(2S,3R,4S)-1-(3-fluorophenyl)sulfonyl-4-(hydroxymethyl)-3-[4-[(E)-prop-1-enyl]phenyl]azetidine-2-carbonitrile

C20H19FN2O3S — CID 54649910

IUPAC(2S,3R,4S)-1-(3-fluorophenyl)sulfonyl-4-(hydroxymethyl)-3-[4-[(E)-prop-1-enyl]phenyl]azetidine-2-carbonitrile
SMILESC/C=C/c1ccc([C@@H]2[C@@H](C#N)N(S(=O)(=O)c3cccc(F)c3)[C@@H]2CO)cc1
InChIInChI=1S/C20H19FN2O3S/c1-2-4-14-7-9-15(10-8-14)20-18(12-22)23(19(20)13-24)27(25,26)17-6-3-5-16(21)11-17/h2-11,18-20,24H,13H2,1H3/b4-2+/t18-,19-,20-/m1/s1
InChIKeyCRECGCTYSBAAAJ-GVJSHHSGSA-N
MW386.45 g/mol
LogP2.90
Rot. Bonds5

About (2S,3R,4S)-1-(3-fluorophenyl)sulfonyl-4-(hydroxymethyl)-3-[4-[(E)-prop-1-enyl]phenyl]azetidine-2-carbonitrile

(2S,3R,4S)-1-(3-fluorophenyl)sulfonyl-4-(hydroxymethyl)-3-[4-[(E)-prop-1-enyl]phenyl]azetidine-2-carbonitrile (PubChem CID 54649910) has the molecular formula C20H19FN2O3S and a molecular weight of 386.45 g/mol. Its IUPAC name is (2S,3R,4S)-1-(3-fluorophenyl)sulfonyl-4-(hydroxymethyl)-3-[4-[(E)-prop-1-enyl]phenyl]azetidine-2-carbonitrile.

Molecular Properties

Compound Name(2S,3R,4S)-1-(3-fluorophenyl)sulfonyl-4-(hydroxymethyl)-3-[4-[(E)-prop-1-enyl]phenyl]azetidine-2-carbonitrile
PubChem CID54649910
Molecular FormulaC20H19FN2O3S
Molecular Weight386.45 g/mol
Exact Mass386.11
IUPAC Name(2S,3R,4S)-1-(3-fluorophenyl)sulfonyl-4-(hydroxymethyl)-3-[4-[(E)-prop-1-enyl]phenyl]azetidine-2-carbonitrile
SMILESC/C=C/c1ccc([C@@H]2[C@@H](C#N)N(S(=O)(=O)c3cccc(F)c3)[C@@H]2CO)cc1
InChIInChI=1S/C20H19FN2O3S/c1-2-4-14-7-9-15(10-8-14)20-18(12-22)23(19(20)13-24)27(25,26)17-6-3-5-16(21)11-17/h2-11,18-20,24H,13H2,1H3/b4-2+/t18-,19-,20-/m1/s1
InChIKeyCRECGCTYSBAAAJ-GVJSHHSGSA-N
XLogP2.90
TPSA81.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.45
LogP ≤ 52.90
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-(3-fluorophenyl)sulfonyl-4-(hydroxymethyl)-3-[4-[(E)-prop-1-enyl]phenyl]azetidine-2-carbonitrile?
The IUPAC name of (2S,3R,4S)-1-(3-fluorophenyl)sulfonyl-4-(hydroxymethyl)-3-[4-[(E)-prop-1-enyl]phenyl]azetidine-2-carbonitrile (CID 54649910) is (2S,3R,4S)-1-(3-fluorophenyl)sulfonyl-4-(hydroxymethyl)-3-[4-[(E)-prop-1-enyl]phenyl]azetidine-2-carbonitrile.
What is the SMILES notation for (2S,3R,4S)-1-(3-fluorophenyl)sulfonyl-4-(hydroxymethyl)-3-[4-[(E)-prop-1-enyl]phenyl]azetidine-2-carbonitrile?
The canonical SMILES for (2S,3R,4S)-1-(3-fluorophenyl)sulfonyl-4-(hydroxymethyl)-3-[4-[(E)-prop-1-enyl]phenyl]azetidine-2-carbonitrile is C/C=C/c1ccc([C@@H]2[C@@H](C#N)N(S(=O)(=O)c3cccc(F)c3)[C@@H]2CO)cc1.
What is the InChIKey of (2S,3R,4S)-1-(3-fluorophenyl)sulfonyl-4-(hydroxymethyl)-3-[4-[(E)-prop-1-enyl]phenyl]azetidine-2-carbonitrile?
The InChIKey is CRECGCTYSBAAAJ-GVJSHHSGSA-N. The full InChI is InChI=1S/C20H19FN2O3S/c1-2-4-14-7-9-15(10-8-14)20-18(12-22)23(19(20)13-24)27(25,26)17-6-3-5-16(21)11-17/h2-11,18-20,24H,13H2,1H3/b4-2+/t18-,19-,20-/m1/s1.
What are the key properties of (2S,3R,4S)-1-(3-fluorophenyl)sulfonyl-4-(hydroxymethyl)-3-[4-[(E)-prop-1-enyl]phenyl]azetidine-2-carbonitrile?
(2S,3R,4S)-1-(3-fluorophenyl)sulfonyl-4-(hydroxymethyl)-3-[4-[(E)-prop-1-enyl]phenyl]azetidine-2-carbonitrile has a molecular weight of 386.45 g/mol, XLogP of 2.90, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S)-1-(3-fluorophenyl)sulfonyl-4-(hydroxymethyl)-3-[4-[(E)-prop-1-enyl]phenyl]azetidine-2-carbonitrile is sourced from PubChem (CID 54649910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).