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

C24H22Cl2FN3O4S — CID 59410959

IUPACN-[[2-(2,4-dichlorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]methyl]-3-fluoro-4-methoxybenzenesulfonamide
SMILESCOc1ccc(C2CC(CNS(=O)(=O)c3ccc(OC)c(F)c3)=NN2c2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C24H22Cl2FN3O4S/c1-33-18-6-3-15(4-7-18)23-12-17(29-30(23)22-9-5-16(25)11-20(22)26)14-28-35(31,32)19-8-10-24(34-2)21(27)13-19/h3-11,13,23,28H,12,14H2,1-2H3
InChIKeyLBXSOAPUIGBQQR-UHFFFAOYSA-N
MW538.43 g/mol
LogP5.44
Rot. Bonds8

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

N-[[2-(2,4-dichlorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]methyl]-3-fluoro-4-methoxybenzenesulfonamide (PubChem CID 59410959) has the molecular formula C24H22Cl2FN3O4S and a molecular weight of 538.43 g/mol. Its IUPAC name is N-[[2-(2,4-dichlorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]methyl]-3-fluoro-4-methoxybenzenesulfonamide.

Molecular Properties

Compound NameN-[[2-(2,4-dichlorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]methyl]-3-fluoro-4-methoxybenzenesulfonamide
PubChem CID59410959
Molecular FormulaC24H22Cl2FN3O4S
Molecular Weight538.43 g/mol
Exact Mass537.07
IUPAC NameN-[[2-(2,4-dichlorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]methyl]-3-fluoro-4-methoxybenzenesulfonamide
SMILESCOc1ccc(C2CC(CNS(=O)(=O)c3ccc(OC)c(F)c3)=NN2c2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C24H22Cl2FN3O4S/c1-33-18-6-3-15(4-7-18)23-12-17(29-30(23)22-9-5-16(25)11-20(22)26)14-28-35(31,32)19-8-10-24(34-2)21(27)13-19/h3-11,13,23,28H,12,14H2,1-2H3
InChIKeyLBXSOAPUIGBQQR-UHFFFAOYSA-N
XLogP5.44
TPSA80.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.43
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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-fluoro-4-methoxybenzenesulfonamide?
The IUPAC name of N-[[2-(2,4-dichlorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]methyl]-3-fluoro-4-methoxybenzenesulfonamide (CID 59410959) is N-[[2-(2,4-dichlorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]methyl]-3-fluoro-4-methoxybenzenesulfonamide.
What is the SMILES notation for N-[[2-(2,4-dichlorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]methyl]-3-fluoro-4-methoxybenzenesulfonamide?
The canonical SMILES for N-[[2-(2,4-dichlorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]methyl]-3-fluoro-4-methoxybenzenesulfonamide is COc1ccc(C2CC(CNS(=O)(=O)c3ccc(OC)c(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-fluoro-4-methoxybenzenesulfonamide?
The InChIKey is LBXSOAPUIGBQQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22Cl2FN3O4S/c1-33-18-6-3-15(4-7-18)23-12-17(29-30(23)22-9-5-16(25)11-20(22)26)14-28-35(31,32)19-8-10-24(34-2)21(27)13-19/h3-11,13,23,28H,12,14H2,1-2H3.
What are the key properties of N-[[2-(2,4-dichlorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]methyl]-3-fluoro-4-methoxybenzenesulfonamide?
N-[[2-(2,4-dichlorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]methyl]-3-fluoro-4-methoxybenzenesulfonamide has a molecular weight of 538.43 g/mol, XLogP of 5.44, 8 rotatable bonds, 1 hydrogen bond donors, and 6 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-fluoro-4-methoxybenzenesulfonamide is sourced from PubChem (CID 59410959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).