N-[[2-(2,4-dichlorophenyl)-3-(4-ethoxyphenyl)-3,4-dihydropyrazol-5-yl]methyl]-2,5-difluorobenzenesulfonamide

C24H21Cl2F2N3O3S — CID 59410916

IUPACN-[[2-(2,4-dichlorophenyl)-3-(4-ethoxyphenyl)-3,4-dihydropyrazol-5-yl]methyl]-2,5-difluorobenzenesulfonamide
SMILESCCOc1ccc(C2CC(CNS(=O)(=O)c3cc(F)ccc3F)=NN2c2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C24H21Cl2F2N3O3S/c1-2-34-19-7-3-15(4-8-19)23-13-18(30-31(23)22-10-5-16(25)11-20(22)26)14-29-35(32,33)24-12-17(27)6-9-21(24)28/h3-12,23,29H,2,13-14H2,1H3
InChIKeyFWHJOASVUALNQG-UHFFFAOYSA-N
MW540.42 g/mol
LogP5.96
Rot. Bonds8

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

N-[[2-(2,4-dichlorophenyl)-3-(4-ethoxyphenyl)-3,4-dihydropyrazol-5-yl]methyl]-2,5-difluorobenzenesulfonamide (PubChem CID 59410916) has the molecular formula C24H21Cl2F2N3O3S and a molecular weight of 540.42 g/mol. Its IUPAC name is N-[[2-(2,4-dichlorophenyl)-3-(4-ethoxyphenyl)-3,4-dihydropyrazol-5-yl]methyl]-2,5-difluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[[2-(2,4-dichlorophenyl)-3-(4-ethoxyphenyl)-3,4-dihydropyrazol-5-yl]methyl]-2,5-difluorobenzenesulfonamide
PubChem CID59410916
Molecular FormulaC24H21Cl2F2N3O3S
Molecular Weight540.42 g/mol
Exact Mass539.06
IUPAC NameN-[[2-(2,4-dichlorophenyl)-3-(4-ethoxyphenyl)-3,4-dihydropyrazol-5-yl]methyl]-2,5-difluorobenzenesulfonamide
SMILESCCOc1ccc(C2CC(CNS(=O)(=O)c3cc(F)ccc3F)=NN2c2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C24H21Cl2F2N3O3S/c1-2-34-19-7-3-15(4-8-19)23-13-18(30-31(23)22-10-5-16(25)11-20(22)26)14-29-35(32,33)24-12-17(27)6-9-21(24)28/h3-12,23,29H,2,13-14H2,1H3
InChIKeyFWHJOASVUALNQG-UHFFFAOYSA-N
XLogP5.96
TPSA71.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.42
LogP ≤ 55.96
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-ethoxyphenyl)-3,4-dihydropyrazol-5-yl]methyl]-2,5-difluorobenzenesulfonamide?
The IUPAC name of N-[[2-(2,4-dichlorophenyl)-3-(4-ethoxyphenyl)-3,4-dihydropyrazol-5-yl]methyl]-2,5-difluorobenzenesulfonamide (CID 59410916) is N-[[2-(2,4-dichlorophenyl)-3-(4-ethoxyphenyl)-3,4-dihydropyrazol-5-yl]methyl]-2,5-difluorobenzenesulfonamide.
What is the SMILES notation for N-[[2-(2,4-dichlorophenyl)-3-(4-ethoxyphenyl)-3,4-dihydropyrazol-5-yl]methyl]-2,5-difluorobenzenesulfonamide?
The canonical SMILES for N-[[2-(2,4-dichlorophenyl)-3-(4-ethoxyphenyl)-3,4-dihydropyrazol-5-yl]methyl]-2,5-difluorobenzenesulfonamide is CCOc1ccc(C2CC(CNS(=O)(=O)c3cc(F)ccc3F)=NN2c2ccc(Cl)cc2Cl)cc1.
What is the InChIKey of N-[[2-(2,4-dichlorophenyl)-3-(4-ethoxyphenyl)-3,4-dihydropyrazol-5-yl]methyl]-2,5-difluorobenzenesulfonamide?
The InChIKey is FWHJOASVUALNQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21Cl2F2N3O3S/c1-2-34-19-7-3-15(4-8-19)23-13-18(30-31(23)22-10-5-16(25)11-20(22)26)14-29-35(32,33)24-12-17(27)6-9-21(24)28/h3-12,23,29H,2,13-14H2,1H3.
What are the key properties of N-[[2-(2,4-dichlorophenyl)-3-(4-ethoxyphenyl)-3,4-dihydropyrazol-5-yl]methyl]-2,5-difluorobenzenesulfonamide?
N-[[2-(2,4-dichlorophenyl)-3-(4-ethoxyphenyl)-3,4-dihydropyrazol-5-yl]methyl]-2,5-difluorobenzenesulfonamide has a molecular weight of 540.42 g/mol, XLogP of 5.96, 8 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-ethoxyphenyl)-3,4-dihydropyrazol-5-yl]methyl]-2,5-difluorobenzenesulfonamide is sourced from PubChem (CID 59410916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).