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

C23H19Cl3FN3O2S — CID 25057334

IUPACN-[[3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-3,4-dihydropyrazol-5-yl]methyl]-5-fluoro-2-methylbenzenesulfonamide
SMILESCc1ccc(F)cc1S(=O)(=O)NCC1=NN(c2ccc(Cl)cc2Cl)C(c2ccc(Cl)cc2)C1
InChIInChI=1S/C23H19Cl3FN3O2S/c1-14-2-8-18(27)11-23(14)33(31,32)28-13-19-12-22(15-3-5-16(24)6-4-15)30(29-19)21-9-7-17(25)10-20(21)26/h2-11,22,28H,12-13H2,1H3
InChIKeyUVHPPVIEVSCDAA-UHFFFAOYSA-N
MW526.85 g/mol
LogP6.38
Rot. Bonds6

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

N-[[3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-3,4-dihydropyrazol-5-yl]methyl]-5-fluoro-2-methylbenzenesulfonamide (PubChem CID 25057334) has the molecular formula C23H19Cl3FN3O2S and a molecular weight of 526.85 g/mol. Its IUPAC name is N-[[3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-3,4-dihydropyrazol-5-yl]methyl]-5-fluoro-2-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[[3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-3,4-dihydropyrazol-5-yl]methyl]-5-fluoro-2-methylbenzenesulfonamide
PubChem CID25057334
Molecular FormulaC23H19Cl3FN3O2S
Molecular Weight526.85 g/mol
Exact Mass525.02
IUPAC NameN-[[3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-3,4-dihydropyrazol-5-yl]methyl]-5-fluoro-2-methylbenzenesulfonamide
SMILESCc1ccc(F)cc1S(=O)(=O)NCC1=NN(c2ccc(Cl)cc2Cl)C(c2ccc(Cl)cc2)C1
InChIInChI=1S/C23H19Cl3FN3O2S/c1-14-2-8-18(27)11-23(14)33(31,32)28-13-19-12-22(15-3-5-16(24)6-4-15)30(29-19)21-9-7-17(25)10-20(21)26/h2-11,22,28H,12-13H2,1H3
InChIKeyUVHPPVIEVSCDAA-UHFFFAOYSA-N
XLogP6.38
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.85
LogP ≤ 56.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-3,4-dihydropyrazol-5-yl]methyl]-5-fluoro-2-methylbenzenesulfonamide?
The IUPAC name of N-[[3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-3,4-dihydropyrazol-5-yl]methyl]-5-fluoro-2-methylbenzenesulfonamide (CID 25057334) is N-[[3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-3,4-dihydropyrazol-5-yl]methyl]-5-fluoro-2-methylbenzenesulfonamide.
What is the SMILES notation for N-[[3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-3,4-dihydropyrazol-5-yl]methyl]-5-fluoro-2-methylbenzenesulfonamide?
The canonical SMILES for N-[[3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-3,4-dihydropyrazol-5-yl]methyl]-5-fluoro-2-methylbenzenesulfonamide is Cc1ccc(F)cc1S(=O)(=O)NCC1=NN(c2ccc(Cl)cc2Cl)C(c2ccc(Cl)cc2)C1.
What is the InChIKey of N-[[3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-3,4-dihydropyrazol-5-yl]methyl]-5-fluoro-2-methylbenzenesulfonamide?
The InChIKey is UVHPPVIEVSCDAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19Cl3FN3O2S/c1-14-2-8-18(27)11-23(14)33(31,32)28-13-19-12-22(15-3-5-16(24)6-4-15)30(29-19)21-9-7-17(25)10-20(21)26/h2-11,22,28H,12-13H2,1H3.
What are the key properties of N-[[3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-3,4-dihydropyrazol-5-yl]methyl]-5-fluoro-2-methylbenzenesulfonamide?
N-[[3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-3,4-dihydropyrazol-5-yl]methyl]-5-fluoro-2-methylbenzenesulfonamide has a molecular weight of 526.85 g/mol, XLogP of 6.38, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-3,4-dihydropyrazol-5-yl]methyl]-5-fluoro-2-methylbenzenesulfonamide is sourced from PubChem (CID 25057334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).