4-bromo-N-[(1,3-diphenylpyrazol-4-yl)methyl]benzenesulfonamide

C22H18BrN3O2S — CID 17374702

IUPAC4-bromo-N-[(1,3-diphenylpyrazol-4-yl)methyl]benzenesulfonamide
SMILESO=S(=O)(NCc1cn(-c2ccccc2)nc1-c1ccccc1)c1ccc(Br)cc1
InChIInChI=1S/C22H18BrN3O2S/c23-19-11-13-21(14-12-19)29(27,28)24-15-18-16-26(20-9-5-2-6-10-20)25-22(18)17-7-3-1-4-8-17/h1-14,16,24H,15H2
InChIKeyLAEXNZHZQZDIAB-UHFFFAOYSA-N
MW468.38 g/mol
LogP4.78
Rot. Bonds6

About 4-bromo-N-[(1,3-diphenylpyrazol-4-yl)methyl]benzenesulfonamide

4-bromo-N-[(1,3-diphenylpyrazol-4-yl)methyl]benzenesulfonamide (PubChem CID 17374702) has the molecular formula C22H18BrN3O2S and a molecular weight of 468.38 g/mol. Its IUPAC name is 4-bromo-N-[(1,3-diphenylpyrazol-4-yl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name4-bromo-N-[(1,3-diphenylpyrazol-4-yl)methyl]benzenesulfonamide
PubChem CID17374702
Molecular FormulaC22H18BrN3O2S
Molecular Weight468.38 g/mol
Exact Mass467.03
IUPAC Name4-bromo-N-[(1,3-diphenylpyrazol-4-yl)methyl]benzenesulfonamide
SMILESO=S(=O)(NCc1cn(-c2ccccc2)nc1-c1ccccc1)c1ccc(Br)cc1
InChIInChI=1S/C22H18BrN3O2S/c23-19-11-13-21(14-12-19)29(27,28)24-15-18-16-26(20-9-5-2-6-10-20)25-22(18)17-7-3-1-4-8-17/h1-14,16,24H,15H2
InChIKeyLAEXNZHZQZDIAB-UHFFFAOYSA-N
XLogP4.78
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.38
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(1,3-diphenylpyrazol-4-yl)methyl]benzenesulfonamide
CID 22203873
4-chloro-N-[(1,3-diphenylpyrazol-4-yl)methyl]benzenesulfonamide
CID 19577912
N-[(1,3-diphenylpyrazol-4-yl)methyl]-2-nitrobenzenesulfonamide
CID 22203897
4-bromo-N-[2-[[4-(1,3-diphenylpyrazol-4-yl)-2-pyridinyl]amino]ethyl]benzenesulfonamide
CID 155816399
N-[(1,3-diphenylpyrazol-4-yl)methyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide
CID 28536639
4-bromo-N-[3-[[4-(1,3-diphenylpyrazol-4-yl)-2-pyridinyl]amino]propyl]benzenesulfonamide
CID 155806992
N-[(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methyl]ethanesulfonamide
CID 48947247
3-[1-(4-bromophenyl)-3-phenylpyrazol-4-yl]-N-methylsulfonylpropanamide
CID 164611152
3-[(3,4-difluorophenyl)sulfonylamino]-N-[(1,3-diphenylpyrazol-4-yl)methyl]propanamide
CID 24548796
3-[(1,3-diphenylpyrazol-4-yl)methyl-methylazaniumyl]propane-1-sulfonate
CID 8915178
N-[(1,3-diphenylpyrazol-4-yl)methyl]-1-phenylmethanamine;hydrochloride
CID 51110159
4-acetyl-N-[(1-benzyl-3-phenylpyrazol-4-yl)methyl]benzenesulfonamide
CID 16588340

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(1,3-diphenylpyrazol-4-yl)methyl]benzenesulfonamide?
The IUPAC name of 4-bromo-N-[(1,3-diphenylpyrazol-4-yl)methyl]benzenesulfonamide (CID 17374702) is 4-bromo-N-[(1,3-diphenylpyrazol-4-yl)methyl]benzenesulfonamide.
What is the SMILES notation for 4-bromo-N-[(1,3-diphenylpyrazol-4-yl)methyl]benzenesulfonamide?
The canonical SMILES for 4-bromo-N-[(1,3-diphenylpyrazol-4-yl)methyl]benzenesulfonamide is O=S(=O)(NCc1cn(-c2ccccc2)nc1-c1ccccc1)c1ccc(Br)cc1.
What is the InChIKey of 4-bromo-N-[(1,3-diphenylpyrazol-4-yl)methyl]benzenesulfonamide?
The InChIKey is LAEXNZHZQZDIAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18BrN3O2S/c23-19-11-13-21(14-12-19)29(27,28)24-15-18-16-26(20-9-5-2-6-10-20)25-22(18)17-7-3-1-4-8-17/h1-14,16,24H,15H2.
What are the key properties of 4-bromo-N-[(1,3-diphenylpyrazol-4-yl)methyl]benzenesulfonamide?
4-bromo-N-[(1,3-diphenylpyrazol-4-yl)methyl]benzenesulfonamide has a molecular weight of 468.38 g/mol, XLogP of 4.78, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(1,3-diphenylpyrazol-4-yl)methyl]benzenesulfonamide is sourced from PubChem (CID 17374702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).