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

C21H15ClN6O3S — CID 71718033

IUPAC4-[4-chloro-2-(2-methylpyrazol-3-yl)phenoxy]-3-cyano-N-pyrimidin-2-ylbenzenesulfonamide
SMILESCn1nccc1-c1cc(Cl)ccc1Oc1ccc(S(=O)(=O)Nc2ncccn2)cc1C#N
InChIInChI=1S/C21H15ClN6O3S/c1-28-18(7-10-26-28)17-12-15(22)3-5-20(17)31-19-6-4-16(11-14(19)13-23)32(29,30)27-21-24-8-2-9-25-21/h2-12H,1H3,(H,24,25,27)
InChIKeyWYFDKDQUJGPRLP-UHFFFAOYSA-N
MW466.91 g/mol
LogP4.00
Rot. Bonds6

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

4-[4-chloro-2-(2-methylpyrazol-3-yl)phenoxy]-3-cyano-N-pyrimidin-2-ylbenzenesulfonamide (PubChem CID 71718033) 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-2-ylbenzenesulfonamide.

Molecular Properties

Compound Name4-[4-chloro-2-(2-methylpyrazol-3-yl)phenoxy]-3-cyano-N-pyrimidin-2-ylbenzenesulfonamide
PubChem CID71718033
Molecular FormulaC21H15ClN6O3S
Molecular Weight466.91 g/mol
Exact Mass466.06
IUPAC Name4-[4-chloro-2-(2-methylpyrazol-3-yl)phenoxy]-3-cyano-N-pyrimidin-2-ylbenzenesulfonamide
SMILESCn1nccc1-c1cc(Cl)ccc1Oc1ccc(S(=O)(=O)Nc2ncccn2)cc1C#N
InChIInChI=1S/C21H15ClN6O3S/c1-28-18(7-10-26-28)17-12-15(22)3-5-20(17)31-19-6-4-16(11-14(19)13-23)32(29,30)27-21-24-8-2-9-25-21/h2-12H,1H3,(H,24,25,27)
InChIKeyWYFDKDQUJGPRLP-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-2-ylbenzenesulfonamide?
The IUPAC name of 4-[4-chloro-2-(2-methylpyrazol-3-yl)phenoxy]-3-cyano-N-pyrimidin-2-ylbenzenesulfonamide (CID 71718033) is 4-[4-chloro-2-(2-methylpyrazol-3-yl)phenoxy]-3-cyano-N-pyrimidin-2-ylbenzenesulfonamide.
What is the SMILES notation for 4-[4-chloro-2-(2-methylpyrazol-3-yl)phenoxy]-3-cyano-N-pyrimidin-2-ylbenzenesulfonamide?
The canonical SMILES for 4-[4-chloro-2-(2-methylpyrazol-3-yl)phenoxy]-3-cyano-N-pyrimidin-2-ylbenzenesulfonamide is Cn1nccc1-c1cc(Cl)ccc1Oc1ccc(S(=O)(=O)Nc2ncccn2)cc1C#N.
What is the InChIKey of 4-[4-chloro-2-(2-methylpyrazol-3-yl)phenoxy]-3-cyano-N-pyrimidin-2-ylbenzenesulfonamide?
The InChIKey is WYFDKDQUJGPRLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClN6O3S/c1-28-18(7-10-26-28)17-12-15(22)3-5-20(17)31-19-6-4-16(11-14(19)13-23)32(29,30)27-21-24-8-2-9-25-21/h2-12H,1H3,(H,24,25,27).
What are the key properties of 4-[4-chloro-2-(2-methylpyrazol-3-yl)phenoxy]-3-cyano-N-pyrimidin-2-ylbenzenesulfonamide?
4-[4-chloro-2-(2-methylpyrazol-3-yl)phenoxy]-3-cyano-N-pyrimidin-2-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-2-ylbenzenesulfonamide is sourced from PubChem (CID 71718033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).