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

C28H24FN5O2S — CID 155805869

IUPACN-[2-[[4-(1,3-diphenylpyrazol-4-yl)-2-pyridinyl]amino]ethyl]-4-fluorobenzenesulfonamide
SMILESO=S(=O)(NCCNc1cc(-c2cn(-c3ccccc3)nc2-c2ccccc2)ccn1)c1ccc(F)cc1
InChIInChI=1S/C28H24FN5O2S/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)
InChIKeyHEZWBVBZXFPFSA-UHFFFAOYSA-N
MW513.60 g/mol
LogP5.13
Rot. Bonds9

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

N-[2-[[4-(1,3-diphenylpyrazol-4-yl)-2-pyridinyl]amino]ethyl]-4-fluorobenzenesulfonamide (PubChem CID 155805869) has the molecular formula C28H24FN5O2S and a molecular weight of 513.60 g/mol. Its IUPAC name is N-[2-[[4-(1,3-diphenylpyrazol-4-yl)-2-pyridinyl]amino]ethyl]-4-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[2-[[4-(1,3-diphenylpyrazol-4-yl)-2-pyridinyl]amino]ethyl]-4-fluorobenzenesulfonamide
PubChem CID155805869
Molecular FormulaC28H24FN5O2S
Molecular Weight513.60 g/mol
Exact Mass513.16
IUPAC NameN-[2-[[4-(1,3-diphenylpyrazol-4-yl)-2-pyridinyl]amino]ethyl]-4-fluorobenzenesulfonamide
SMILESO=S(=O)(NCCNc1cc(-c2cn(-c3ccccc3)nc2-c2ccccc2)ccn1)c1ccc(F)cc1
InChIInChI=1S/C28H24FN5O2S/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)
InChIKeyHEZWBVBZXFPFSA-UHFFFAOYSA-N
XLogP5.13
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.60
LogP ≤ 55.13
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 N-[2-[[4-(1,3-diphenylpyrazol-4-yl)-2-pyridinyl]amino]ethyl]-4-fluorobenzenesulfonamide?
The IUPAC name of N-[2-[[4-(1,3-diphenylpyrazol-4-yl)-2-pyridinyl]amino]ethyl]-4-fluorobenzenesulfonamide (CID 155805869) is N-[2-[[4-(1,3-diphenylpyrazol-4-yl)-2-pyridinyl]amino]ethyl]-4-fluorobenzenesulfonamide.
What is the SMILES notation for N-[2-[[4-(1,3-diphenylpyrazol-4-yl)-2-pyridinyl]amino]ethyl]-4-fluorobenzenesulfonamide?
The canonical SMILES for N-[2-[[4-(1,3-diphenylpyrazol-4-yl)-2-pyridinyl]amino]ethyl]-4-fluorobenzenesulfonamide is O=S(=O)(NCCNc1cc(-c2cn(-c3ccccc3)nc2-c2ccccc2)ccn1)c1ccc(F)cc1.
What is the InChIKey of N-[2-[[4-(1,3-diphenylpyrazol-4-yl)-2-pyridinyl]amino]ethyl]-4-fluorobenzenesulfonamide?
The InChIKey is HEZWBVBZXFPFSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24FN5O2S/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 N-[2-[[4-(1,3-diphenylpyrazol-4-yl)-2-pyridinyl]amino]ethyl]-4-fluorobenzenesulfonamide?
N-[2-[[4-(1,3-diphenylpyrazol-4-yl)-2-pyridinyl]amino]ethyl]-4-fluorobenzenesulfonamide has a molecular weight of 513.60 g/mol, XLogP of 5.13, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[4-(1,3-diphenylpyrazol-4-yl)-2-pyridinyl]amino]ethyl]-4-fluorobenzenesulfonamide is sourced from PubChem (CID 155805869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).