N-[[2-(2,4-dichlorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]methyl]-3-fluorobenzenesulfonamide

C23H20Cl2FN3O3S — CID 59410938

IUPACN-[[2-(2,4-dichlorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]methyl]-3-fluorobenzenesulfonamide
SMILESCOc1ccc(C2CC(CNS(=O)(=O)c3cccc(F)c3)=NN2c2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C23H20Cl2FN3O3S/c1-32-19-8-5-15(6-9-19)23-13-18(28-29(23)22-10-7-16(24)11-21(22)25)14-27-33(30,31)20-4-2-3-17(26)12-20/h2-12,23,27H,13-14H2,1H3
InChIKeyYVUISIJAFYBSOL-UHFFFAOYSA-N
MW508.40 g/mol
LogP5.43
Rot. Bonds7

About N-[[2-(2,4-dichlorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]methyl]-3-fluorobenzenesulfonamide

N-[[2-(2,4-dichlorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]methyl]-3-fluorobenzenesulfonamide (PubChem CID 59410938) has the molecular formula C23H20Cl2FN3O3S and a molecular weight of 508.40 g/mol. Its IUPAC name is N-[[2-(2,4-dichlorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]methyl]-3-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[[2-(2,4-dichlorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]methyl]-3-fluorobenzenesulfonamide
PubChem CID59410938
Molecular FormulaC23H20Cl2FN3O3S
Molecular Weight508.40 g/mol
Exact Mass507.06
IUPAC NameN-[[2-(2,4-dichlorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]methyl]-3-fluorobenzenesulfonamide
SMILESCOc1ccc(C2CC(CNS(=O)(=O)c3cccc(F)c3)=NN2c2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C23H20Cl2FN3O3S/c1-32-19-8-5-15(6-9-19)23-13-18(28-29(23)22-10-7-16(24)11-21(22)25)14-27-33(30,31)20-4-2-3-17(26)12-20/h2-12,23,27H,13-14H2,1H3
InChIKeyYVUISIJAFYBSOL-UHFFFAOYSA-N
XLogP5.43
TPSA71.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.40
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[2-(2,4-dichlorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]methyl]-3-fluorobenzenesulfonamide?
The IUPAC name of N-[[2-(2,4-dichlorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]methyl]-3-fluorobenzenesulfonamide (CID 59410938) is N-[[2-(2,4-dichlorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]methyl]-3-fluorobenzenesulfonamide.
What is the SMILES notation for N-[[2-(2,4-dichlorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]methyl]-3-fluorobenzenesulfonamide?
The canonical SMILES for N-[[2-(2,4-dichlorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]methyl]-3-fluorobenzenesulfonamide is COc1ccc(C2CC(CNS(=O)(=O)c3cccc(F)c3)=NN2c2ccc(Cl)cc2Cl)cc1.
What is the InChIKey of N-[[2-(2,4-dichlorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]methyl]-3-fluorobenzenesulfonamide?
The InChIKey is YVUISIJAFYBSOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20Cl2FN3O3S/c1-32-19-8-5-15(6-9-19)23-13-18(28-29(23)22-10-7-16(24)11-21(22)25)14-27-33(30,31)20-4-2-3-17(26)12-20/h2-12,23,27H,13-14H2,1H3.
What are the key properties of N-[[2-(2,4-dichlorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]methyl]-3-fluorobenzenesulfonamide?
N-[[2-(2,4-dichlorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]methyl]-3-fluorobenzenesulfonamide has a molecular weight of 508.40 g/mol, XLogP of 5.43, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(2,4-dichlorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]methyl]-3-fluorobenzenesulfonamide is sourced from PubChem (CID 59410938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).