[4-[4-(benzenesulfonamido)phenyl]-6-tert-butyl-3-cyano-2-pyridinyl] trifluoromethanesulfonate

C23H20F3N3O5S2 — CID 58751646

IUPAC[4-[4-(benzenesulfonamido)phenyl]-6-tert-butyl-3-cyano-2-pyridinyl] trifluoromethanesulfonate
SMILESCC(C)(C)c1cc(-c2ccc(NS(=O)(=O)c3ccccc3)cc2)c(C#N)c(OS(=O)(=O)C(F)(F)F)n1
InChIInChI=1S/C23H20F3N3O5S2/c1-22(2,3)20-13-18(19(14-27)21(28-20)34-36(32,33)23(24,25)26)15-9-11-16(12-10-15)29-35(30,31)17-7-5-4-6-8-17/h4-13,29H,1-3H3
InChIKeyHSXRTNCVIVWONI-UHFFFAOYSA-N
MW539.56 g/mol
LogP4.95
Rot. Bonds6

About [4-[4-(benzenesulfonamido)phenyl]-6-tert-butyl-3-cyano-2-pyridinyl] trifluoromethanesulfonate

[4-[4-(benzenesulfonamido)phenyl]-6-tert-butyl-3-cyano-2-pyridinyl] trifluoromethanesulfonate (PubChem CID 58751646) has the molecular formula C23H20F3N3O5S2 and a molecular weight of 539.56 g/mol. Its IUPAC name is [4-[4-(benzenesulfonamido)phenyl]-6-tert-butyl-3-cyano-2-pyridinyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[4-[4-(benzenesulfonamido)phenyl]-6-tert-butyl-3-cyano-2-pyridinyl] trifluoromethanesulfonate
PubChem CID58751646
Molecular FormulaC23H20F3N3O5S2
Molecular Weight539.56 g/mol
Exact Mass539.08
IUPAC Name[4-[4-(benzenesulfonamido)phenyl]-6-tert-butyl-3-cyano-2-pyridinyl] trifluoromethanesulfonate
SMILESCC(C)(C)c1cc(-c2ccc(NS(=O)(=O)c3ccccc3)cc2)c(C#N)c(OS(=O)(=O)C(F)(F)F)n1
InChIInChI=1S/C23H20F3N3O5S2/c1-22(2,3)20-13-18(19(14-27)21(28-20)34-36(32,33)23(24,25)26)15-9-11-16(12-10-15)29-35(30,31)17-7-5-4-6-8-17/h4-13,29H,1-3H3
InChIKeyHSXRTNCVIVWONI-UHFFFAOYSA-N
XLogP4.95
TPSA126.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.56
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[4-(benzenesulfonamido)phenyl]-6-tert-butyl-3-cyano-2-pyridinyl] trifluoromethanesulfonate?
The IUPAC name of [4-[4-(benzenesulfonamido)phenyl]-6-tert-butyl-3-cyano-2-pyridinyl] trifluoromethanesulfonate (CID 58751646) is [4-[4-(benzenesulfonamido)phenyl]-6-tert-butyl-3-cyano-2-pyridinyl] trifluoromethanesulfonate.
What is the SMILES notation for [4-[4-(benzenesulfonamido)phenyl]-6-tert-butyl-3-cyano-2-pyridinyl] trifluoromethanesulfonate?
The canonical SMILES for [4-[4-(benzenesulfonamido)phenyl]-6-tert-butyl-3-cyano-2-pyridinyl] trifluoromethanesulfonate is CC(C)(C)c1cc(-c2ccc(NS(=O)(=O)c3ccccc3)cc2)c(C#N)c(OS(=O)(=O)C(F)(F)F)n1.
What is the InChIKey of [4-[4-(benzenesulfonamido)phenyl]-6-tert-butyl-3-cyano-2-pyridinyl] trifluoromethanesulfonate?
The InChIKey is HSXRTNCVIVWONI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F3N3O5S2/c1-22(2,3)20-13-18(19(14-27)21(28-20)34-36(32,33)23(24,25)26)15-9-11-16(12-10-15)29-35(30,31)17-7-5-4-6-8-17/h4-13,29H,1-3H3.
What are the key properties of [4-[4-(benzenesulfonamido)phenyl]-6-tert-butyl-3-cyano-2-pyridinyl] trifluoromethanesulfonate?
[4-[4-(benzenesulfonamido)phenyl]-6-tert-butyl-3-cyano-2-pyridinyl] trifluoromethanesulfonate has a molecular weight of 539.56 g/mol, XLogP of 4.95, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(benzenesulfonamido)phenyl]-6-tert-butyl-3-cyano-2-pyridinyl] trifluoromethanesulfonate is sourced from PubChem (CID 58751646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).