3-(benzenesulfinyl)-2-hydroxy-N-(4-isocyano-3-methylphenyl)-2-methylpropanamide

C18H18N2O3S — CID 163515768

IUPAC3-(benzenesulfinyl)-2-hydroxy-N-(4-isocyano-3-methylphenyl)-2-methylpropanamide
SMILES[C-]#[N+]c1ccc(NC(=O)C(C)(O)CS(=O)c2ccccc2)cc1C
InChIInChI=1S/C18H18N2O3S/c1-13-11-14(9-10-16(13)19-3)20-17(21)18(2,22)12-24(23)15-7-5-4-6-8-15/h4-11,22H,12H2,1-2H3,(H,20,21)
InChIKeyDGPDKGYGWHUEHR-UHFFFAOYSA-N
MW342.42 g/mol
LogP3.04
Rot. Bonds5

About 3-(benzenesulfinyl)-2-hydroxy-N-(4-isocyano-3-methylphenyl)-2-methylpropanamide

3-(benzenesulfinyl)-2-hydroxy-N-(4-isocyano-3-methylphenyl)-2-methylpropanamide (PubChem CID 163515768) has the molecular formula C18H18N2O3S and a molecular weight of 342.42 g/mol. Its IUPAC name is 3-(benzenesulfinyl)-2-hydroxy-N-(4-isocyano-3-methylphenyl)-2-methylpropanamide.

Molecular Properties

Compound Name3-(benzenesulfinyl)-2-hydroxy-N-(4-isocyano-3-methylphenyl)-2-methylpropanamide
PubChem CID163515768
Molecular FormulaC18H18N2O3S
Molecular Weight342.42 g/mol
Exact Mass342.10
IUPAC Name3-(benzenesulfinyl)-2-hydroxy-N-(4-isocyano-3-methylphenyl)-2-methylpropanamide
SMILES[C-]#[N+]c1ccc(NC(=O)C(C)(O)CS(=O)c2ccccc2)cc1C
InChIInChI=1S/C18H18N2O3S/c1-13-11-14(9-10-16(13)19-3)20-17(21)18(2,22)12-24(23)15-7-5-4-6-8-15/h4-11,22H,12H2,1-2H3,(H,20,21)
InChIKeyDGPDKGYGWHUEHR-UHFFFAOYSA-N
XLogP3.04
TPSA70.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-hydroxy-N-(4-isocyano-3-methylphenyl)-2-methyl-3-phenoxypropanamide
CID 157266383
(2R)-N-(4-chlorophenyl)-3-[(S)-(4-chlorophenyl)sulfinyl]-2-hydroxy-2-methylpropanamide
CID 40512925
(2R)-3-bromo-2-hydroxy-N-(4-isocyano-3-methylphenyl)-2-methylpropanamide;(2R)-3-bromo-2-hydroxy-2-methylpropanoic acid;bis((2R)-3-bromo-2-hydroxy-2-methylpropanoyl chloride);4-isocyano-3-methylaniline
CID 162172591
7-[4-[(2S)-2-hydroxy-3-(4-isocyano-3-methylanilino)-2-methyl-3-oxopropyl]sulfonylphenyl]heptanoic acid
CID 159422757
(2S)-3-(5,6-difluoro-3H-indol-2-yl)-2-hydroxy-N-(4-isocyano-3-methylphenyl)-2-methylpropanamide
CID 158224368
(2S)-N-(3-chloro-4-isocyanophenyl)-2-hydroxy-2-methylbutanamide;methane
CID 160756711
(2E)-2-tert-butylsulfinylimino-N-(4-isocyano-3-methylphenyl)propanamide
CID 58510311
(2R)-3-bromo-2-hydroxy-2-methyl-N-[4-(113C)methylidyne(15N)azaniumyl-3-(trifluoromethyl)phenyl]propanamide
CID 59140696
(2S)-N-(3-chloro-4-isocyanophenyl)-2-hydroxy-2-methyl-3-(4-methylphenoxy)propanamide;tris((2S)-2-hydroxy-N-(4-isocyano-3-methylphenyl)-2-methyl-3-(4-methylphenoxy)propanamide);(2S)-2-hydroxy-2-methyl-N-(3-methyl-4-nitrophenyl)-3-(4-methylphenoxy)propanamide
CID 158001861
(2R)-4-(4-fluorophenyl)-N-(4-isocyano-3-methylphenyl)-2-methyl-2-(methylamino)butanamide
CID 58510271
(2S)-N-(3-chloro-4-(113C)methylidyne(15N)azaniumylphenyl)-2-hydroxy-2-methyl-3-(4-methylphenoxy)propanamide
CID 59140709
dipotassium;(2R)-3-bromo-2-hydroxy-N-(4-isocyano-3-methylphenyl)-2-methylpropanamide;4-fluorophenol;(2S)-3-(4-fluorophenoxy)-2-hydroxy-N-(4-isocyano-3-methylphenyl)-2-methylpropanamide;hydride;oxido formate
CID 159898600

Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfinyl)-2-hydroxy-N-(4-isocyano-3-methylphenyl)-2-methylpropanamide?
The IUPAC name of 3-(benzenesulfinyl)-2-hydroxy-N-(4-isocyano-3-methylphenyl)-2-methylpropanamide (CID 163515768) is 3-(benzenesulfinyl)-2-hydroxy-N-(4-isocyano-3-methylphenyl)-2-methylpropanamide.
What is the SMILES notation for 3-(benzenesulfinyl)-2-hydroxy-N-(4-isocyano-3-methylphenyl)-2-methylpropanamide?
The canonical SMILES for 3-(benzenesulfinyl)-2-hydroxy-N-(4-isocyano-3-methylphenyl)-2-methylpropanamide is [C-]#[N+]c1ccc(NC(=O)C(C)(O)CS(=O)c2ccccc2)cc1C.
What is the InChIKey of 3-(benzenesulfinyl)-2-hydroxy-N-(4-isocyano-3-methylphenyl)-2-methylpropanamide?
The InChIKey is DGPDKGYGWHUEHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O3S/c1-13-11-14(9-10-16(13)19-3)20-17(21)18(2,22)12-24(23)15-7-5-4-6-8-15/h4-11,22H,12H2,1-2H3,(H,20,21).
What are the key properties of 3-(benzenesulfinyl)-2-hydroxy-N-(4-isocyano-3-methylphenyl)-2-methylpropanamide?
3-(benzenesulfinyl)-2-hydroxy-N-(4-isocyano-3-methylphenyl)-2-methylpropanamide has a molecular weight of 342.42 g/mol, XLogP of 3.04, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfinyl)-2-hydroxy-N-(4-isocyano-3-methylphenyl)-2-methylpropanamide is sourced from PubChem (CID 163515768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).