(2R,3R,4S)-1-ethylsulfonyl-3-[4-(3-fluorophenyl)phenyl]-4-(hydroxymethyl)azetidine-2-carbonitrile

C19H19FN2O3S — CID 54650036

IUPAC(2R,3R,4S)-1-ethylsulfonyl-3-[4-(3-fluorophenyl)phenyl]-4-(hydroxymethyl)azetidine-2-carbonitrile
SMILESCCS(=O)(=O)N1[C@H](CO)[C@H](c2ccc(-c3cccc(F)c3)cc2)[C@@H]1C#N
InChIInChI=1S/C19H19FN2O3S/c1-2-26(24,25)22-17(11-21)19(18(22)12-23)14-8-6-13(7-9-14)15-4-3-5-16(20)10-15/h3-10,17-19,23H,2,12H2,1H3/t17-,18+,19+/m0/s1
InChIKeyFWARPLPHHGVTHJ-IPMKNSEASA-N
MW374.44 g/mol
LogP2.49
Rot. Bonds5

About (2R,3R,4S)-1-ethylsulfonyl-3-[4-(3-fluorophenyl)phenyl]-4-(hydroxymethyl)azetidine-2-carbonitrile

(2R,3R,4S)-1-ethylsulfonyl-3-[4-(3-fluorophenyl)phenyl]-4-(hydroxymethyl)azetidine-2-carbonitrile (PubChem CID 54650036) has the molecular formula C19H19FN2O3S and a molecular weight of 374.44 g/mol. Its IUPAC name is (2R,3R,4S)-1-ethylsulfonyl-3-[4-(3-fluorophenyl)phenyl]-4-(hydroxymethyl)azetidine-2-carbonitrile.

Molecular Properties

Compound Name(2R,3R,4S)-1-ethylsulfonyl-3-[4-(3-fluorophenyl)phenyl]-4-(hydroxymethyl)azetidine-2-carbonitrile
PubChem CID54650036
Molecular FormulaC19H19FN2O3S
Molecular Weight374.44 g/mol
Exact Mass374.11
IUPAC Name(2R,3R,4S)-1-ethylsulfonyl-3-[4-(3-fluorophenyl)phenyl]-4-(hydroxymethyl)azetidine-2-carbonitrile
SMILESCCS(=O)(=O)N1[C@H](CO)[C@H](c2ccc(-c3cccc(F)c3)cc2)[C@@H]1C#N
InChIInChI=1S/C19H19FN2O3S/c1-2-26(24,25)22-17(11-21)19(18(22)12-23)14-8-6-13(7-9-14)15-4-3-5-16(20)10-15/h3-10,17-19,23H,2,12H2,1H3/t17-,18+,19+/m0/s1
InChIKeyFWARPLPHHGVTHJ-IPMKNSEASA-N
XLogP2.49
TPSA81.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.44
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S)-1-ethylsulfonyl-3-[4-(3-fluorophenyl)phenyl]-4-(hydroxymethyl)azetidine-2-carbonitrile?
The IUPAC name of (2R,3R,4S)-1-ethylsulfonyl-3-[4-(3-fluorophenyl)phenyl]-4-(hydroxymethyl)azetidine-2-carbonitrile (CID 54650036) is (2R,3R,4S)-1-ethylsulfonyl-3-[4-(3-fluorophenyl)phenyl]-4-(hydroxymethyl)azetidine-2-carbonitrile.
What is the SMILES notation for (2R,3R,4S)-1-ethylsulfonyl-3-[4-(3-fluorophenyl)phenyl]-4-(hydroxymethyl)azetidine-2-carbonitrile?
The canonical SMILES for (2R,3R,4S)-1-ethylsulfonyl-3-[4-(3-fluorophenyl)phenyl]-4-(hydroxymethyl)azetidine-2-carbonitrile is CCS(=O)(=O)N1[C@H](CO)[C@H](c2ccc(-c3cccc(F)c3)cc2)[C@@H]1C#N.
What is the InChIKey of (2R,3R,4S)-1-ethylsulfonyl-3-[4-(3-fluorophenyl)phenyl]-4-(hydroxymethyl)azetidine-2-carbonitrile?
The InChIKey is FWARPLPHHGVTHJ-IPMKNSEASA-N. The full InChI is InChI=1S/C19H19FN2O3S/c1-2-26(24,25)22-17(11-21)19(18(22)12-23)14-8-6-13(7-9-14)15-4-3-5-16(20)10-15/h3-10,17-19,23H,2,12H2,1H3/t17-,18+,19+/m0/s1.
What are the key properties of (2R,3R,4S)-1-ethylsulfonyl-3-[4-(3-fluorophenyl)phenyl]-4-(hydroxymethyl)azetidine-2-carbonitrile?
(2R,3R,4S)-1-ethylsulfonyl-3-[4-(3-fluorophenyl)phenyl]-4-(hydroxymethyl)azetidine-2-carbonitrile has a molecular weight of 374.44 g/mol, XLogP of 2.49, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S)-1-ethylsulfonyl-3-[4-(3-fluorophenyl)phenyl]-4-(hydroxymethyl)azetidine-2-carbonitrile is sourced from PubChem (CID 54650036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).