4-[[3-(aminomethyl)-1-(2-chloro-4-methylphenyl)sulfinylazetidin-3-yl]methoxy]-2-fluorobenzonitrile;ethane

C21H25ClFN3O2S — CID 156743303

IUPAC4-[[3-(aminomethyl)-1-(2-chloro-4-methylphenyl)sulfinylazetidin-3-yl]methoxy]-2-fluorobenzonitrile;ethane
SMILESCC.Cc1ccc(S(=O)N2CC(CN)(COc3ccc(C#N)c(F)c3)C2)c(Cl)c1
InChIInChI=1S/C19H19ClFN3O2S.C2H6/c1-13-2-5-18(16(20)6-13)27(25)24-10-19(9-23,11-24)12-26-15-4-3-14(8-22)17(21)7-15;1-2/h2-7H,9-12,23H2,1H3;1-2H3
InChIKeyIVKMONJBIBJLLE-UHFFFAOYSA-N
MW437.97 g/mol
LogP4.05
Rot. Bonds6

About 4-[[3-(aminomethyl)-1-(2-chloro-4-methylphenyl)sulfinylazetidin-3-yl]methoxy]-2-fluorobenzonitrile;ethane

4-[[3-(aminomethyl)-1-(2-chloro-4-methylphenyl)sulfinylazetidin-3-yl]methoxy]-2-fluorobenzonitrile;ethane (PubChem CID 156743303) has the molecular formula C21H25ClFN3O2S and a molecular weight of 437.97 g/mol. Its IUPAC name is 4-[[3-(aminomethyl)-1-(2-chloro-4-methylphenyl)sulfinylazetidin-3-yl]methoxy]-2-fluorobenzonitrile;ethane.

Molecular Properties

Compound Name4-[[3-(aminomethyl)-1-(2-chloro-4-methylphenyl)sulfinylazetidin-3-yl]methoxy]-2-fluorobenzonitrile;ethane
PubChem CID156743303
Molecular FormulaC21H25ClFN3O2S
Molecular Weight437.97 g/mol
Exact Mass437.13
IUPAC Name4-[[3-(aminomethyl)-1-(2-chloro-4-methylphenyl)sulfinylazetidin-3-yl]methoxy]-2-fluorobenzonitrile;ethane
SMILESCC.Cc1ccc(S(=O)N2CC(CN)(COc3ccc(C#N)c(F)c3)C2)c(Cl)c1
InChIInChI=1S/C19H19ClFN3O2S.C2H6/c1-13-2-5-18(16(20)6-13)27(25)24-10-19(9-23,11-24)12-26-15-4-3-14(8-22)17(21)7-15;1-2/h2-7H,9-12,23H2,1H3;1-2H3
InChIKeyIVKMONJBIBJLLE-UHFFFAOYSA-N
XLogP4.05
TPSA79.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.97
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-(aminomethyl)-1-(2-chloro-4-methylphenyl)sulfinylazetidin-3-yl]methoxy]-2-fluorobenzonitrile;ethane?
The IUPAC name of 4-[[3-(aminomethyl)-1-(2-chloro-4-methylphenyl)sulfinylazetidin-3-yl]methoxy]-2-fluorobenzonitrile;ethane (CID 156743303) is 4-[[3-(aminomethyl)-1-(2-chloro-4-methylphenyl)sulfinylazetidin-3-yl]methoxy]-2-fluorobenzonitrile;ethane.
What is the SMILES notation for 4-[[3-(aminomethyl)-1-(2-chloro-4-methylphenyl)sulfinylazetidin-3-yl]methoxy]-2-fluorobenzonitrile;ethane?
The canonical SMILES for 4-[[3-(aminomethyl)-1-(2-chloro-4-methylphenyl)sulfinylazetidin-3-yl]methoxy]-2-fluorobenzonitrile;ethane is CC.Cc1ccc(S(=O)N2CC(CN)(COc3ccc(C#N)c(F)c3)C2)c(Cl)c1.
What is the InChIKey of 4-[[3-(aminomethyl)-1-(2-chloro-4-methylphenyl)sulfinylazetidin-3-yl]methoxy]-2-fluorobenzonitrile;ethane?
The InChIKey is IVKMONJBIBJLLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClFN3O2S.C2H6/c1-13-2-5-18(16(20)6-13)27(25)24-10-19(9-23,11-24)12-26-15-4-3-14(8-22)17(21)7-15;1-2/h2-7H,9-12,23H2,1H3;1-2H3.
What are the key properties of 4-[[3-(aminomethyl)-1-(2-chloro-4-methylphenyl)sulfinylazetidin-3-yl]methoxy]-2-fluorobenzonitrile;ethane?
4-[[3-(aminomethyl)-1-(2-chloro-4-methylphenyl)sulfinylazetidin-3-yl]methoxy]-2-fluorobenzonitrile;ethane has a molecular weight of 437.97 g/mol, XLogP of 4.05, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(aminomethyl)-1-(2-chloro-4-methylphenyl)sulfinylazetidin-3-yl]methoxy]-2-fluorobenzonitrile;ethane is sourced from PubChem (CID 156743303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).