2,5-difluoro-4-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)phenoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide

C19H12F5N5O3S2 — CID 71719316

IUPAC2,5-difluoro-4-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)phenoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
SMILESCn1nccc1-c1cc(C(F)(F)F)ccc1Oc1cc(F)c(S(=O)(=O)Nc2ncns2)cc1F
InChIInChI=1S/C19H12F5N5O3S2/c1-29-14(4-5-26-29)11-6-10(19(22,23)24)2-3-15(11)32-16-7-13(21)17(8-12(16)20)34(30,31)28-18-25-9-27-33-18/h2-9H,1H3,(H,25,27,28)
InChIKeyRMYFSXSZPOTRMN-UHFFFAOYSA-N
MW517.46 g/mol
LogP4.83
Rot. Bonds6

About 2,5-difluoro-4-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)phenoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide

2,5-difluoro-4-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)phenoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide (PubChem CID 71719316) has the molecular formula C19H12F5N5O3S2 and a molecular weight of 517.46 g/mol. Its IUPAC name is 2,5-difluoro-4-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)phenoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide.

Molecular Properties

Compound Name2,5-difluoro-4-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)phenoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
PubChem CID71719316
Molecular FormulaC19H12F5N5O3S2
Molecular Weight517.46 g/mol
Exact Mass517.03
IUPAC Name2,5-difluoro-4-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)phenoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
SMILESCn1nccc1-c1cc(C(F)(F)F)ccc1Oc1cc(F)c(S(=O)(=O)Nc2ncns2)cc1F
InChIInChI=1S/C19H12F5N5O3S2/c1-29-14(4-5-26-29)11-6-10(19(22,23)24)2-3-15(11)32-16-7-13(21)17(8-12(16)20)34(30,31)28-18-25-9-27-33-18/h2-9H,1H3,(H,25,27,28)
InChIKeyRMYFSXSZPOTRMN-UHFFFAOYSA-N
XLogP4.83
TPSA99.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.46
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2,5-difluoro-4-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)phenoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide?
The IUPAC name of 2,5-difluoro-4-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)phenoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide (CID 71719316) is 2,5-difluoro-4-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)phenoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide.
What is the SMILES notation for 2,5-difluoro-4-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)phenoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide?
The canonical SMILES for 2,5-difluoro-4-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)phenoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide is Cn1nccc1-c1cc(C(F)(F)F)ccc1Oc1cc(F)c(S(=O)(=O)Nc2ncns2)cc1F.
What is the InChIKey of 2,5-difluoro-4-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)phenoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide?
The InChIKey is RMYFSXSZPOTRMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12F5N5O3S2/c1-29-14(4-5-26-29)11-6-10(19(22,23)24)2-3-15(11)32-16-7-13(21)17(8-12(16)20)34(30,31)28-18-25-9-27-33-18/h2-9H,1H3,(H,25,27,28).
What are the key properties of 2,5-difluoro-4-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)phenoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide?
2,5-difluoro-4-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)phenoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide has a molecular weight of 517.46 g/mol, XLogP of 4.83, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-difluoro-4-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)phenoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide is sourced from PubChem (CID 71719316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).