(2R,3R,4S)-1-(3-fluorophenyl)sulfonyl-4-(hydroxymethyl)-3-(4-prop-1-enylphenyl)azetidine-2-carbonitrile

C20H19FN2O3S — CID 139032039

IUPAC(2R,3R,4S)-1-(3-fluorophenyl)sulfonyl-4-(hydroxymethyl)-3-(4-prop-1-enylphenyl)azetidine-2-carbonitrile
SMILESCC=Cc1ccc([C@H]2[C@@H](CO)N(S(=O)(=O)c3cccc(F)c3)[C@H]2C#N)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/t18-,19+,20+/m0/s1
InChIKeyCRECGCTYSBAAAJ-XUVXKRRUSA-N
MW386.45 g/mol
LogP2.90
Rot. Bonds5

About (2R,3R,4S)-1-(3-fluorophenyl)sulfonyl-4-(hydroxymethyl)-3-(4-prop-1-enylphenyl)azetidine-2-carbonitrile

(2R,3R,4S)-1-(3-fluorophenyl)sulfonyl-4-(hydroxymethyl)-3-(4-prop-1-enylphenyl)azetidine-2-carbonitrile (PubChem CID 139032039) has the molecular formula C20H19FN2O3S and a molecular weight of 386.45 g/mol. Its IUPAC name is (2R,3R,4S)-1-(3-fluorophenyl)sulfonyl-4-(hydroxymethyl)-3-(4-prop-1-enylphenyl)azetidine-2-carbonitrile.

Molecular Properties

Compound Name(2R,3R,4S)-1-(3-fluorophenyl)sulfonyl-4-(hydroxymethyl)-3-(4-prop-1-enylphenyl)azetidine-2-carbonitrile
PubChem CID139032039
Molecular FormulaC20H19FN2O3S
Molecular Weight386.45 g/mol
Exact Mass386.11
IUPAC Name(2R,3R,4S)-1-(3-fluorophenyl)sulfonyl-4-(hydroxymethyl)-3-(4-prop-1-enylphenyl)azetidine-2-carbonitrile
SMILESCC=Cc1ccc([C@H]2[C@@H](CO)N(S(=O)(=O)c3cccc(F)c3)[C@H]2C#N)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/t18-,19+,20+/m0/s1
InChIKeyCRECGCTYSBAAAJ-XUVXKRRUSA-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

Analyze (2R,3R,4S)-1-(3-fluorophenyl)sulfonyl-4-(hydroxymethyl)-3-(4-prop-1-enylphenyl)azetidine-2-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S)-1-(3-fluorophenyl)sulfonyl-4-(hydroxymethyl)-3-(4-prop-1-enylphenyl)azetidine-2-carbonitrile?
The IUPAC name of (2R,3R,4S)-1-(3-fluorophenyl)sulfonyl-4-(hydroxymethyl)-3-(4-prop-1-enylphenyl)azetidine-2-carbonitrile (CID 139032039) is (2R,3R,4S)-1-(3-fluorophenyl)sulfonyl-4-(hydroxymethyl)-3-(4-prop-1-enylphenyl)azetidine-2-carbonitrile.
What is the SMILES notation for (2R,3R,4S)-1-(3-fluorophenyl)sulfonyl-4-(hydroxymethyl)-3-(4-prop-1-enylphenyl)azetidine-2-carbonitrile?
The canonical SMILES for (2R,3R,4S)-1-(3-fluorophenyl)sulfonyl-4-(hydroxymethyl)-3-(4-prop-1-enylphenyl)azetidine-2-carbonitrile is CC=Cc1ccc([C@H]2[C@@H](CO)N(S(=O)(=O)c3cccc(F)c3)[C@H]2C#N)cc1.
What is the InChIKey of (2R,3R,4S)-1-(3-fluorophenyl)sulfonyl-4-(hydroxymethyl)-3-(4-prop-1-enylphenyl)azetidine-2-carbonitrile?
The InChIKey is CRECGCTYSBAAAJ-XUVXKRRUSA-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/t18-,19+,20+/m0/s1.
What are the key properties of (2R,3R,4S)-1-(3-fluorophenyl)sulfonyl-4-(hydroxymethyl)-3-(4-prop-1-enylphenyl)azetidine-2-carbonitrile?
(2R,3R,4S)-1-(3-fluorophenyl)sulfonyl-4-(hydroxymethyl)-3-(4-prop-1-enylphenyl)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 (2R,3R,4S)-1-(3-fluorophenyl)sulfonyl-4-(hydroxymethyl)-3-(4-prop-1-enylphenyl)azetidine-2-carbonitrile is sourced from PubChem (CID 139032039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).