(2S,3S,4S)-1-(benzenesulfonyl)-3-[4-(cyclohexen-1-yl)phenyl]-4-(hydroxymethyl)azetidine-2-carbonitrile

C23H24N2O3S — CID 54650007

IUPAC(2S,3S,4S)-1-(benzenesulfonyl)-3-[4-(cyclohexen-1-yl)phenyl]-4-(hydroxymethyl)azetidine-2-carbonitrile
SMILESN#C[C@@H]1[C@H](c2ccc(C3=CCCCC3)cc2)[C@@H](CO)N1S(=O)(=O)c1ccccc1
InChIInChI=1S/C23H24N2O3S/c24-15-21-23(19-13-11-18(12-14-19)17-7-3-1-4-8-17)22(16-26)25(21)29(27,28)20-9-5-2-6-10-20/h2,5-7,9-14,21-23,26H,1,3-4,8,16H2/t21-,22-,23+/m1/s1
InChIKeyPOAXSVANNSAIAV-ZLNRFVROSA-N
MW408.52 g/mol
LogP3.69
Rot. Bonds5

About (2S,3S,4S)-1-(benzenesulfonyl)-3-[4-(cyclohexen-1-yl)phenyl]-4-(hydroxymethyl)azetidine-2-carbonitrile

(2S,3S,4S)-1-(benzenesulfonyl)-3-[4-(cyclohexen-1-yl)phenyl]-4-(hydroxymethyl)azetidine-2-carbonitrile (PubChem CID 54650007) has the molecular formula C23H24N2O3S and a molecular weight of 408.52 g/mol. Its IUPAC name is (2S,3S,4S)-1-(benzenesulfonyl)-3-[4-(cyclohexen-1-yl)phenyl]-4-(hydroxymethyl)azetidine-2-carbonitrile.

Molecular Properties

Compound Name(2S,3S,4S)-1-(benzenesulfonyl)-3-[4-(cyclohexen-1-yl)phenyl]-4-(hydroxymethyl)azetidine-2-carbonitrile
PubChem CID54650007
Molecular FormulaC23H24N2O3S
Molecular Weight408.52 g/mol
Exact Mass408.15
IUPAC Name(2S,3S,4S)-1-(benzenesulfonyl)-3-[4-(cyclohexen-1-yl)phenyl]-4-(hydroxymethyl)azetidine-2-carbonitrile
SMILESN#C[C@@H]1[C@H](c2ccc(C3=CCCCC3)cc2)[C@@H](CO)N1S(=O)(=O)c1ccccc1
InChIInChI=1S/C23H24N2O3S/c24-15-21-23(19-13-11-18(12-14-19)17-7-3-1-4-8-17)22(16-26)25(21)29(27,28)20-9-5-2-6-10-20/h2,5-7,9-14,21-23,26H,1,3-4,8,16H2/t21-,22-,23+/m1/s1
InChIKeyPOAXSVANNSAIAV-ZLNRFVROSA-N
XLogP3.69
TPSA81.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.52
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S)-1-(benzenesulfonyl)-3-[4-(cyclohexen-1-yl)phenyl]-4-(hydroxymethyl)azetidine-2-carbonitrile?
The IUPAC name of (2S,3S,4S)-1-(benzenesulfonyl)-3-[4-(cyclohexen-1-yl)phenyl]-4-(hydroxymethyl)azetidine-2-carbonitrile (CID 54650007) is (2S,3S,4S)-1-(benzenesulfonyl)-3-[4-(cyclohexen-1-yl)phenyl]-4-(hydroxymethyl)azetidine-2-carbonitrile.
What is the SMILES notation for (2S,3S,4S)-1-(benzenesulfonyl)-3-[4-(cyclohexen-1-yl)phenyl]-4-(hydroxymethyl)azetidine-2-carbonitrile?
The canonical SMILES for (2S,3S,4S)-1-(benzenesulfonyl)-3-[4-(cyclohexen-1-yl)phenyl]-4-(hydroxymethyl)azetidine-2-carbonitrile is N#C[C@@H]1[C@H](c2ccc(C3=CCCCC3)cc2)[C@@H](CO)N1S(=O)(=O)c1ccccc1.
What is the InChIKey of (2S,3S,4S)-1-(benzenesulfonyl)-3-[4-(cyclohexen-1-yl)phenyl]-4-(hydroxymethyl)azetidine-2-carbonitrile?
The InChIKey is POAXSVANNSAIAV-ZLNRFVROSA-N. The full InChI is InChI=1S/C23H24N2O3S/c24-15-21-23(19-13-11-18(12-14-19)17-7-3-1-4-8-17)22(16-26)25(21)29(27,28)20-9-5-2-6-10-20/h2,5-7,9-14,21-23,26H,1,3-4,8,16H2/t21-,22-,23+/m1/s1.
What are the key properties of (2S,3S,4S)-1-(benzenesulfonyl)-3-[4-(cyclohexen-1-yl)phenyl]-4-(hydroxymethyl)azetidine-2-carbonitrile?
(2S,3S,4S)-1-(benzenesulfonyl)-3-[4-(cyclohexen-1-yl)phenyl]-4-(hydroxymethyl)azetidine-2-carbonitrile has a molecular weight of 408.52 g/mol, XLogP of 3.69, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S)-1-(benzenesulfonyl)-3-[4-(cyclohexen-1-yl)phenyl]-4-(hydroxymethyl)azetidine-2-carbonitrile is sourced from PubChem (CID 54650007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).