4-[[2-(4-hydroxybenzoyl)-3,4-dihydropyrazol-4-yl]oxy]-N-pyrimidin-2-ylbenzenesulfonamide

C20H17N5O5S — CID 66656842

IUPAC4-[[2-(4-hydroxybenzoyl)-3,4-dihydropyrazol-4-yl]oxy]-N-pyrimidin-2-ylbenzenesulfonamide
SMILESO=C(c1ccc(O)cc1)N1CC(Oc2ccc(S(=O)(=O)Nc3ncccn3)cc2)C=N1
InChIInChI=1S/C20H17N5O5S/c26-15-4-2-14(3-5-15)19(27)25-13-17(12-23-25)30-16-6-8-18(9-7-16)31(28,29)24-20-21-10-1-11-22-20/h1-12,17,26H,13H2,(H,21,22,24)
InChIKeyCRDUHFBCUDHEBH-UHFFFAOYSA-N
MW439.45 g/mol
LogP1.87
Rot. Bonds6

About 4-[[2-(4-hydroxybenzoyl)-3,4-dihydropyrazol-4-yl]oxy]-N-pyrimidin-2-ylbenzenesulfonamide

4-[[2-(4-hydroxybenzoyl)-3,4-dihydropyrazol-4-yl]oxy]-N-pyrimidin-2-ylbenzenesulfonamide (PubChem CID 66656842) has the molecular formula C20H17N5O5S and a molecular weight of 439.45 g/mol. Its IUPAC name is 4-[[2-(4-hydroxybenzoyl)-3,4-dihydropyrazol-4-yl]oxy]-N-pyrimidin-2-ylbenzenesulfonamide.

Molecular Properties

Compound Name4-[[2-(4-hydroxybenzoyl)-3,4-dihydropyrazol-4-yl]oxy]-N-pyrimidin-2-ylbenzenesulfonamide
PubChem CID66656842
Molecular FormulaC20H17N5O5S
Molecular Weight439.45 g/mol
Exact Mass439.10
IUPAC Name4-[[2-(4-hydroxybenzoyl)-3,4-dihydropyrazol-4-yl]oxy]-N-pyrimidin-2-ylbenzenesulfonamide
SMILESO=C(c1ccc(O)cc1)N1CC(Oc2ccc(S(=O)(=O)Nc3ncccn3)cc2)C=N1
InChIInChI=1S/C20H17N5O5S/c26-15-4-2-14(3-5-15)19(27)25-13-17(12-23-25)30-16-6-8-18(9-7-16)31(28,29)24-20-21-10-1-11-22-20/h1-12,17,26H,13H2,(H,21,22,24)
InChIKeyCRDUHFBCUDHEBH-UHFFFAOYSA-N
XLogP1.87
TPSA134.08 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.45
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-(4-hydroxybenzoyl)-3,4-dihydropyrazol-4-yl]oxy]-N-pyrimidin-2-ylbenzenesulfonamide?
The IUPAC name of 4-[[2-(4-hydroxybenzoyl)-3,4-dihydropyrazol-4-yl]oxy]-N-pyrimidin-2-ylbenzenesulfonamide (CID 66656842) is 4-[[2-(4-hydroxybenzoyl)-3,4-dihydropyrazol-4-yl]oxy]-N-pyrimidin-2-ylbenzenesulfonamide.
What is the SMILES notation for 4-[[2-(4-hydroxybenzoyl)-3,4-dihydropyrazol-4-yl]oxy]-N-pyrimidin-2-ylbenzenesulfonamide?
The canonical SMILES for 4-[[2-(4-hydroxybenzoyl)-3,4-dihydropyrazol-4-yl]oxy]-N-pyrimidin-2-ylbenzenesulfonamide is O=C(c1ccc(O)cc1)N1CC(Oc2ccc(S(=O)(=O)Nc3ncccn3)cc2)C=N1.
What is the InChIKey of 4-[[2-(4-hydroxybenzoyl)-3,4-dihydropyrazol-4-yl]oxy]-N-pyrimidin-2-ylbenzenesulfonamide?
The InChIKey is CRDUHFBCUDHEBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N5O5S/c26-15-4-2-14(3-5-15)19(27)25-13-17(12-23-25)30-16-6-8-18(9-7-16)31(28,29)24-20-21-10-1-11-22-20/h1-12,17,26H,13H2,(H,21,22,24).
What are the key properties of 4-[[2-(4-hydroxybenzoyl)-3,4-dihydropyrazol-4-yl]oxy]-N-pyrimidin-2-ylbenzenesulfonamide?
4-[[2-(4-hydroxybenzoyl)-3,4-dihydropyrazol-4-yl]oxy]-N-pyrimidin-2-ylbenzenesulfonamide has a molecular weight of 439.45 g/mol, XLogP of 1.87, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(4-hydroxybenzoyl)-3,4-dihydropyrazol-4-yl]oxy]-N-pyrimidin-2-ylbenzenesulfonamide is sourced from PubChem (CID 66656842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).