N-[[5-(4-bromophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]methyl]-4-methoxybenzenesulfonamide

C24H20BrCl2N3O3S — CID 67527632

IUPACN-[[5-(4-bromophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]methyl]-4-methoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NCc2nn(-c3ccc(Cl)cc3Cl)c(-c3ccc(Br)cc3)c2C)cc1
InChIInChI=1S/C24H20BrCl2N3O3S/c1-15-22(14-28-34(31,32)20-10-8-19(33-2)9-11-20)29-30(23-12-7-18(26)13-21(23)27)24(15)16-3-5-17(25)6-4-16/h3-13,28H,14H2,1-2H3
InChIKeyFLKSTLOEBHCMCF-UHFFFAOYSA-N
MW581.32 g/mol
LogP6.40
Rot. Bonds7

About N-[[5-(4-bromophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]methyl]-4-methoxybenzenesulfonamide

N-[[5-(4-bromophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]methyl]-4-methoxybenzenesulfonamide (PubChem CID 67527632) has the molecular formula C24H20BrCl2N3O3S and a molecular weight of 581.32 g/mol. Its IUPAC name is N-[[5-(4-bromophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]methyl]-4-methoxybenzenesulfonamide.

Molecular Properties

Compound NameN-[[5-(4-bromophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]methyl]-4-methoxybenzenesulfonamide
PubChem CID67527632
Molecular FormulaC24H20BrCl2N3O3S
Molecular Weight581.32 g/mol
Exact Mass578.98
IUPAC NameN-[[5-(4-bromophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]methyl]-4-methoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NCc2nn(-c3ccc(Cl)cc3Cl)c(-c3ccc(Br)cc3)c2C)cc1
InChIInChI=1S/C24H20BrCl2N3O3S/c1-15-22(14-28-34(31,32)20-10-8-19(33-2)9-11-20)29-30(23-12-7-18(26)13-21(23)27)24(15)16-3-5-17(25)6-4-16/h3-13,28H,14H2,1-2H3
InChIKeyFLKSTLOEBHCMCF-UHFFFAOYSA-N
XLogP6.40
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.32
LogP ≤ 56.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[5-(4-bromophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]methyl]-4-methoxybenzenesulfonamide?
The IUPAC name of N-[[5-(4-bromophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]methyl]-4-methoxybenzenesulfonamide (CID 67527632) is N-[[5-(4-bromophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]methyl]-4-methoxybenzenesulfonamide.
What is the SMILES notation for N-[[5-(4-bromophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]methyl]-4-methoxybenzenesulfonamide?
The canonical SMILES for N-[[5-(4-bromophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]methyl]-4-methoxybenzenesulfonamide is COc1ccc(S(=O)(=O)NCc2nn(-c3ccc(Cl)cc3Cl)c(-c3ccc(Br)cc3)c2C)cc1.
What is the InChIKey of N-[[5-(4-bromophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]methyl]-4-methoxybenzenesulfonamide?
The InChIKey is FLKSTLOEBHCMCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20BrCl2N3O3S/c1-15-22(14-28-34(31,32)20-10-8-19(33-2)9-11-20)29-30(23-12-7-18(26)13-21(23)27)24(15)16-3-5-17(25)6-4-16/h3-13,28H,14H2,1-2H3.
What are the key properties of N-[[5-(4-bromophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]methyl]-4-methoxybenzenesulfonamide?
N-[[5-(4-bromophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]methyl]-4-methoxybenzenesulfonamide has a molecular weight of 581.32 g/mol, XLogP of 6.40, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(4-bromophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]methyl]-4-methoxybenzenesulfonamide is sourced from PubChem (CID 67527632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).