N-[2-[[4-(1-tert-butyl-3-phenylpyrazol-4-yl)-2-pyridinyl]amino]ethyl]-3-fluorobenzenesulfonamide

C26H28FN5O2S — CID 167993785

IUPACN-[2-[[4-(1-tert-butyl-3-phenylpyrazol-4-yl)-2-pyridinyl]amino]ethyl]-3-fluorobenzenesulfonamide
SMILESCC(C)(C)n1cc(-c2ccnc(NCCNS(=O)(=O)c3cccc(F)c3)c2)c(-c2ccccc2)n1
InChIInChI=1S/C26H28FN5O2S/c1-26(2,3)32-18-23(25(31-32)19-8-5-4-6-9-19)20-12-13-28-24(16-20)29-14-15-30-35(33,34)22-11-7-10-21(27)17-22/h4-13,16-18,30H,14-15H2,1-3H3,(H,28,29)
InChIKeyAFTVVTOZGFOAQS-UHFFFAOYSA-N
MW493.61 g/mol
LogP4.90
Rot. Bonds8

About N-[2-[[4-(1-tert-butyl-3-phenylpyrazol-4-yl)-2-pyridinyl]amino]ethyl]-3-fluorobenzenesulfonamide

N-[2-[[4-(1-tert-butyl-3-phenylpyrazol-4-yl)-2-pyridinyl]amino]ethyl]-3-fluorobenzenesulfonamide (PubChem CID 167993785) has the molecular formula C26H28FN5O2S and a molecular weight of 493.61 g/mol. Its IUPAC name is N-[2-[[4-(1-tert-butyl-3-phenylpyrazol-4-yl)-2-pyridinyl]amino]ethyl]-3-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[2-[[4-(1-tert-butyl-3-phenylpyrazol-4-yl)-2-pyridinyl]amino]ethyl]-3-fluorobenzenesulfonamide
PubChem CID167993785
Molecular FormulaC26H28FN5O2S
Molecular Weight493.61 g/mol
Exact Mass493.19
IUPAC NameN-[2-[[4-(1-tert-butyl-3-phenylpyrazol-4-yl)-2-pyridinyl]amino]ethyl]-3-fluorobenzenesulfonamide
SMILESCC(C)(C)n1cc(-c2ccnc(NCCNS(=O)(=O)c3cccc(F)c3)c2)c(-c2ccccc2)n1
InChIInChI=1S/C26H28FN5O2S/c1-26(2,3)32-18-23(25(31-32)19-8-5-4-6-9-19)20-12-13-28-24(16-20)29-14-15-30-35(33,34)22-11-7-10-21(27)17-22/h4-13,16-18,30H,14-15H2,1-3H3,(H,28,29)
InChIKeyAFTVVTOZGFOAQS-UHFFFAOYSA-N
XLogP4.90
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.61
LogP ≤ 54.90
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-tert-butyl-3-phenylpyrazol-4-yl)-2-pyridinyl]amino]ethyl]-3-fluorobenzenesulfonamide?
The IUPAC name of N-[2-[[4-(1-tert-butyl-3-phenylpyrazol-4-yl)-2-pyridinyl]amino]ethyl]-3-fluorobenzenesulfonamide (CID 167993785) is N-[2-[[4-(1-tert-butyl-3-phenylpyrazol-4-yl)-2-pyridinyl]amino]ethyl]-3-fluorobenzenesulfonamide.
What is the SMILES notation for N-[2-[[4-(1-tert-butyl-3-phenylpyrazol-4-yl)-2-pyridinyl]amino]ethyl]-3-fluorobenzenesulfonamide?
The canonical SMILES for N-[2-[[4-(1-tert-butyl-3-phenylpyrazol-4-yl)-2-pyridinyl]amino]ethyl]-3-fluorobenzenesulfonamide is CC(C)(C)n1cc(-c2ccnc(NCCNS(=O)(=O)c3cccc(F)c3)c2)c(-c2ccccc2)n1.
What is the InChIKey of N-[2-[[4-(1-tert-butyl-3-phenylpyrazol-4-yl)-2-pyridinyl]amino]ethyl]-3-fluorobenzenesulfonamide?
The InChIKey is AFTVVTOZGFOAQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FN5O2S/c1-26(2,3)32-18-23(25(31-32)19-8-5-4-6-9-19)20-12-13-28-24(16-20)29-14-15-30-35(33,34)22-11-7-10-21(27)17-22/h4-13,16-18,30H,14-15H2,1-3H3,(H,28,29).
What are the key properties of N-[2-[[4-(1-tert-butyl-3-phenylpyrazol-4-yl)-2-pyridinyl]amino]ethyl]-3-fluorobenzenesulfonamide?
N-[2-[[4-(1-tert-butyl-3-phenylpyrazol-4-yl)-2-pyridinyl]amino]ethyl]-3-fluorobenzenesulfonamide has a molecular weight of 493.61 g/mol, XLogP of 4.90, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[4-(1-tert-butyl-3-phenylpyrazol-4-yl)-2-pyridinyl]amino]ethyl]-3-fluorobenzenesulfonamide is sourced from PubChem (CID 167993785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).