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

C23H19Cl3FN3O3S — CID 59410917

IUPACN-[[3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-3,4-dihydropyrazol-5-yl]methyl]-3-fluoro-4-methoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NCC2=NN(c3ccc(Cl)cc3Cl)C(c3ccc(Cl)cc3)C2)cc1F
InChIInChI=1S/C23H19Cl3FN3O3S/c1-33-23-9-7-18(12-20(23)27)34(31,32)28-13-17-11-22(14-2-4-15(24)5-3-14)30(29-17)21-8-6-16(25)10-19(21)26/h2-10,12,22,28H,11,13H2,1H3
InChIKeySRYJTXVAMNKOJS-UHFFFAOYSA-N
MW542.85 g/mol
LogP6.08
Rot. Bonds7

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

N-[[3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-3,4-dihydropyrazol-5-yl]methyl]-3-fluoro-4-methoxybenzenesulfonamide (PubChem CID 59410917) has the molecular formula C23H19Cl3FN3O3S and a molecular weight of 542.85 g/mol. Its IUPAC name is N-[[3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-3,4-dihydropyrazol-5-yl]methyl]-3-fluoro-4-methoxybenzenesulfonamide.

Molecular Properties

Compound NameN-[[3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-3,4-dihydropyrazol-5-yl]methyl]-3-fluoro-4-methoxybenzenesulfonamide
PubChem CID59410917
Molecular FormulaC23H19Cl3FN3O3S
Molecular Weight542.85 g/mol
Exact Mass541.02
IUPAC NameN-[[3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-3,4-dihydropyrazol-5-yl]methyl]-3-fluoro-4-methoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NCC2=NN(c3ccc(Cl)cc3Cl)C(c3ccc(Cl)cc3)C2)cc1F
InChIInChI=1S/C23H19Cl3FN3O3S/c1-33-23-9-7-18(12-20(23)27)34(31,32)28-13-17-11-22(14-2-4-15(24)5-3-14)30(29-17)21-8-6-16(25)10-19(21)26/h2-10,12,22,28H,11,13H2,1H3
InChIKeySRYJTXVAMNKOJS-UHFFFAOYSA-N
XLogP6.08
TPSA71.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.85
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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]-3-fluoro-4-methoxybenzenesulfonamide?
The IUPAC name of N-[[3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-3,4-dihydropyrazol-5-yl]methyl]-3-fluoro-4-methoxybenzenesulfonamide (CID 59410917) is N-[[3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-3,4-dihydropyrazol-5-yl]methyl]-3-fluoro-4-methoxybenzenesulfonamide.
What is the SMILES notation for N-[[3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-3,4-dihydropyrazol-5-yl]methyl]-3-fluoro-4-methoxybenzenesulfonamide?
The canonical SMILES for N-[[3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-3,4-dihydropyrazol-5-yl]methyl]-3-fluoro-4-methoxybenzenesulfonamide is COc1ccc(S(=O)(=O)NCC2=NN(c3ccc(Cl)cc3Cl)C(c3ccc(Cl)cc3)C2)cc1F.
What is the InChIKey of N-[[3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-3,4-dihydropyrazol-5-yl]methyl]-3-fluoro-4-methoxybenzenesulfonamide?
The InChIKey is SRYJTXVAMNKOJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19Cl3FN3O3S/c1-33-23-9-7-18(12-20(23)27)34(31,32)28-13-17-11-22(14-2-4-15(24)5-3-14)30(29-17)21-8-6-16(25)10-19(21)26/h2-10,12,22,28H,11,13H2,1H3.
What are the key properties of N-[[3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-3,4-dihydropyrazol-5-yl]methyl]-3-fluoro-4-methoxybenzenesulfonamide?
N-[[3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-3,4-dihydropyrazol-5-yl]methyl]-3-fluoro-4-methoxybenzenesulfonamide has a molecular weight of 542.85 g/mol, XLogP of 6.08, 7 rotatable bonds, 1 hydrogen bond donors, and 5 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]-3-fluoro-4-methoxybenzenesulfonamide is sourced from PubChem (CID 59410917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).