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

C24H22Cl2FN3O3S — CID 59410936

IUPACN-[[2-(2,4-dichlorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]methyl]-4-fluoro-2-methylbenzenesulfonamide
SMILESCOc1ccc(C2CC(CNS(=O)(=O)c3ccc(F)cc3C)=NN2c2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C24H22Cl2FN3O3S/c1-15-11-18(27)6-10-24(15)34(31,32)28-14-19-13-23(16-3-7-20(33-2)8-4-16)30(29-19)22-9-5-17(25)12-21(22)26/h3-12,23,28H,13-14H2,1-2H3
InChIKeyZFSWQIBVCOMWJR-UHFFFAOYSA-N
MW522.43 g/mol
LogP5.74
Rot. Bonds7

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

N-[[2-(2,4-dichlorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]methyl]-4-fluoro-2-methylbenzenesulfonamide (PubChem CID 59410936) has the molecular formula C24H22Cl2FN3O3S and a molecular weight of 522.43 g/mol. Its IUPAC name is N-[[2-(2,4-dichlorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]methyl]-4-fluoro-2-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[[2-(2,4-dichlorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]methyl]-4-fluoro-2-methylbenzenesulfonamide
PubChem CID59410936
Molecular FormulaC24H22Cl2FN3O3S
Molecular Weight522.43 g/mol
Exact Mass521.07
IUPAC NameN-[[2-(2,4-dichlorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]methyl]-4-fluoro-2-methylbenzenesulfonamide
SMILESCOc1ccc(C2CC(CNS(=O)(=O)c3ccc(F)cc3C)=NN2c2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C24H22Cl2FN3O3S/c1-15-11-18(27)6-10-24(15)34(31,32)28-14-19-13-23(16-3-7-20(33-2)8-4-16)30(29-19)22-9-5-17(25)12-21(22)26/h3-12,23,28H,13-14H2,1-2H3
InChIKeyZFSWQIBVCOMWJR-UHFFFAOYSA-N
XLogP5.74
TPSA71.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.43
LogP ≤ 55.74
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]-4-fluoro-2-methylbenzenesulfonamide?
The IUPAC name of N-[[2-(2,4-dichlorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]methyl]-4-fluoro-2-methylbenzenesulfonamide (CID 59410936) is N-[[2-(2,4-dichlorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]methyl]-4-fluoro-2-methylbenzenesulfonamide.
What is the SMILES notation for N-[[2-(2,4-dichlorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]methyl]-4-fluoro-2-methylbenzenesulfonamide?
The canonical SMILES for N-[[2-(2,4-dichlorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]methyl]-4-fluoro-2-methylbenzenesulfonamide is COc1ccc(C2CC(CNS(=O)(=O)c3ccc(F)cc3C)=NN2c2ccc(Cl)cc2Cl)cc1.
What is the InChIKey of N-[[2-(2,4-dichlorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]methyl]-4-fluoro-2-methylbenzenesulfonamide?
The InChIKey is ZFSWQIBVCOMWJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22Cl2FN3O3S/c1-15-11-18(27)6-10-24(15)34(31,32)28-14-19-13-23(16-3-7-20(33-2)8-4-16)30(29-19)22-9-5-17(25)12-21(22)26/h3-12,23,28H,13-14H2,1-2H3.
What are the key properties of N-[[2-(2,4-dichlorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]methyl]-4-fluoro-2-methylbenzenesulfonamide?
N-[[2-(2,4-dichlorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]methyl]-4-fluoro-2-methylbenzenesulfonamide has a molecular weight of 522.43 g/mol, XLogP of 5.74, 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]-4-fluoro-2-methylbenzenesulfonamide is sourced from PubChem (CID 59410936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).