canonical SMILES for 4-[4-chloro-5-fluoro-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(Oc2cc(F)c(Cl)cc2-c2cn[nH]c2)cc1F.
What is the InChIKey of 4-[4-chloro-5-fluoro-2-(1H-pyrazol-4-yl)phenoxy]-2,5-difluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide?
The InChIKey is UHUQHKDDWHLZJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9ClF3N5O3S2/c18-10-1-9(8-5-23-24-6-8)14(2-11(10)19)29-15-3-13(21)16(4-12(15)20)31(27,28)26-17-22-7-25-30-17/h1-7H,(H,23,24)(H,22,25,26).
What are the key properties of 4-[4-chloro-5-fluoro-2-(1H-pyrazol-4-yl)phenoxy]-2,5-difluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide?
4-[4-chloro-5-fluoro-2-(1H-pyrazol-4-yl)phenoxy]-2,5-difluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide has a molecular weight of 487.87 g/mol, XLogP of 4.59, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-chloro-5-fluoro-2-(1H-pyrazol-4-yl)phenoxy]-2,5-difluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide is sourced from PubChem (CID 71716910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).