4-[5-(4-ethoxyphenyl)-3-(2-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]benzenesulfonamide

C23H23N3O4S — CID 118796658

IUPAC4-[5-(4-ethoxyphenyl)-3-(2-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]benzenesulfonamide
SMILESCCOc1ccc(C2=NN(c3ccc(S(N)(=O)=O)cc3)C(c3ccccc3O)C2)cc1
InChIInChI=1S/C23H23N3O4S/c1-2-30-18-11-7-16(8-12-18)21-15-22(20-5-3-4-6-23(20)27)26(25-21)17-9-13-19(14-10-17)31(24,28)29/h3-14,22,27H,2,15H2,1H3,(H2,24,28,29)
InChIKeyBELCFXPRQIHBNP-UHFFFAOYSA-N
MW437.52 g/mol
LogP3.79
Rot. Bonds6

About 4-[5-(4-ethoxyphenyl)-3-(2-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]benzenesulfonamide

4-[5-(4-ethoxyphenyl)-3-(2-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]benzenesulfonamide (PubChem CID 118796658) has the molecular formula C23H23N3O4S and a molecular weight of 437.52 g/mol. Its IUPAC name is 4-[5-(4-ethoxyphenyl)-3-(2-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[5-(4-ethoxyphenyl)-3-(2-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]benzenesulfonamide
PubChem CID118796658
Molecular FormulaC23H23N3O4S
Molecular Weight437.52 g/mol
Exact Mass437.14
IUPAC Name4-[5-(4-ethoxyphenyl)-3-(2-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]benzenesulfonamide
SMILESCCOc1ccc(C2=NN(c3ccc(S(N)(=O)=O)cc3)C(c3ccccc3O)C2)cc1
InChIInChI=1S/C23H23N3O4S/c1-2-30-18-11-7-16(8-12-18)21-15-22(20-5-3-4-6-23(20)27)26(25-21)17-9-13-19(14-10-17)31(24,28)29/h3-14,22,27H,2,15H2,1H3,(H2,24,28,29)
InChIKeyBELCFXPRQIHBNP-UHFFFAOYSA-N
XLogP3.79
TPSA105.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.52
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-ethoxyphenyl)-3-(2-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]benzenesulfonamide?
The IUPAC name of 4-[5-(4-ethoxyphenyl)-3-(2-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]benzenesulfonamide (CID 118796658) is 4-[5-(4-ethoxyphenyl)-3-(2-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]benzenesulfonamide.
What is the SMILES notation for 4-[5-(4-ethoxyphenyl)-3-(2-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]benzenesulfonamide?
The canonical SMILES for 4-[5-(4-ethoxyphenyl)-3-(2-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]benzenesulfonamide is CCOc1ccc(C2=NN(c3ccc(S(N)(=O)=O)cc3)C(c3ccccc3O)C2)cc1.
What is the InChIKey of 4-[5-(4-ethoxyphenyl)-3-(2-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]benzenesulfonamide?
The InChIKey is BELCFXPRQIHBNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O4S/c1-2-30-18-11-7-16(8-12-18)21-15-22(20-5-3-4-6-23(20)27)26(25-21)17-9-13-19(14-10-17)31(24,28)29/h3-14,22,27H,2,15H2,1H3,(H2,24,28,29).
What are the key properties of 4-[5-(4-ethoxyphenyl)-3-(2-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]benzenesulfonamide?
4-[5-(4-ethoxyphenyl)-3-(2-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]benzenesulfonamide has a molecular weight of 437.52 g/mol, XLogP of 3.79, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-ethoxyphenyl)-3-(2-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]benzenesulfonamide is sourced from PubChem (CID 118796658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).