3-cyano-4-[4-(4-cyanopyrazol-1-yl)phenoxy]-N-(1,3-thiazol-2-yl)benzenesulfonamide

C20H12N6O3S2 — CID 71720575

IUPAC3-cyano-4-[4-(4-cyanopyrazol-1-yl)phenoxy]-N-(1,3-thiazol-2-yl)benzenesulfonamide
SMILESN#Cc1cnn(-c2ccc(Oc3ccc(S(=O)(=O)Nc4nccs4)cc3C#N)cc2)c1
InChIInChI=1S/C20H12N6O3S2/c21-10-14-12-24-26(13-14)16-1-3-17(4-2-16)29-19-6-5-18(9-15(19)11-22)31(27,28)25-20-23-7-8-30-20/h1-9,12-13H,(H,23,25)
InChIKeyHHFKSRYZXUZJOU-UHFFFAOYSA-N
MW448.49 g/mol
LogP3.67
Rot. Bonds6

About 3-cyano-4-[4-(4-cyanopyrazol-1-yl)phenoxy]-N-(1,3-thiazol-2-yl)benzenesulfonamide

3-cyano-4-[4-(4-cyanopyrazol-1-yl)phenoxy]-N-(1,3-thiazol-2-yl)benzenesulfonamide (PubChem CID 71720575) has the molecular formula C20H12N6O3S2 and a molecular weight of 448.49 g/mol. Its IUPAC name is 3-cyano-4-[4-(4-cyanopyrazol-1-yl)phenoxy]-N-(1,3-thiazol-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name3-cyano-4-[4-(4-cyanopyrazol-1-yl)phenoxy]-N-(1,3-thiazol-2-yl)benzenesulfonamide
PubChem CID71720575
Molecular FormulaC20H12N6O3S2
Molecular Weight448.49 g/mol
Exact Mass448.04
IUPAC Name3-cyano-4-[4-(4-cyanopyrazol-1-yl)phenoxy]-N-(1,3-thiazol-2-yl)benzenesulfonamide
SMILESN#Cc1cnn(-c2ccc(Oc3ccc(S(=O)(=O)Nc4nccs4)cc3C#N)cc2)c1
InChIInChI=1S/C20H12N6O3S2/c21-10-14-12-24-26(13-14)16-1-3-17(4-2-16)29-19-6-5-18(9-15(19)11-22)31(27,28)25-20-23-7-8-30-20/h1-9,12-13H,(H,23,25)
InChIKeyHHFKSRYZXUZJOU-UHFFFAOYSA-N
XLogP3.67
TPSA133.69 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.49
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-cyano-4-[4-(4-cyanopyrazol-1-yl)phenoxy]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The IUPAC name of 3-cyano-4-[4-(4-cyanopyrazol-1-yl)phenoxy]-N-(1,3-thiazol-2-yl)benzenesulfonamide (CID 71720575) is 3-cyano-4-[4-(4-cyanopyrazol-1-yl)phenoxy]-N-(1,3-thiazol-2-yl)benzenesulfonamide.
What is the SMILES notation for 3-cyano-4-[4-(4-cyanopyrazol-1-yl)phenoxy]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The canonical SMILES for 3-cyano-4-[4-(4-cyanopyrazol-1-yl)phenoxy]-N-(1,3-thiazol-2-yl)benzenesulfonamide is N#Cc1cnn(-c2ccc(Oc3ccc(S(=O)(=O)Nc4nccs4)cc3C#N)cc2)c1.
What is the InChIKey of 3-cyano-4-[4-(4-cyanopyrazol-1-yl)phenoxy]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The InChIKey is HHFKSRYZXUZJOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12N6O3S2/c21-10-14-12-24-26(13-14)16-1-3-17(4-2-16)29-19-6-5-18(9-15(19)11-22)31(27,28)25-20-23-7-8-30-20/h1-9,12-13H,(H,23,25).
What are the key properties of 3-cyano-4-[4-(4-cyanopyrazol-1-yl)phenoxy]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
3-cyano-4-[4-(4-cyanopyrazol-1-yl)phenoxy]-N-(1,3-thiazol-2-yl)benzenesulfonamide has a molecular weight of 448.49 g/mol, XLogP of 3.67, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-4-[4-(4-cyanopyrazol-1-yl)phenoxy]-N-(1,3-thiazol-2-yl)benzenesulfonamide is sourced from PubChem (CID 71720575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).