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

C21H21FN3O3S+ — CID 22663529

IUPAC4-[3-[5-(aminomethyl)-1-ethylsulfonyl-2H-pyridin-1-ium-1-yl]phenoxy]-3-fluorobenzonitrile
SMILESCCS(=O)(=O)[N+]1(c2cccc(Oc3ccc(C#N)cc3F)c2)C=C(CN)C=CC1
InChIInChI=1S/C21H21FN3O3S/c1-2-29(26,27)25(10-4-5-17(14-24)15-25)18-6-3-7-19(12-18)28-21-9-8-16(13-23)11-20(21)22/h3-9,11-12,15H,2,10,14,24H2,1H3/q+1
InChIKeyBYVGJHMMCVDALF-UHFFFAOYSA-N
MW414.48 g/mol
LogP3.56
Rot. Bonds6

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

4-[3-[5-(aminomethyl)-1-ethylsulfonyl-2H-pyridin-1-ium-1-yl]phenoxy]-3-fluorobenzonitrile (PubChem CID 22663529) has the molecular formula C21H21FN3O3S+ and a molecular weight of 414.48 g/mol. Its IUPAC name is 4-[3-[5-(aminomethyl)-1-ethylsulfonyl-2H-pyridin-1-ium-1-yl]phenoxy]-3-fluorobenzonitrile.

Molecular Properties

Compound Name4-[3-[5-(aminomethyl)-1-ethylsulfonyl-2H-pyridin-1-ium-1-yl]phenoxy]-3-fluorobenzonitrile
PubChem CID22663529
Molecular FormulaC21H21FN3O3S+
Molecular Weight414.48 g/mol
Exact Mass414.13
IUPAC Name4-[3-[5-(aminomethyl)-1-ethylsulfonyl-2H-pyridin-1-ium-1-yl]phenoxy]-3-fluorobenzonitrile
SMILESCCS(=O)(=O)[N+]1(c2cccc(Oc3ccc(C#N)cc3F)c2)C=C(CN)C=CC1
InChIInChI=1S/C21H21FN3O3S/c1-2-29(26,27)25(10-4-5-17(14-24)15-25)18-6-3-7-19(12-18)28-21-9-8-16(13-23)11-20(21)22/h3-9,11-12,15H,2,10,14,24H2,1H3/q+1
InChIKeyBYVGJHMMCVDALF-UHFFFAOYSA-N
XLogP3.56
TPSA93.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.48
LogP ≤ 53.56
H-Bond Donors ≤ 51
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-[3-[5-(aminomethyl)-1-ethylsulfonyl-2H-pyridin-1-ium-1-yl]phenoxy]-3-fluorobenzonitrile?
The IUPAC name of 4-[3-[5-(aminomethyl)-1-ethylsulfonyl-2H-pyridin-1-ium-1-yl]phenoxy]-3-fluorobenzonitrile (CID 22663529) is 4-[3-[5-(aminomethyl)-1-ethylsulfonyl-2H-pyridin-1-ium-1-yl]phenoxy]-3-fluorobenzonitrile.
What is the SMILES notation for 4-[3-[5-(aminomethyl)-1-ethylsulfonyl-2H-pyridin-1-ium-1-yl]phenoxy]-3-fluorobenzonitrile?
The canonical SMILES for 4-[3-[5-(aminomethyl)-1-ethylsulfonyl-2H-pyridin-1-ium-1-yl]phenoxy]-3-fluorobenzonitrile is CCS(=O)(=O)[N+]1(c2cccc(Oc3ccc(C#N)cc3F)c2)C=C(CN)C=CC1.
What is the InChIKey of 4-[3-[5-(aminomethyl)-1-ethylsulfonyl-2H-pyridin-1-ium-1-yl]phenoxy]-3-fluorobenzonitrile?
The InChIKey is BYVGJHMMCVDALF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN3O3S/c1-2-29(26,27)25(10-4-5-17(14-24)15-25)18-6-3-7-19(12-18)28-21-9-8-16(13-23)11-20(21)22/h3-9,11-12,15H,2,10,14,24H2,1H3/q+1.
What are the key properties of 4-[3-[5-(aminomethyl)-1-ethylsulfonyl-2H-pyridin-1-ium-1-yl]phenoxy]-3-fluorobenzonitrile?
4-[3-[5-(aminomethyl)-1-ethylsulfonyl-2H-pyridin-1-ium-1-yl]phenoxy]-3-fluorobenzonitrile has a molecular weight of 414.48 g/mol, XLogP of 3.56, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[5-(aminomethyl)-1-ethylsulfonyl-2H-pyridin-1-ium-1-yl]phenoxy]-3-fluorobenzonitrile is sourced from PubChem (CID 22663529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).