3-cyano-4-[4-(2-ethyl-5-methylpyrazol-3-yl)phenoxy]-N-(1,3-thiazol-2-yl)benzenesulfonamide

C22H19N5O3S2 — CID 71716188

IUPAC3-cyano-4-[4-(2-ethyl-5-methylpyrazol-3-yl)phenoxy]-N-(1,3-thiazol-2-yl)benzenesulfonamide
SMILESCCn1nc(C)cc1-c1ccc(Oc2ccc(S(=O)(=O)Nc3nccs3)cc2C#N)cc1
InChIInChI=1S/C22H19N5O3S2/c1-3-27-20(12-15(2)25-27)16-4-6-18(7-5-16)30-21-9-8-19(13-17(21)14-23)32(28,29)26-22-24-10-11-31-22/h4-13H,3H2,1-2H3,(H,24,26)
InChIKeySLDPWMPROSLAHJ-UHFFFAOYSA-N
MW465.56 g/mol
LogP4.80
Rot. Bonds7

About 3-cyano-4-[4-(2-ethyl-5-methylpyrazol-3-yl)phenoxy]-N-(1,3-thiazol-2-yl)benzenesulfonamide

3-cyano-4-[4-(2-ethyl-5-methylpyrazol-3-yl)phenoxy]-N-(1,3-thiazol-2-yl)benzenesulfonamide (PubChem CID 71716188) has the molecular formula C22H19N5O3S2 and a molecular weight of 465.56 g/mol. Its IUPAC name is 3-cyano-4-[4-(2-ethyl-5-methylpyrazol-3-yl)phenoxy]-N-(1,3-thiazol-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name3-cyano-4-[4-(2-ethyl-5-methylpyrazol-3-yl)phenoxy]-N-(1,3-thiazol-2-yl)benzenesulfonamide
PubChem CID71716188
Molecular FormulaC22H19N5O3S2
Molecular Weight465.56 g/mol
Exact Mass465.09
IUPAC Name3-cyano-4-[4-(2-ethyl-5-methylpyrazol-3-yl)phenoxy]-N-(1,3-thiazol-2-yl)benzenesulfonamide
SMILESCCn1nc(C)cc1-c1ccc(Oc2ccc(S(=O)(=O)Nc3nccs3)cc2C#N)cc1
InChIInChI=1S/C22H19N5O3S2/c1-3-27-20(12-15(2)25-27)16-4-6-18(7-5-16)30-21-9-8-19(13-17(21)14-23)32(28,29)26-22-24-10-11-31-22/h4-13H,3H2,1-2H3,(H,24,26)
InChIKeySLDPWMPROSLAHJ-UHFFFAOYSA-N
XLogP4.80
TPSA109.90 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.56
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-cyano-4-[4-(2-ethyl-5-methylpyrazol-3-yl)phenoxy]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The IUPAC name of 3-cyano-4-[4-(2-ethyl-5-methylpyrazol-3-yl)phenoxy]-N-(1,3-thiazol-2-yl)benzenesulfonamide (CID 71716188) is 3-cyano-4-[4-(2-ethyl-5-methylpyrazol-3-yl)phenoxy]-N-(1,3-thiazol-2-yl)benzenesulfonamide.
What is the SMILES notation for 3-cyano-4-[4-(2-ethyl-5-methylpyrazol-3-yl)phenoxy]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The canonical SMILES for 3-cyano-4-[4-(2-ethyl-5-methylpyrazol-3-yl)phenoxy]-N-(1,3-thiazol-2-yl)benzenesulfonamide is CCn1nc(C)cc1-c1ccc(Oc2ccc(S(=O)(=O)Nc3nccs3)cc2C#N)cc1.
What is the InChIKey of 3-cyano-4-[4-(2-ethyl-5-methylpyrazol-3-yl)phenoxy]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The InChIKey is SLDPWMPROSLAHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N5O3S2/c1-3-27-20(12-15(2)25-27)16-4-6-18(7-5-16)30-21-9-8-19(13-17(21)14-23)32(28,29)26-22-24-10-11-31-22/h4-13H,3H2,1-2H3,(H,24,26).
What are the key properties of 3-cyano-4-[4-(2-ethyl-5-methylpyrazol-3-yl)phenoxy]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
3-cyano-4-[4-(2-ethyl-5-methylpyrazol-3-yl)phenoxy]-N-(1,3-thiazol-2-yl)benzenesulfonamide has a molecular weight of 465.56 g/mol, XLogP of 4.80, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-4-[4-(2-ethyl-5-methylpyrazol-3-yl)phenoxy]-N-(1,3-thiazol-2-yl)benzenesulfonamide is sourced from PubChem (CID 71716188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).