(2R,3R,4S)-1-benzylsulfonyl-4-(hydroxymethyl)-3-(4-phenylphenyl)azetidine-2-carbonitrile

C24H22N2O3S — CID 54650815

IUPAC(2R,3R,4S)-1-benzylsulfonyl-4-(hydroxymethyl)-3-(4-phenylphenyl)azetidine-2-carbonitrile
SMILESN#C[C@H]1[C@@H](c2ccc(-c3ccccc3)cc2)[C@@H](CO)N1S(=O)(=O)Cc1ccccc1
InChIInChI=1S/C24H22N2O3S/c25-15-22-24(21-13-11-20(12-14-21)19-9-5-2-6-10-19)23(16-27)26(22)30(28,29)17-18-7-3-1-4-8-18/h1-14,22-24,27H,16-17H2/t22-,23+,24+/m0/s1
InChIKeyGNDJBAQTUOLIEA-RBZQAINGSA-N
MW418.52 g/mol
LogP3.54
Rot. Bonds6

About (2R,3R,4S)-1-benzylsulfonyl-4-(hydroxymethyl)-3-(4-phenylphenyl)azetidine-2-carbonitrile

(2R,3R,4S)-1-benzylsulfonyl-4-(hydroxymethyl)-3-(4-phenylphenyl)azetidine-2-carbonitrile (PubChem CID 54650815) has the molecular formula C24H22N2O3S and a molecular weight of 418.52 g/mol. Its IUPAC name is (2R,3R,4S)-1-benzylsulfonyl-4-(hydroxymethyl)-3-(4-phenylphenyl)azetidine-2-carbonitrile.

Molecular Properties

Compound Name(2R,3R,4S)-1-benzylsulfonyl-4-(hydroxymethyl)-3-(4-phenylphenyl)azetidine-2-carbonitrile
PubChem CID54650815
Molecular FormulaC24H22N2O3S
Molecular Weight418.52 g/mol
Exact Mass418.14
IUPAC Name(2R,3R,4S)-1-benzylsulfonyl-4-(hydroxymethyl)-3-(4-phenylphenyl)azetidine-2-carbonitrile
SMILESN#C[C@H]1[C@@H](c2ccc(-c3ccccc3)cc2)[C@@H](CO)N1S(=O)(=O)Cc1ccccc1
InChIInChI=1S/C24H22N2O3S/c25-15-22-24(21-13-11-20(12-14-21)19-9-5-2-6-10-19)23(16-27)26(22)30(28,29)17-18-7-3-1-4-8-18/h1-14,22-24,27H,16-17H2/t22-,23+,24+/m0/s1
InChIKeyGNDJBAQTUOLIEA-RBZQAINGSA-N
XLogP3.54
TPSA81.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.52
LogP ≤ 53.54
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-benzylsulfonyl-4-(hydroxymethyl)-3-(4-phenylphenyl)azetidine-2-carbonitrile?
The IUPAC name of (2R,3R,4S)-1-benzylsulfonyl-4-(hydroxymethyl)-3-(4-phenylphenyl)azetidine-2-carbonitrile (CID 54650815) is (2R,3R,4S)-1-benzylsulfonyl-4-(hydroxymethyl)-3-(4-phenylphenyl)azetidine-2-carbonitrile.
What is the SMILES notation for (2R,3R,4S)-1-benzylsulfonyl-4-(hydroxymethyl)-3-(4-phenylphenyl)azetidine-2-carbonitrile?
The canonical SMILES for (2R,3R,4S)-1-benzylsulfonyl-4-(hydroxymethyl)-3-(4-phenylphenyl)azetidine-2-carbonitrile is N#C[C@H]1[C@@H](c2ccc(-c3ccccc3)cc2)[C@@H](CO)N1S(=O)(=O)Cc1ccccc1.
What is the InChIKey of (2R,3R,4S)-1-benzylsulfonyl-4-(hydroxymethyl)-3-(4-phenylphenyl)azetidine-2-carbonitrile?
The InChIKey is GNDJBAQTUOLIEA-RBZQAINGSA-N. The full InChI is InChI=1S/C24H22N2O3S/c25-15-22-24(21-13-11-20(12-14-21)19-9-5-2-6-10-19)23(16-27)26(22)30(28,29)17-18-7-3-1-4-8-18/h1-14,22-24,27H,16-17H2/t22-,23+,24+/m0/s1.
What are the key properties of (2R,3R,4S)-1-benzylsulfonyl-4-(hydroxymethyl)-3-(4-phenylphenyl)azetidine-2-carbonitrile?
(2R,3R,4S)-1-benzylsulfonyl-4-(hydroxymethyl)-3-(4-phenylphenyl)azetidine-2-carbonitrile has a molecular weight of 418.52 g/mol, XLogP of 3.54, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S)-1-benzylsulfonyl-4-(hydroxymethyl)-3-(4-phenylphenyl)azetidine-2-carbonitrile is sourced from PubChem (CID 54650815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).