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

C18H18N2O3S — CID 54649973

IUPAC(2R,3R,4S)-1-benzylsulfonyl-4-(hydroxymethyl)-3-phenylazetidine-2-carbonitrile
SMILESN#C[C@H]1[C@@H](c2ccccc2)[C@@H](CO)N1S(=O)(=O)Cc1ccccc1
InChIInChI=1S/C18H18N2O3S/c19-11-16-18(15-9-5-2-6-10-15)17(12-21)20(16)24(22,23)13-14-7-3-1-4-8-14/h1-10,16-18,21H,12-13H2/t16-,17+,18+/m0/s1
InChIKeySEDZELNMUHOWSZ-RCCFBDPRSA-N
MW342.42 g/mol
LogP1.87
Rot. Bonds5

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

(2R,3R,4S)-1-benzylsulfonyl-4-(hydroxymethyl)-3-phenylazetidine-2-carbonitrile (PubChem CID 54649973) has the molecular formula C18H18N2O3S and a molecular weight of 342.42 g/mol. Its IUPAC name is (2R,3R,4S)-1-benzylsulfonyl-4-(hydroxymethyl)-3-phenylazetidine-2-carbonitrile.

Molecular Properties

Compound Name(2R,3R,4S)-1-benzylsulfonyl-4-(hydroxymethyl)-3-phenylazetidine-2-carbonitrile
PubChem CID54649973
Molecular FormulaC18H18N2O3S
Molecular Weight342.42 g/mol
Exact Mass342.10
IUPAC Name(2R,3R,4S)-1-benzylsulfonyl-4-(hydroxymethyl)-3-phenylazetidine-2-carbonitrile
SMILESN#C[C@H]1[C@@H](c2ccccc2)[C@@H](CO)N1S(=O)(=O)Cc1ccccc1
InChIInChI=1S/C18H18N2O3S/c19-11-16-18(15-9-5-2-6-10-15)17(12-21)20(16)24(22,23)13-14-7-3-1-4-8-14/h1-10,16-18,21H,12-13H2/t16-,17+,18+/m0/s1
InChIKeySEDZELNMUHOWSZ-RCCFBDPRSA-N
XLogP1.87
TPSA81.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 51.87
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-phenylazetidine-2-carbonitrile?
The IUPAC name of (2R,3R,4S)-1-benzylsulfonyl-4-(hydroxymethyl)-3-phenylazetidine-2-carbonitrile (CID 54649973) is (2R,3R,4S)-1-benzylsulfonyl-4-(hydroxymethyl)-3-phenylazetidine-2-carbonitrile.
What is the SMILES notation for (2R,3R,4S)-1-benzylsulfonyl-4-(hydroxymethyl)-3-phenylazetidine-2-carbonitrile?
The canonical SMILES for (2R,3R,4S)-1-benzylsulfonyl-4-(hydroxymethyl)-3-phenylazetidine-2-carbonitrile is N#C[C@H]1[C@@H](c2ccccc2)[C@@H](CO)N1S(=O)(=O)Cc1ccccc1.
What is the InChIKey of (2R,3R,4S)-1-benzylsulfonyl-4-(hydroxymethyl)-3-phenylazetidine-2-carbonitrile?
The InChIKey is SEDZELNMUHOWSZ-RCCFBDPRSA-N. The full InChI is InChI=1S/C18H18N2O3S/c19-11-16-18(15-9-5-2-6-10-15)17(12-21)20(16)24(22,23)13-14-7-3-1-4-8-14/h1-10,16-18,21H,12-13H2/t16-,17+,18+/m0/s1.
What are the key properties of (2R,3R,4S)-1-benzylsulfonyl-4-(hydroxymethyl)-3-phenylazetidine-2-carbonitrile?
(2R,3R,4S)-1-benzylsulfonyl-4-(hydroxymethyl)-3-phenylazetidine-2-carbonitrile has a molecular weight of 342.42 g/mol, XLogP of 1.87, 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-benzylsulfonyl-4-(hydroxymethyl)-3-phenylazetidine-2-carbonitrile is sourced from PubChem (CID 54649973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).