(E)-N-[(2S,3R)-2-methyl-4-oxooxetan-3-yl]-2-phenylethenesulfonamide

C12H13NO4S — CID 6476789

IUPAC(E)-N-[(2S,3R)-2-methyl-4-oxooxetan-3-yl]-2-phenylethenesulfonamide
SMILESC[C@@H]1OC(=O)[C@@H]1NS(=O)(=O)/C=C/c1ccccc1
InChIInChI=1S/C12H13NO4S/c1-9-11(12(14)17-9)13-18(15,16)8-7-10-5-3-2-4-6-10/h2-9,11,13H,1H3/b8-7+/t9-,11+/m0/s1
InChIKeyBGLIPSBQFBTQLZ-PRXIFDQHSA-N
MW267.31 g/mol
LogP0.89
Rot. Bonds4

About (E)-N-[(2S,3R)-2-methyl-4-oxooxetan-3-yl]-2-phenylethenesulfonamide

(E)-N-[(2S,3R)-2-methyl-4-oxooxetan-3-yl]-2-phenylethenesulfonamide (PubChem CID 6476789) has the molecular formula C12H13NO4S and a molecular weight of 267.31 g/mol. Its IUPAC name is (E)-N-[(2S,3R)-2-methyl-4-oxooxetan-3-yl]-2-phenylethenesulfonamide.

Molecular Properties

Compound Name(E)-N-[(2S,3R)-2-methyl-4-oxooxetan-3-yl]-2-phenylethenesulfonamide
PubChem CID6476789
Molecular FormulaC12H13NO4S
Molecular Weight267.31 g/mol
Exact Mass267.06
IUPAC Name(E)-N-[(2S,3R)-2-methyl-4-oxooxetan-3-yl]-2-phenylethenesulfonamide
SMILESC[C@@H]1OC(=O)[C@@H]1NS(=O)(=O)/C=C/c1ccccc1
InChIInChI=1S/C12H13NO4S/c1-9-11(12(14)17-9)13-18(15,16)8-7-10-5-3-2-4-6-10/h2-9,11,13H,1H3/b8-7+/t9-,11+/m0/s1
InChIKeyBGLIPSBQFBTQLZ-PRXIFDQHSA-N
XLogP0.89
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.31
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'four_member_lactones', 'substructure': 'N/A'}

Analyze (E)-N-[(2S,3R)-2-methyl-4-oxooxetan-3-yl]-2-phenylethenesulfonamide with MolForge

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Related Compounds

(E)-N-methyl-2-phenylethenesulfonamide
CID 2427246
(Z)-N-cyclohexyl-2-phenylethenesulfonamide
CID 2458985
N-(azetidin-3-yl)-2-phenylethenesulfonamide
CID 77114365
(E)-N-ethyl-2-phenylethenesulfonamide
CID 43212835
(E)-2-phenyl-N-propan-2-ylethenesulfonamide
CID 23548846
N'-[(E)-2-phenylethenyl]sulfonylpropane-2-sulfonohydrazide
CID 167832614
(E)-N-(3-methylbutan-2-yl)-2-phenylethenesulfonamide
CID 51169033
N-[(2S)-1-hydroxypropan-2-yl]-2-phenylethenesulfonamide
CID 71873114
4-methyl-N'-[(E)-2-phenylethenyl]sulfonylbenzenesulfonohydrazide
CID 8500656
methyl N-[(E)-2-phenylethenyl]sulfonylcarbamate
CID 139258056
(E)-N-[4-(methanesulfonamido)phenyl]-2-phenylethenesulfonamide
CID 31073494
(E)-N-(1-hydroxybutan-2-yl)-2-phenylethenesulfonamide
CID 43501665

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(2S,3R)-2-methyl-4-oxooxetan-3-yl]-2-phenylethenesulfonamide?
The IUPAC name of (E)-N-[(2S,3R)-2-methyl-4-oxooxetan-3-yl]-2-phenylethenesulfonamide (CID 6476789) is (E)-N-[(2S,3R)-2-methyl-4-oxooxetan-3-yl]-2-phenylethenesulfonamide.
What is the SMILES notation for (E)-N-[(2S,3R)-2-methyl-4-oxooxetan-3-yl]-2-phenylethenesulfonamide?
The canonical SMILES for (E)-N-[(2S,3R)-2-methyl-4-oxooxetan-3-yl]-2-phenylethenesulfonamide is C[C@@H]1OC(=O)[C@@H]1NS(=O)(=O)/C=C/c1ccccc1.
What is the InChIKey of (E)-N-[(2S,3R)-2-methyl-4-oxooxetan-3-yl]-2-phenylethenesulfonamide?
The InChIKey is BGLIPSBQFBTQLZ-PRXIFDQHSA-N. The full InChI is InChI=1S/C12H13NO4S/c1-9-11(12(14)17-9)13-18(15,16)8-7-10-5-3-2-4-6-10/h2-9,11,13H,1H3/b8-7+/t9-,11+/m0/s1.
What are the key properties of (E)-N-[(2S,3R)-2-methyl-4-oxooxetan-3-yl]-2-phenylethenesulfonamide?
(E)-N-[(2S,3R)-2-methyl-4-oxooxetan-3-yl]-2-phenylethenesulfonamide has a molecular weight of 267.31 g/mol, XLogP of 0.89, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(2S,3R)-2-methyl-4-oxooxetan-3-yl]-2-phenylethenesulfonamide is sourced from PubChem (CID 6476789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).