4-[2-acetyl-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]-N-ethylbenzenesulfonamide

C20H23N3O4S — CID 71060186

IUPAC4-[2-acetyl-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]-N-ethylbenzenesulfonamide
SMILESCCNS(=O)(=O)c1ccc(C2=NN(C(C)=O)C(c3ccc(OC)cc3)C2)cc1
InChIInChI=1S/C20H23N3O4S/c1-4-21-28(25,26)18-11-7-15(8-12-18)19-13-20(23(22-19)14(2)24)16-5-9-17(27-3)10-6-16/h5-12,20-21H,4,13H2,1-3H3
InChIKeyROTMQLYHERPATN-UHFFFAOYSA-N
MW401.49 g/mol
LogP2.69
Rot. Bonds6

About 4-[2-acetyl-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]-N-ethylbenzenesulfonamide

4-[2-acetyl-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]-N-ethylbenzenesulfonamide (PubChem CID 71060186) has the molecular formula C20H23N3O4S and a molecular weight of 401.49 g/mol. Its IUPAC name is 4-[2-acetyl-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]-N-ethylbenzenesulfonamide.

Molecular Properties

Compound Name4-[2-acetyl-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]-N-ethylbenzenesulfonamide
PubChem CID71060186
Molecular FormulaC20H23N3O4S
Molecular Weight401.49 g/mol
Exact Mass401.14
IUPAC Name4-[2-acetyl-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]-N-ethylbenzenesulfonamide
SMILESCCNS(=O)(=O)c1ccc(C2=NN(C(C)=O)C(c3ccc(OC)cc3)C2)cc1
InChIInChI=1S/C20H23N3O4S/c1-4-21-28(25,26)18-11-7-15(8-12-18)19-13-20(23(22-19)14(2)24)16-5-9-17(27-3)10-6-16/h5-12,20-21H,4,13H2,1-3H3
InChIKeyROTMQLYHERPATN-UHFFFAOYSA-N
XLogP2.69
TPSA88.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.49
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[2-acetyl-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]-N-ethylbenzenesulfonamide?
The IUPAC name of 4-[2-acetyl-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]-N-ethylbenzenesulfonamide (CID 71060186) is 4-[2-acetyl-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]-N-ethylbenzenesulfonamide.
What is the SMILES notation for 4-[2-acetyl-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]-N-ethylbenzenesulfonamide?
The canonical SMILES for 4-[2-acetyl-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]-N-ethylbenzenesulfonamide is CCNS(=O)(=O)c1ccc(C2=NN(C(C)=O)C(c3ccc(OC)cc3)C2)cc1.
What is the InChIKey of 4-[2-acetyl-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]-N-ethylbenzenesulfonamide?
The InChIKey is ROTMQLYHERPATN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O4S/c1-4-21-28(25,26)18-11-7-15(8-12-18)19-13-20(23(22-19)14(2)24)16-5-9-17(27-3)10-6-16/h5-12,20-21H,4,13H2,1-3H3.
What are the key properties of 4-[2-acetyl-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]-N-ethylbenzenesulfonamide?
4-[2-acetyl-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]-N-ethylbenzenesulfonamide has a molecular weight of 401.49 g/mol, XLogP of 2.69, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-acetyl-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]-N-ethylbenzenesulfonamide is sourced from PubChem (CID 71060186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).