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

C24H21FN2O3S — CID 54650659

IUPAC(2S,3R,4S)-1-benzylsulfonyl-3-[4-(4-fluorophenyl)phenyl]-4-(hydroxymethyl)azetidine-2-carbonitrile
SMILESN#C[C@@H]1[C@@H](c2ccc(-c3ccc(F)cc3)cc2)[C@@H](CO)N1S(=O)(=O)Cc1ccccc1
InChIInChI=1S/C24H21FN2O3S/c25-21-12-10-19(11-13-21)18-6-8-20(9-7-18)24-22(14-26)27(23(24)15-28)31(29,30)16-17-4-2-1-3-5-17/h1-13,22-24,28H,15-16H2/t22-,23-,24-/m1/s1
InChIKeyMHWKJKVNSWVGFB-WXFUMESZSA-N
MW436.51 g/mol
LogP3.67
Rot. Bonds6

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

(2S,3R,4S)-1-benzylsulfonyl-3-[4-(4-fluorophenyl)phenyl]-4-(hydroxymethyl)azetidine-2-carbonitrile (PubChem CID 54650659) has the molecular formula C24H21FN2O3S and a molecular weight of 436.51 g/mol. Its IUPAC name is (2S,3R,4S)-1-benzylsulfonyl-3-[4-(4-fluorophenyl)phenyl]-4-(hydroxymethyl)azetidine-2-carbonitrile.

Molecular Properties

Compound Name(2S,3R,4S)-1-benzylsulfonyl-3-[4-(4-fluorophenyl)phenyl]-4-(hydroxymethyl)azetidine-2-carbonitrile
PubChem CID54650659
Molecular FormulaC24H21FN2O3S
Molecular Weight436.51 g/mol
Exact Mass436.13
IUPAC Name(2S,3R,4S)-1-benzylsulfonyl-3-[4-(4-fluorophenyl)phenyl]-4-(hydroxymethyl)azetidine-2-carbonitrile
SMILESN#C[C@@H]1[C@@H](c2ccc(-c3ccc(F)cc3)cc2)[C@@H](CO)N1S(=O)(=O)Cc1ccccc1
InChIInChI=1S/C24H21FN2O3S/c25-21-12-10-19(11-13-21)18-6-8-20(9-7-18)24-22(14-26)27(23(24)15-28)31(29,30)16-17-4-2-1-3-5-17/h1-13,22-24,28H,15-16H2/t22-,23-,24-/m1/s1
InChIKeyMHWKJKVNSWVGFB-WXFUMESZSA-N
XLogP3.67
TPSA81.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.51
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S)-1-benzylsulfonyl-3-[4-(4-fluorophenyl)phenyl]-4-(hydroxymethyl)azetidine-2-carbonitrile?
The IUPAC name of (2S,3R,4S)-1-benzylsulfonyl-3-[4-(4-fluorophenyl)phenyl]-4-(hydroxymethyl)azetidine-2-carbonitrile (CID 54650659) is (2S,3R,4S)-1-benzylsulfonyl-3-[4-(4-fluorophenyl)phenyl]-4-(hydroxymethyl)azetidine-2-carbonitrile.
What is the SMILES notation for (2S,3R,4S)-1-benzylsulfonyl-3-[4-(4-fluorophenyl)phenyl]-4-(hydroxymethyl)azetidine-2-carbonitrile?
The canonical SMILES for (2S,3R,4S)-1-benzylsulfonyl-3-[4-(4-fluorophenyl)phenyl]-4-(hydroxymethyl)azetidine-2-carbonitrile is N#C[C@@H]1[C@@H](c2ccc(-c3ccc(F)cc3)cc2)[C@@H](CO)N1S(=O)(=O)Cc1ccccc1.
What is the InChIKey of (2S,3R,4S)-1-benzylsulfonyl-3-[4-(4-fluorophenyl)phenyl]-4-(hydroxymethyl)azetidine-2-carbonitrile?
The InChIKey is MHWKJKVNSWVGFB-WXFUMESZSA-N. The full InChI is InChI=1S/C24H21FN2O3S/c25-21-12-10-19(11-13-21)18-6-8-20(9-7-18)24-22(14-26)27(23(24)15-28)31(29,30)16-17-4-2-1-3-5-17/h1-13,22-24,28H,15-16H2/t22-,23-,24-/m1/s1.
What are the key properties of (2S,3R,4S)-1-benzylsulfonyl-3-[4-(4-fluorophenyl)phenyl]-4-(hydroxymethyl)azetidine-2-carbonitrile?
(2S,3R,4S)-1-benzylsulfonyl-3-[4-(4-fluorophenyl)phenyl]-4-(hydroxymethyl)azetidine-2-carbonitrile has a molecular weight of 436.51 g/mol, XLogP of 3.67, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S)-1-benzylsulfonyl-3-[4-(4-fluorophenyl)phenyl]-4-(hydroxymethyl)azetidine-2-carbonitrile is sourced from PubChem (CID 54650659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).