N-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-2,3,5,6-tetramethylbenzenesulfonamide

C20H20BrCl2N3O2S — CID 22206449

IUPACN-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-2,3,5,6-tetramethylbenzenesulfonamide
SMILESCc1cc(C)c(C)c(S(=O)(=O)Nc2nn(Cc3ccc(Cl)c(Cl)c3)cc2Br)c1C
InChIInChI=1S/C20H20BrCl2N3O2S/c1-11-7-12(2)14(4)19(13(11)3)29(27,28)25-20-16(21)10-26(24-20)9-15-5-6-17(22)18(23)8-15/h5-8,10H,9H2,1-4H3,(H,24,25)
InChIKeyVHOZEQXAENKQGX-UHFFFAOYSA-N
MW517.28 g/mol
LogP6.04
Rot. Bonds5

About N-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-2,3,5,6-tetramethylbenzenesulfonamide

N-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-2,3,5,6-tetramethylbenzenesulfonamide (PubChem CID 22206449) has the molecular formula C20H20BrCl2N3O2S and a molecular weight of 517.28 g/mol. Its IUPAC name is N-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-2,3,5,6-tetramethylbenzenesulfonamide.

Molecular Properties

Compound NameN-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-2,3,5,6-tetramethylbenzenesulfonamide
PubChem CID22206449
Molecular FormulaC20H20BrCl2N3O2S
Molecular Weight517.28 g/mol
Exact Mass514.98
IUPAC NameN-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-2,3,5,6-tetramethylbenzenesulfonamide
SMILESCc1cc(C)c(C)c(S(=O)(=O)Nc2nn(Cc3ccc(Cl)c(Cl)c3)cc2Br)c1C
InChIInChI=1S/C20H20BrCl2N3O2S/c1-11-7-12(2)14(4)19(13(11)3)29(27,28)25-20-16(21)10-26(24-20)9-15-5-6-17(22)18(23)8-15/h5-8,10H,9H2,1-4H3,(H,24,25)
InChIKeyVHOZEQXAENKQGX-UHFFFAOYSA-N
XLogP6.04
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.28
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-2,3,5,6-tetramethylbenzenesulfonamide
CID 22206688
N-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-1,5-dimethylpyrazole-4-sulfonamide
CID 22206460
N-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-1-ethyl-5-methylpyrazole-4-sulfonamide
CID 22206459
N-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-2,4,6-trimethylbenzenesulfonamide
CID 22205796
N-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-4-propylbenzenesulfonamide
CID 22201819
N-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-2,4-dimethylbenzenesulfonamide
CID 22206577
N-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-2,3,5,6-tetramethylbenzenesulfonamide
CID 22201717
N-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]benzenesulfonamide
CID 22201811
N-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3,4-difluorobenzenesulfonamide
CID 22201835
N-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-1-ethyl-3-methylpyrazole-4-sulfonamide
CID 22201853
N-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-2,2,2-trifluoroacetamide
CID 19345119
N-[4-[[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]sulfamoyl]phenyl]acetamide
CID 4560468

Frequently Asked Questions

What is the IUPAC name of N-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-2,3,5,6-tetramethylbenzenesulfonamide?
The IUPAC name of N-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-2,3,5,6-tetramethylbenzenesulfonamide (CID 22206449) is N-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-2,3,5,6-tetramethylbenzenesulfonamide.
What is the SMILES notation for N-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-2,3,5,6-tetramethylbenzenesulfonamide?
The canonical SMILES for N-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-2,3,5,6-tetramethylbenzenesulfonamide is Cc1cc(C)c(C)c(S(=O)(=O)Nc2nn(Cc3ccc(Cl)c(Cl)c3)cc2Br)c1C.
What is the InChIKey of N-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-2,3,5,6-tetramethylbenzenesulfonamide?
The InChIKey is VHOZEQXAENKQGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BrCl2N3O2S/c1-11-7-12(2)14(4)19(13(11)3)29(27,28)25-20-16(21)10-26(24-20)9-15-5-6-17(22)18(23)8-15/h5-8,10H,9H2,1-4H3,(H,24,25).
What are the key properties of N-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-2,3,5,6-tetramethylbenzenesulfonamide?
N-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-2,3,5,6-tetramethylbenzenesulfonamide has a molecular weight of 517.28 g/mol, XLogP of 6.04, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-2,3,5,6-tetramethylbenzenesulfonamide is sourced from PubChem (CID 22206449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).