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

C17H11ClFN5O3S2 — CID 71716250

IUPAC3-chloro-4-[4-fluoro-2-(1H-pyrazol-5-yl)phenoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
SMILESO=S(=O)(Nc1ncns1)c1ccc(Oc2ccc(F)cc2-c2ccn[nH]2)c(Cl)c1
InChIInChI=1S/C17H11ClFN5O3S2/c18-13-8-11(29(25,26)24-17-20-9-22-28-17)2-4-16(13)27-15-3-1-10(19)7-12(15)14-5-6-21-23-14/h1-9H,(H,21,23)(H,20,22,24)
InChIKeyNACXACLLNMNXKW-UHFFFAOYSA-N
MW451.89 g/mol
LogP4.31
Rot. Bonds6

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

3-chloro-4-[4-fluoro-2-(1H-pyrazol-5-yl)phenoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide (PubChem CID 71716250) has the molecular formula C17H11ClFN5O3S2 and a molecular weight of 451.89 g/mol. Its IUPAC name is 3-chloro-4-[4-fluoro-2-(1H-pyrazol-5-yl)phenoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide.

Molecular Properties

Compound Name3-chloro-4-[4-fluoro-2-(1H-pyrazol-5-yl)phenoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
PubChem CID71716250
Molecular FormulaC17H11ClFN5O3S2
Molecular Weight451.89 g/mol
Exact Mass451.00
IUPAC Name3-chloro-4-[4-fluoro-2-(1H-pyrazol-5-yl)phenoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
SMILESO=S(=O)(Nc1ncns1)c1ccc(Oc2ccc(F)cc2-c2ccn[nH]2)c(Cl)c1
InChIInChI=1S/C17H11ClFN5O3S2/c18-13-8-11(29(25,26)24-17-20-9-22-28-17)2-4-16(13)27-15-3-1-10(19)7-12(15)14-5-6-21-23-14/h1-9H,(H,21,23)(H,20,22,24)
InChIKeyNACXACLLNMNXKW-UHFFFAOYSA-N
XLogP4.31
TPSA109.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.89
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4-{4-Chloro-2-[1-(1-methylazetidin-3-yl)-1H-pyrazol-5-yl]phenoxy}-2,5-difluoro-N-1,2,4-thiadiazol-5-ylbenzenesulfonamide
CID 46841499
4-[4-chloro-5-fluoro-2-(1H-pyrazol-4-yl)phenoxy]-2,5-difluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
CID 71716910
4-[2-(5-amino-1H-pyrazol-4-yl)-4-chlorophenoxy]-3-chloro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
CID 71718741
2,5-difluoro-4-[2-(1H-pyrazol-5-yl)-4-(trifluoromethyl)phenoxy]-N-1,2,4-thiadiazol-5-ylbenzenesulfonamide
CID 46840947
3-cyano-4-[2-(1H-pyrazol-5-yl)-4-(trifluoromethoxy)phenoxy]-N-1,2,4-thiadiazol-5-ylbenzenesulfonamide
CID 46840951
4-[2-(5-amino-1H-pyrazol-4-yl)-4-chlorophenoxy]-5-chloro-2-fluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
CID 46841079
NaV1.7 Blocker-801
CID 46841215
4-[4-chloro-5-fluoro-2-(1H-pyrazol-4-yl)phenoxy]-3-cyano-N-1,2,4-thiadiazol-5-ylbenzenesulfonamide
CID 46841218
4-[2-[2-(azetidin-3-yl)pyrazol-3-yl]-4-fluorophenoxy]-5-chloro-2-fluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
CID 46841498
5-chloro-2-fluoro-4-[4-fluoro-2-[2-(1-methylazetidin-3-yl)pyrazol-3-yl]phenoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
CID 57494823
4-[4-chloro-2-(1H-pyrazol-5-yl)phenoxy]-3-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 71716175
5-chloro-4-(5-cyano-2-pyridazin-4-ylphenoxy)-2-fluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
CID 71716247

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[4-fluoro-2-(1H-pyrazol-5-yl)phenoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide?
The IUPAC name of 3-chloro-4-[4-fluoro-2-(1H-pyrazol-5-yl)phenoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide (CID 71716250) is 3-chloro-4-[4-fluoro-2-(1H-pyrazol-5-yl)phenoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide.
What is the SMILES notation for 3-chloro-4-[4-fluoro-2-(1H-pyrazol-5-yl)phenoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide?
The canonical SMILES for 3-chloro-4-[4-fluoro-2-(1H-pyrazol-5-yl)phenoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide is O=S(=O)(Nc1ncns1)c1ccc(Oc2ccc(F)cc2-c2ccn[nH]2)c(Cl)c1.
What is the InChIKey of 3-chloro-4-[4-fluoro-2-(1H-pyrazol-5-yl)phenoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide?
The InChIKey is NACXACLLNMNXKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11ClFN5O3S2/c18-13-8-11(29(25,26)24-17-20-9-22-28-17)2-4-16(13)27-15-3-1-10(19)7-12(15)14-5-6-21-23-14/h1-9H,(H,21,23)(H,20,22,24).
What are the key properties of 3-chloro-4-[4-fluoro-2-(1H-pyrazol-5-yl)phenoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide?
3-chloro-4-[4-fluoro-2-(1H-pyrazol-5-yl)phenoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide has a molecular weight of 451.89 g/mol, XLogP of 4.31, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[4-fluoro-2-(1H-pyrazol-5-yl)phenoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide is sourced from PubChem (CID 71716250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).