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

C21H15ClN6O3S — CID 71716191

IUPAC4-[4-chloro-2-(2-methylpyrazol-3-yl)phenoxy]-3-cyano-N-pyrimidin-4-ylbenzenesulfonamide
SMILESCn1nccc1-c1cc(Cl)ccc1Oc1ccc(S(=O)(=O)Nc2ccncn2)cc1C#N
InChIInChI=1S/C21H15ClN6O3S/c1-28-18(6-9-26-28)17-11-15(22)2-4-20(17)31-19-5-3-16(10-14(19)12-23)32(29,30)27-21-7-8-24-13-25-21/h2-11,13H,1H3,(H,24,25,27)
InChIKeyUAZSVONYMBFLFK-UHFFFAOYSA-N
MW466.91 g/mol
LogP4.00
Rot. Bonds6

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

4-[4-chloro-2-(2-methylpyrazol-3-yl)phenoxy]-3-cyano-N-pyrimidin-4-ylbenzenesulfonamide (PubChem CID 71716191) has the molecular formula C21H15ClN6O3S and a molecular weight of 466.91 g/mol. Its IUPAC name is 4-[4-chloro-2-(2-methylpyrazol-3-yl)phenoxy]-3-cyano-N-pyrimidin-4-ylbenzenesulfonamide.

Molecular Properties

Compound Name4-[4-chloro-2-(2-methylpyrazol-3-yl)phenoxy]-3-cyano-N-pyrimidin-4-ylbenzenesulfonamide
PubChem CID71716191
Molecular FormulaC21H15ClN6O3S
Molecular Weight466.91 g/mol
Exact Mass466.06
IUPAC Name4-[4-chloro-2-(2-methylpyrazol-3-yl)phenoxy]-3-cyano-N-pyrimidin-4-ylbenzenesulfonamide
SMILESCn1nccc1-c1cc(Cl)ccc1Oc1ccc(S(=O)(=O)Nc2ccncn2)cc1C#N
InChIInChI=1S/C21H15ClN6O3S/c1-28-18(6-9-26-28)17-11-15(22)2-4-20(17)31-19-5-3-16(10-14(19)12-23)32(29,30)27-21-7-8-24-13-25-21/h2-11,13H,1H3,(H,24,25,27)
InChIKeyUAZSVONYMBFLFK-UHFFFAOYSA-N
XLogP4.00
TPSA122.79 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.91
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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-pyrimidin-4-ylbenzenesulfonamide?
The IUPAC name of 4-[4-chloro-2-(2-methylpyrazol-3-yl)phenoxy]-3-cyano-N-pyrimidin-4-ylbenzenesulfonamide (CID 71716191) is 4-[4-chloro-2-(2-methylpyrazol-3-yl)phenoxy]-3-cyano-N-pyrimidin-4-ylbenzenesulfonamide.
What is the SMILES notation for 4-[4-chloro-2-(2-methylpyrazol-3-yl)phenoxy]-3-cyano-N-pyrimidin-4-ylbenzenesulfonamide?
The canonical SMILES for 4-[4-chloro-2-(2-methylpyrazol-3-yl)phenoxy]-3-cyano-N-pyrimidin-4-ylbenzenesulfonamide is Cn1nccc1-c1cc(Cl)ccc1Oc1ccc(S(=O)(=O)Nc2ccncn2)cc1C#N.
What is the InChIKey of 4-[4-chloro-2-(2-methylpyrazol-3-yl)phenoxy]-3-cyano-N-pyrimidin-4-ylbenzenesulfonamide?
The InChIKey is UAZSVONYMBFLFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClN6O3S/c1-28-18(6-9-26-28)17-11-15(22)2-4-20(17)31-19-5-3-16(10-14(19)12-23)32(29,30)27-21-7-8-24-13-25-21/h2-11,13H,1H3,(H,24,25,27).
What are the key properties of 4-[4-chloro-2-(2-methylpyrazol-3-yl)phenoxy]-3-cyano-N-pyrimidin-4-ylbenzenesulfonamide?
4-[4-chloro-2-(2-methylpyrazol-3-yl)phenoxy]-3-cyano-N-pyrimidin-4-ylbenzenesulfonamide has a molecular weight of 466.91 g/mol, XLogP of 4.00, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-chloro-2-(2-methylpyrazol-3-yl)phenoxy]-3-cyano-N-pyrimidin-4-ylbenzenesulfonamide is sourced from PubChem (CID 71716191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).