4-bromo-N-[2-[[4-(1,3-diphenylpyrazol-4-yl)-2-pyridinyl]amino]ethyl]benzenesulfonamide

C28H24BrN5O2S — CID 155816399

IUPAC4-bromo-N-[2-[[4-(1,3-diphenylpyrazol-4-yl)-2-pyridinyl]amino]ethyl]benzenesulfonamide
SMILESO=S(=O)(NCCNc1cc(-c2cn(-c3ccccc3)nc2-c2ccccc2)ccn1)c1ccc(Br)cc1
InChIInChI=1S/C28H24BrN5O2S/c29-23-11-13-25(14-12-23)37(35,36)32-18-17-31-27-19-22(15-16-30-27)26-20-34(24-9-5-2-6-10-24)33-28(26)21-7-3-1-4-8-21/h1-16,19-20,32H,17-18H2,(H,30,31)
InChIKeyYJKJCFYZMZWSTC-UHFFFAOYSA-N
MW574.50 g/mol
LogP5.75
Rot. Bonds9

About 4-bromo-N-[2-[[4-(1,3-diphenylpyrazol-4-yl)-2-pyridinyl]amino]ethyl]benzenesulfonamide

4-bromo-N-[2-[[4-(1,3-diphenylpyrazol-4-yl)-2-pyridinyl]amino]ethyl]benzenesulfonamide (PubChem CID 155816399) has the molecular formula C28H24BrN5O2S and a molecular weight of 574.50 g/mol. Its IUPAC name is 4-bromo-N-[2-[[4-(1,3-diphenylpyrazol-4-yl)-2-pyridinyl]amino]ethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-bromo-N-[2-[[4-(1,3-diphenylpyrazol-4-yl)-2-pyridinyl]amino]ethyl]benzenesulfonamide
PubChem CID155816399
Molecular FormulaC28H24BrN5O2S
Molecular Weight574.50 g/mol
Exact Mass573.08
IUPAC Name4-bromo-N-[2-[[4-(1,3-diphenylpyrazol-4-yl)-2-pyridinyl]amino]ethyl]benzenesulfonamide
SMILESO=S(=O)(NCCNc1cc(-c2cn(-c3ccccc3)nc2-c2ccccc2)ccn1)c1ccc(Br)cc1
InChIInChI=1S/C28H24BrN5O2S/c29-23-11-13-25(14-12-23)37(35,36)32-18-17-31-27-19-22(15-16-30-27)26-20-34(24-9-5-2-6-10-24)33-28(26)21-7-3-1-4-8-21/h1-16,19-20,32H,17-18H2,(H,30,31)
InChIKeyYJKJCFYZMZWSTC-UHFFFAOYSA-N
XLogP5.75
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.50
LogP ≤ 55.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[2-[[4-(1,3-diphenylpyrazol-4-yl)-2-pyridinyl]amino]ethyl]benzenesulfonamide?
The IUPAC name of 4-bromo-N-[2-[[4-(1,3-diphenylpyrazol-4-yl)-2-pyridinyl]amino]ethyl]benzenesulfonamide (CID 155816399) is 4-bromo-N-[2-[[4-(1,3-diphenylpyrazol-4-yl)-2-pyridinyl]amino]ethyl]benzenesulfonamide.
What is the SMILES notation for 4-bromo-N-[2-[[4-(1,3-diphenylpyrazol-4-yl)-2-pyridinyl]amino]ethyl]benzenesulfonamide?
The canonical SMILES for 4-bromo-N-[2-[[4-(1,3-diphenylpyrazol-4-yl)-2-pyridinyl]amino]ethyl]benzenesulfonamide is O=S(=O)(NCCNc1cc(-c2cn(-c3ccccc3)nc2-c2ccccc2)ccn1)c1ccc(Br)cc1.
What is the InChIKey of 4-bromo-N-[2-[[4-(1,3-diphenylpyrazol-4-yl)-2-pyridinyl]amino]ethyl]benzenesulfonamide?
The InChIKey is YJKJCFYZMZWSTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24BrN5O2S/c29-23-11-13-25(14-12-23)37(35,36)32-18-17-31-27-19-22(15-16-30-27)26-20-34(24-9-5-2-6-10-24)33-28(26)21-7-3-1-4-8-21/h1-16,19-20,32H,17-18H2,(H,30,31).
What are the key properties of 4-bromo-N-[2-[[4-(1,3-diphenylpyrazol-4-yl)-2-pyridinyl]amino]ethyl]benzenesulfonamide?
4-bromo-N-[2-[[4-(1,3-diphenylpyrazol-4-yl)-2-pyridinyl]amino]ethyl]benzenesulfonamide has a molecular weight of 574.50 g/mol, XLogP of 5.75, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[2-[[4-(1,3-diphenylpyrazol-4-yl)-2-pyridinyl]amino]ethyl]benzenesulfonamide is sourced from PubChem (CID 155816399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).