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

C23H20Cl2FN3O3S — CID 59411037

IUPACN-[[2-(2,4-dichlorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]methyl]-2-fluorobenzenesulfonamide
SMILESCOc1ccc(C2CC(CNS(=O)(=O)c3ccccc3F)=NN2c2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C23H20Cl2FN3O3S/c1-32-18-9-6-15(7-10-18)22-13-17(28-29(22)21-11-8-16(24)12-19(21)25)14-27-33(30,31)23-5-3-2-4-20(23)26/h2-12,22,27H,13-14H2,1H3
InChIKeyXEPZRCPFMFEMHU-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]-2-fluorobenzenesulfonamide

N-[[2-(2,4-dichlorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]methyl]-2-fluorobenzenesulfonamide (PubChem CID 59411037) 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]-2-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[[2-(2,4-dichlorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]methyl]-2-fluorobenzenesulfonamide
PubChem CID59411037
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]-2-fluorobenzenesulfonamide
SMILESCOc1ccc(C2CC(CNS(=O)(=O)c3ccccc3F)=NN2c2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C23H20Cl2FN3O3S/c1-32-18-9-6-15(7-10-18)22-13-17(28-29(22)21-11-8-16(24)12-19(21)25)14-27-33(30,31)23-5-3-2-4-20(23)26/h2-12,22,27H,13-14H2,1H3
InChIKeyXEPZRCPFMFEMHU-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]-2-fluorobenzenesulfonamide?
The IUPAC name of N-[[2-(2,4-dichlorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]methyl]-2-fluorobenzenesulfonamide (CID 59411037) is N-[[2-(2,4-dichlorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]methyl]-2-fluorobenzenesulfonamide.
What is the SMILES notation for N-[[2-(2,4-dichlorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]methyl]-2-fluorobenzenesulfonamide?
The canonical SMILES for N-[[2-(2,4-dichlorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]methyl]-2-fluorobenzenesulfonamide is COc1ccc(C2CC(CNS(=O)(=O)c3ccccc3F)=NN2c2ccc(Cl)cc2Cl)cc1.
What is the InChIKey of N-[[2-(2,4-dichlorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]methyl]-2-fluorobenzenesulfonamide?
The InChIKey is XEPZRCPFMFEMHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20Cl2FN3O3S/c1-32-18-9-6-15(7-10-18)22-13-17(28-29(22)21-11-8-16(24)12-19(21)25)14-27-33(30,31)23-5-3-2-4-20(23)26/h2-12,22,27H,13-14H2,1H3.
What are the key properties of N-[[2-(2,4-dichlorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]methyl]-2-fluorobenzenesulfonamide?
N-[[2-(2,4-dichlorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]methyl]-2-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]-2-fluorobenzenesulfonamide is sourced from PubChem (CID 59411037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).