N-[4-bromo-5-(4-tert-butylphenyl)-1H-pyrazol-3-yl]benzenesulfonamide

C19H20BrN3O2S — CID 2818982

IUPACN-[4-bromo-5-(4-tert-butylphenyl)-1H-pyrazol-3-yl]benzenesulfonamide
SMILESCC(C)(C)c1ccc(-c2[nH]nc(NS(=O)(=O)c3ccccc3)c2Br)cc1
InChIInChI=1S/C19H20BrN3O2S/c1-19(2,3)14-11-9-13(10-12-14)17-16(20)18(22-21-17)23-26(24,25)15-7-5-4-6-8-15/h4-12H,1-3H3,(H2,21,22,23)
InChIKeyRCLIFWCYMQCFAV-UHFFFAOYSA-N
MW434.36 g/mol
LogP4.94
Rot. Bonds4

About N-[4-bromo-5-(4-tert-butylphenyl)-1H-pyrazol-3-yl]benzenesulfonamide

N-[4-bromo-5-(4-tert-butylphenyl)-1H-pyrazol-3-yl]benzenesulfonamide (PubChem CID 2818982) has the molecular formula C19H20BrN3O2S and a molecular weight of 434.36 g/mol. Its IUPAC name is N-[4-bromo-5-(4-tert-butylphenyl)-1H-pyrazol-3-yl]benzenesulfonamide.

Molecular Properties

Compound NameN-[4-bromo-5-(4-tert-butylphenyl)-1H-pyrazol-3-yl]benzenesulfonamide
PubChem CID2818982
Molecular FormulaC19H20BrN3O2S
Molecular Weight434.36 g/mol
Exact Mass433.05
IUPAC NameN-[4-bromo-5-(4-tert-butylphenyl)-1H-pyrazol-3-yl]benzenesulfonamide
SMILESCC(C)(C)c1ccc(-c2[nH]nc(NS(=O)(=O)c3ccccc3)c2Br)cc1
InChIInChI=1S/C19H20BrN3O2S/c1-19(2,3)14-11-9-13(10-12-14)17-16(20)18(22-21-17)23-26(24,25)15-7-5-4-6-8-15/h4-12H,1-3H3,(H2,21,22,23)
InChIKeyRCLIFWCYMQCFAV-UHFFFAOYSA-N
XLogP4.94
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.36
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[4-bromo-5-(4-tert-butylphenyl)-1H-pyrazol-3-yl]benzenesulfonamide?
The IUPAC name of N-[4-bromo-5-(4-tert-butylphenyl)-1H-pyrazol-3-yl]benzenesulfonamide (CID 2818982) is N-[4-bromo-5-(4-tert-butylphenyl)-1H-pyrazol-3-yl]benzenesulfonamide.
What is the SMILES notation for N-[4-bromo-5-(4-tert-butylphenyl)-1H-pyrazol-3-yl]benzenesulfonamide?
The canonical SMILES for N-[4-bromo-5-(4-tert-butylphenyl)-1H-pyrazol-3-yl]benzenesulfonamide is CC(C)(C)c1ccc(-c2[nH]nc(NS(=O)(=O)c3ccccc3)c2Br)cc1.
What is the InChIKey of N-[4-bromo-5-(4-tert-butylphenyl)-1H-pyrazol-3-yl]benzenesulfonamide?
The InChIKey is RCLIFWCYMQCFAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BrN3O2S/c1-19(2,3)14-11-9-13(10-12-14)17-16(20)18(22-21-17)23-26(24,25)15-7-5-4-6-8-15/h4-12H,1-3H3,(H2,21,22,23).
What are the key properties of N-[4-bromo-5-(4-tert-butylphenyl)-1H-pyrazol-3-yl]benzenesulfonamide?
N-[4-bromo-5-(4-tert-butylphenyl)-1H-pyrazol-3-yl]benzenesulfonamide has a molecular weight of 434.36 g/mol, XLogP of 4.94, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-bromo-5-(4-tert-butylphenyl)-1H-pyrazol-3-yl]benzenesulfonamide is sourced from PubChem (CID 2818982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).