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

C24H21Cl3FN3O3S — CID 59410956

IUPAC3-chloro-N-[[(3S)-2-(2,4-dichlorophenyl)-3-(4-ethoxyphenyl)-3,4-dihydropyrazol-5-yl]methyl]-2-fluorobenzenesulfonamide
SMILESCCOc1ccc([C@@H]2CC(CNS(=O)(=O)c3cccc(Cl)c3F)=NN2c2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C24H21Cl3FN3O3S/c1-2-34-18-9-6-15(7-10-18)22-13-17(30-31(22)21-11-8-16(25)12-20(21)27)14-29-35(32,33)23-5-3-4-19(26)24(23)28/h3-12,22,29H,2,13-14H2,1H3/t22-/m0/s1
InChIKeyUEZDUTBPDBQXER-QFIPXVFZSA-N
MW556.87 g/mol
LogP6.47
Rot. Bonds8

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

3-chloro-N-[[(3S)-2-(2,4-dichlorophenyl)-3-(4-ethoxyphenyl)-3,4-dihydropyrazol-5-yl]methyl]-2-fluorobenzenesulfonamide (PubChem CID 59410956) has the molecular formula C24H21Cl3FN3O3S and a molecular weight of 556.87 g/mol. Its IUPAC name is 3-chloro-N-[[(3S)-2-(2,4-dichlorophenyl)-3-(4-ethoxyphenyl)-3,4-dihydropyrazol-5-yl]methyl]-2-fluorobenzenesulfonamide.

Molecular Properties

Compound Name3-chloro-N-[[(3S)-2-(2,4-dichlorophenyl)-3-(4-ethoxyphenyl)-3,4-dihydropyrazol-5-yl]methyl]-2-fluorobenzenesulfonamide
PubChem CID59410956
Molecular FormulaC24H21Cl3FN3O3S
Molecular Weight556.87 g/mol
Exact Mass555.04
IUPAC Name3-chloro-N-[[(3S)-2-(2,4-dichlorophenyl)-3-(4-ethoxyphenyl)-3,4-dihydropyrazol-5-yl]methyl]-2-fluorobenzenesulfonamide
SMILESCCOc1ccc([C@@H]2CC(CNS(=O)(=O)c3cccc(Cl)c3F)=NN2c2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C24H21Cl3FN3O3S/c1-2-34-18-9-6-15(7-10-18)22-13-17(30-31(22)21-11-8-16(25)12-20(21)27)14-29-35(32,33)23-5-3-4-19(26)24(23)28/h3-12,22,29H,2,13-14H2,1H3/t22-/m0/s1
InChIKeyUEZDUTBPDBQXER-QFIPXVFZSA-N
XLogP6.47
TPSA71.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.87
LogP ≤ 56.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[[(3S)-2-(2,4-dichlorophenyl)-3-(4-ethoxyphenyl)-3,4-dihydropyrazol-5-yl]methyl]-2-fluorobenzenesulfonamide?
The IUPAC name of 3-chloro-N-[[(3S)-2-(2,4-dichlorophenyl)-3-(4-ethoxyphenyl)-3,4-dihydropyrazol-5-yl]methyl]-2-fluorobenzenesulfonamide (CID 59410956) is 3-chloro-N-[[(3S)-2-(2,4-dichlorophenyl)-3-(4-ethoxyphenyl)-3,4-dihydropyrazol-5-yl]methyl]-2-fluorobenzenesulfonamide.
What is the SMILES notation for 3-chloro-N-[[(3S)-2-(2,4-dichlorophenyl)-3-(4-ethoxyphenyl)-3,4-dihydropyrazol-5-yl]methyl]-2-fluorobenzenesulfonamide?
The canonical SMILES for 3-chloro-N-[[(3S)-2-(2,4-dichlorophenyl)-3-(4-ethoxyphenyl)-3,4-dihydropyrazol-5-yl]methyl]-2-fluorobenzenesulfonamide is CCOc1ccc([C@@H]2CC(CNS(=O)(=O)c3cccc(Cl)c3F)=NN2c2ccc(Cl)cc2Cl)cc1.
What is the InChIKey of 3-chloro-N-[[(3S)-2-(2,4-dichlorophenyl)-3-(4-ethoxyphenyl)-3,4-dihydropyrazol-5-yl]methyl]-2-fluorobenzenesulfonamide?
The InChIKey is UEZDUTBPDBQXER-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H21Cl3FN3O3S/c1-2-34-18-9-6-15(7-10-18)22-13-17(30-31(22)21-11-8-16(25)12-20(21)27)14-29-35(32,33)23-5-3-4-19(26)24(23)28/h3-12,22,29H,2,13-14H2,1H3/t22-/m0/s1.
What are the key properties of 3-chloro-N-[[(3S)-2-(2,4-dichlorophenyl)-3-(4-ethoxyphenyl)-3,4-dihydropyrazol-5-yl]methyl]-2-fluorobenzenesulfonamide?
3-chloro-N-[[(3S)-2-(2,4-dichlorophenyl)-3-(4-ethoxyphenyl)-3,4-dihydropyrazol-5-yl]methyl]-2-fluorobenzenesulfonamide has a molecular weight of 556.87 g/mol, XLogP of 6.47, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[[(3S)-2-(2,4-dichlorophenyl)-3-(4-ethoxyphenyl)-3,4-dihydropyrazol-5-yl]methyl]-2-fluorobenzenesulfonamide is sourced from PubChem (CID 59410956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).