4-[2-[3-[5-(aminomethyl)-1-ethylsulfonyl-2H-pyridin-1-ium-1-yl]phenoxy]-5-fluorophenyl]-2-methylbutan-2-ol

C25H32FN2O4S+ — CID 22663644

IUPAC4-[2-[3-[5-(aminomethyl)-1-ethylsulfonyl-2H-pyridin-1-ium-1-yl]phenoxy]-5-fluorophenyl]-2-methylbutan-2-ol
SMILESCCS(=O)(=O)[N+]1(c2cccc(Oc3ccc(F)cc3CCC(C)(C)O)c2)C=C(CN)C=CC1
InChIInChI=1S/C25H32FN2O4S/c1-4-33(30,31)28(14-6-7-19(17-27)18-28)22-8-5-9-23(16-22)32-24-11-10-21(26)15-20(24)12-13-25(2,3)29/h5-11,15-16,18,29H,4,12-14,17,27H2,1-3H3/q+1
InChIKeyJBGBTZNDTRQWFD-UHFFFAOYSA-N
MW475.61 g/mol
LogP4.39
Rot. Bonds9

About 4-[2-[3-[5-(aminomethyl)-1-ethylsulfonyl-2H-pyridin-1-ium-1-yl]phenoxy]-5-fluorophenyl]-2-methylbutan-2-ol

4-[2-[3-[5-(aminomethyl)-1-ethylsulfonyl-2H-pyridin-1-ium-1-yl]phenoxy]-5-fluorophenyl]-2-methylbutan-2-ol (PubChem CID 22663644) has the molecular formula C25H32FN2O4S+ and a molecular weight of 475.61 g/mol. Its IUPAC name is 4-[2-[3-[5-(aminomethyl)-1-ethylsulfonyl-2H-pyridin-1-ium-1-yl]phenoxy]-5-fluorophenyl]-2-methylbutan-2-ol.

Molecular Properties

Compound Name4-[2-[3-[5-(aminomethyl)-1-ethylsulfonyl-2H-pyridin-1-ium-1-yl]phenoxy]-5-fluorophenyl]-2-methylbutan-2-ol
PubChem CID22663644
Molecular FormulaC25H32FN2O4S+
Molecular Weight475.61 g/mol
Exact Mass475.21
IUPAC Name4-[2-[3-[5-(aminomethyl)-1-ethylsulfonyl-2H-pyridin-1-ium-1-yl]phenoxy]-5-fluorophenyl]-2-methylbutan-2-ol
SMILESCCS(=O)(=O)[N+]1(c2cccc(Oc3ccc(F)cc3CCC(C)(C)O)c2)C=C(CN)C=CC1
InChIInChI=1S/C25H32FN2O4S/c1-4-33(30,31)28(14-6-7-19(17-27)18-28)22-8-5-9-23(16-22)32-24-11-10-21(26)15-20(24)12-13-25(2,3)29/h5-11,15-16,18,29H,4,12-14,17,27H2,1-3H3/q+1
InChIKeyJBGBTZNDTRQWFD-UHFFFAOYSA-N
XLogP4.39
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.61
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[3-[5-(aminomethyl)-1-ethylsulfonyl-2H-pyridin-1-ium-1-yl]phenoxy]-5-fluorophenyl]-2-methylbutan-2-ol?
The IUPAC name of 4-[2-[3-[5-(aminomethyl)-1-ethylsulfonyl-2H-pyridin-1-ium-1-yl]phenoxy]-5-fluorophenyl]-2-methylbutan-2-ol (CID 22663644) is 4-[2-[3-[5-(aminomethyl)-1-ethylsulfonyl-2H-pyridin-1-ium-1-yl]phenoxy]-5-fluorophenyl]-2-methylbutan-2-ol.
What is the SMILES notation for 4-[2-[3-[5-(aminomethyl)-1-ethylsulfonyl-2H-pyridin-1-ium-1-yl]phenoxy]-5-fluorophenyl]-2-methylbutan-2-ol?
The canonical SMILES for 4-[2-[3-[5-(aminomethyl)-1-ethylsulfonyl-2H-pyridin-1-ium-1-yl]phenoxy]-5-fluorophenyl]-2-methylbutan-2-ol is CCS(=O)(=O)[N+]1(c2cccc(Oc3ccc(F)cc3CCC(C)(C)O)c2)C=C(CN)C=CC1.
What is the InChIKey of 4-[2-[3-[5-(aminomethyl)-1-ethylsulfonyl-2H-pyridin-1-ium-1-yl]phenoxy]-5-fluorophenyl]-2-methylbutan-2-ol?
The InChIKey is JBGBTZNDTRQWFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32FN2O4S/c1-4-33(30,31)28(14-6-7-19(17-27)18-28)22-8-5-9-23(16-22)32-24-11-10-21(26)15-20(24)12-13-25(2,3)29/h5-11,15-16,18,29H,4,12-14,17,27H2,1-3H3/q+1.
What are the key properties of 4-[2-[3-[5-(aminomethyl)-1-ethylsulfonyl-2H-pyridin-1-ium-1-yl]phenoxy]-5-fluorophenyl]-2-methylbutan-2-ol?
4-[2-[3-[5-(aminomethyl)-1-ethylsulfonyl-2H-pyridin-1-ium-1-yl]phenoxy]-5-fluorophenyl]-2-methylbutan-2-ol has a molecular weight of 475.61 g/mol, XLogP of 4.39, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[3-[5-(aminomethyl)-1-ethylsulfonyl-2H-pyridin-1-ium-1-yl]phenoxy]-5-fluorophenyl]-2-methylbutan-2-ol is sourced from PubChem (CID 22663644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).