4-[4-chloro-2-(2-methylpyrazol-3-yl)phenoxy]-3-cyano-N-pyridin-2-ylbenzenesulfonamide

C22H16ClN5O3S — CID 71717563

IUPAC4-[4-chloro-2-(2-methylpyrazol-3-yl)phenoxy]-3-cyano-N-pyridin-2-ylbenzenesulfonamide
SMILESCn1nccc1-c1cc(Cl)ccc1Oc1ccc(S(=O)(=O)Nc2ccccn2)cc1C#N
InChIInChI=1S/C22H16ClN5O3S/c1-28-19(9-11-26-28)18-13-16(23)5-7-21(18)31-20-8-6-17(12-15(20)14-24)32(29,30)27-22-4-2-3-10-25-22/h2-13H,1H3,(H,25,27)
InChIKeyQNCVYRPEZGNWJE-UHFFFAOYSA-N
MW465.92 g/mol
LogP4.60
Rot. Bonds6

About 4-[4-chloro-2-(2-methylpyrazol-3-yl)phenoxy]-3-cyano-N-pyridin-2-ylbenzenesulfonamide

4-[4-chloro-2-(2-methylpyrazol-3-yl)phenoxy]-3-cyano-N-pyridin-2-ylbenzenesulfonamide (PubChem CID 71717563) has the molecular formula C22H16ClN5O3S and a molecular weight of 465.92 g/mol. Its IUPAC name is 4-[4-chloro-2-(2-methylpyrazol-3-yl)phenoxy]-3-cyano-N-pyridin-2-ylbenzenesulfonamide.

Molecular Properties

Compound Name4-[4-chloro-2-(2-methylpyrazol-3-yl)phenoxy]-3-cyano-N-pyridin-2-ylbenzenesulfonamide
PubChem CID71717563
Molecular FormulaC22H16ClN5O3S
Molecular Weight465.92 g/mol
Exact Mass465.07
IUPAC Name4-[4-chloro-2-(2-methylpyrazol-3-yl)phenoxy]-3-cyano-N-pyridin-2-ylbenzenesulfonamide
SMILESCn1nccc1-c1cc(Cl)ccc1Oc1ccc(S(=O)(=O)Nc2ccccn2)cc1C#N
InChIInChI=1S/C22H16ClN5O3S/c1-28-19(9-11-26-28)18-13-16(23)5-7-21(18)31-20-8-6-17(12-15(20)14-24)32(29,30)27-22-4-2-3-10-25-22/h2-13H,1H3,(H,25,27)
InChIKeyQNCVYRPEZGNWJE-UHFFFAOYSA-N
XLogP4.60
TPSA109.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.92
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[4-chloro-2-(2-methylpyrazol-3-yl)phenoxy]-3-cyano-N-pyridin-2-ylbenzenesulfonamide?
The IUPAC name of 4-[4-chloro-2-(2-methylpyrazol-3-yl)phenoxy]-3-cyano-N-pyridin-2-ylbenzenesulfonamide (CID 71717563) is 4-[4-chloro-2-(2-methylpyrazol-3-yl)phenoxy]-3-cyano-N-pyridin-2-ylbenzenesulfonamide.
What is the SMILES notation for 4-[4-chloro-2-(2-methylpyrazol-3-yl)phenoxy]-3-cyano-N-pyridin-2-ylbenzenesulfonamide?
The canonical SMILES for 4-[4-chloro-2-(2-methylpyrazol-3-yl)phenoxy]-3-cyano-N-pyridin-2-ylbenzenesulfonamide is Cn1nccc1-c1cc(Cl)ccc1Oc1ccc(S(=O)(=O)Nc2ccccn2)cc1C#N.
What is the InChIKey of 4-[4-chloro-2-(2-methylpyrazol-3-yl)phenoxy]-3-cyano-N-pyridin-2-ylbenzenesulfonamide?
The InChIKey is QNCVYRPEZGNWJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClN5O3S/c1-28-19(9-11-26-28)18-13-16(23)5-7-21(18)31-20-8-6-17(12-15(20)14-24)32(29,30)27-22-4-2-3-10-25-22/h2-13H,1H3,(H,25,27).
What are the key properties of 4-[4-chloro-2-(2-methylpyrazol-3-yl)phenoxy]-3-cyano-N-pyridin-2-ylbenzenesulfonamide?
4-[4-chloro-2-(2-methylpyrazol-3-yl)phenoxy]-3-cyano-N-pyridin-2-ylbenzenesulfonamide has a molecular weight of 465.92 g/mol, XLogP of 4.60, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-chloro-2-(2-methylpyrazol-3-yl)phenoxy]-3-cyano-N-pyridin-2-ylbenzenesulfonamide is sourced from PubChem (CID 71717563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).