N-(4-bromo-3-methylphenyl)-3-tert-butyl-1-phenylpyrazole-4-sulfonamide

C20H22BrN3O2S — CID 42284783

IUPACN-(4-bromo-3-methylphenyl)-3-tert-butyl-1-phenylpyrazole-4-sulfonamide
SMILESCc1cc(NS(=O)(=O)c2cn(-c3ccccc3)nc2C(C)(C)C)ccc1Br
InChIInChI=1S/C20H22BrN3O2S/c1-14-12-15(10-11-17(14)21)23-27(25,26)18-13-24(16-8-6-5-7-9-16)22-19(18)20(2,3)4/h5-13,23H,1-4H3
InChIKeyWHGSUJQOSVSIOQ-UHFFFAOYSA-N
MW448.39 g/mol
LogP5.04
Rot. Bonds4

About N-(4-bromo-3-methylphenyl)-3-tert-butyl-1-phenylpyrazole-4-sulfonamide

N-(4-bromo-3-methylphenyl)-3-tert-butyl-1-phenylpyrazole-4-sulfonamide (PubChem CID 42284783) has the molecular formula C20H22BrN3O2S and a molecular weight of 448.39 g/mol. Its IUPAC name is N-(4-bromo-3-methylphenyl)-3-tert-butyl-1-phenylpyrazole-4-sulfonamide.

Molecular Properties

Compound NameN-(4-bromo-3-methylphenyl)-3-tert-butyl-1-phenylpyrazole-4-sulfonamide
PubChem CID42284783
Molecular FormulaC20H22BrN3O2S
Molecular Weight448.39 g/mol
Exact Mass447.06
IUPAC NameN-(4-bromo-3-methylphenyl)-3-tert-butyl-1-phenylpyrazole-4-sulfonamide
SMILESCc1cc(NS(=O)(=O)c2cn(-c3ccccc3)nc2C(C)(C)C)ccc1Br
InChIInChI=1S/C20H22BrN3O2S/c1-14-12-15(10-11-17(14)21)23-27(25,26)18-13-24(16-8-6-5-7-9-16)22-19(18)20(2,3)4/h5-13,23H,1-4H3
InChIKeyWHGSUJQOSVSIOQ-UHFFFAOYSA-N
XLogP5.04
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.39
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-bromo-2-methylphenyl)-3-tert-butyl-1-phenylpyrazole-4-sulfonamide
CID 42284781
3-tert-butyl-N-(2-methylphenyl)-1-phenylpyrazole-4-sulfonamide
CID 42284724
3-tert-butyl-N-(2,5-dimethylphenyl)-1-phenylpyrazole-4-sulfonamide
CID 42284771
3-tert-butyl-N-(2-methylquinolin-4-yl)-1-phenylpyrazole-4-sulfonamide
CID 42284784
N-(4-bromo-3-methylphenyl)-3,5-dimethyl-1-phenylpyrazole-4-sulfonamide
CID 22774681
3-tert-butyl-N-(2,4-difluorophenyl)-1-phenylpyrazole-4-sulfonamide
CID 42344915
3-tert-butyl-N-naphthalen-1-yl-1-phenylpyrazole-4-sulfonamide
CID 42284757
N-(3,4-dichlorophenyl)-3-methyl-1-phenylpyrazole-4-sulfonamide
CID 42283346
3-tert-butyl-1-phenyl-N-(2,3,4-trifluorophenyl)pyrazole-4-sulfonamide
CID 42344987
3-tert-butyl-N-(2,4-dimethoxyphenyl)-1-phenylpyrazole-4-sulfonamide
CID 42284776
2-amino-N-(4-bromo-3-methylphenyl)benzenesulfonamide
CID 24707503
3-methyl-1-phenyl-N-[3-(trifluoromethyl)phenyl]pyrazole-4-sulfonamide
CID 42283326

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-3-methylphenyl)-3-tert-butyl-1-phenylpyrazole-4-sulfonamide?
The IUPAC name of N-(4-bromo-3-methylphenyl)-3-tert-butyl-1-phenylpyrazole-4-sulfonamide (CID 42284783) is N-(4-bromo-3-methylphenyl)-3-tert-butyl-1-phenylpyrazole-4-sulfonamide.
What is the SMILES notation for N-(4-bromo-3-methylphenyl)-3-tert-butyl-1-phenylpyrazole-4-sulfonamide?
The canonical SMILES for N-(4-bromo-3-methylphenyl)-3-tert-butyl-1-phenylpyrazole-4-sulfonamide is Cc1cc(NS(=O)(=O)c2cn(-c3ccccc3)nc2C(C)(C)C)ccc1Br.
What is the InChIKey of N-(4-bromo-3-methylphenyl)-3-tert-butyl-1-phenylpyrazole-4-sulfonamide?
The InChIKey is WHGSUJQOSVSIOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BrN3O2S/c1-14-12-15(10-11-17(14)21)23-27(25,26)18-13-24(16-8-6-5-7-9-16)22-19(18)20(2,3)4/h5-13,23H,1-4H3.
What are the key properties of N-(4-bromo-3-methylphenyl)-3-tert-butyl-1-phenylpyrazole-4-sulfonamide?
N-(4-bromo-3-methylphenyl)-3-tert-butyl-1-phenylpyrazole-4-sulfonamide has a molecular weight of 448.39 g/mol, XLogP of 5.04, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-3-methylphenyl)-3-tert-butyl-1-phenylpyrazole-4-sulfonamide is sourced from PubChem (CID 42284783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).