(2R)-2-hydroxy-N-(5-isocyano-4-methyl-2-pyridinyl)-2-methyl-3-(4-methylphenyl)sulfonylpropanamide

C18H19N3O4S — CID 149294243

IUPAC(2R)-2-hydroxy-N-(5-isocyano-4-methyl-2-pyridinyl)-2-methyl-3-(4-methylphenyl)sulfonylpropanamide
SMILES[C-]#[N+]c1cnc(NC(=O)[C@@](C)(O)CS(=O)(=O)c2ccc(C)cc2)cc1C
InChIInChI=1S/C18H19N3O4S/c1-12-5-7-14(8-6-12)26(24,25)11-18(3,23)17(22)21-16-9-13(2)15(19-4)10-20-16/h5-10,23H,11H2,1-3H3,(H,20,21,22)/t18-/m0/s1
InChIKeyXVLRENYHRBOCCY-SFHVURJKSA-N
MW373.43 g/mol
LogP2.41
Rot. Bonds5

About (2R)-2-hydroxy-N-(5-isocyano-4-methyl-2-pyridinyl)-2-methyl-3-(4-methylphenyl)sulfonylpropanamide

(2R)-2-hydroxy-N-(5-isocyano-4-methyl-2-pyridinyl)-2-methyl-3-(4-methylphenyl)sulfonylpropanamide (PubChem CID 149294243) has the molecular formula C18H19N3O4S and a molecular weight of 373.43 g/mol. Its IUPAC name is (2R)-2-hydroxy-N-(5-isocyano-4-methyl-2-pyridinyl)-2-methyl-3-(4-methylphenyl)sulfonylpropanamide.

Molecular Properties

Compound Name(2R)-2-hydroxy-N-(5-isocyano-4-methyl-2-pyridinyl)-2-methyl-3-(4-methylphenyl)sulfonylpropanamide
PubChem CID149294243
Molecular FormulaC18H19N3O4S
Molecular Weight373.43 g/mol
Exact Mass373.11
IUPAC Name(2R)-2-hydroxy-N-(5-isocyano-4-methyl-2-pyridinyl)-2-methyl-3-(4-methylphenyl)sulfonylpropanamide
SMILES[C-]#[N+]c1cnc(NC(=O)[C@@](C)(O)CS(=O)(=O)c2ccc(C)cc2)cc1C
InChIInChI=1S/C18H19N3O4S/c1-12-5-7-14(8-6-12)26(24,25)11-18(3,23)17(22)21-16-9-13(2)15(19-4)10-20-16/h5-10,23H,11H2,1-3H3,(H,20,21,22)/t18-/m0/s1
InChIKeyXVLRENYHRBOCCY-SFHVURJKSA-N
XLogP2.41
TPSA100.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.43
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-fluoro-4-[(2R)-2-hydroxy-3-[(5-isocyano-4-methyl-2-pyridinyl)amino]-2-methyl-3-oxopropyl]sulfonyl-N-methylbenzamide
CID 159677916
7-[4-[(2S)-2-hydroxy-3-(4-isocyano-3-methylanilino)-2-methyl-3-oxopropyl]sulfonylphenyl]heptanoic acid
CID 159422757
N-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-2-hydroxy-2-methyl-3-(4-methylphenyl)sulfonylpropanamide
CID 118614924
3-(4-fluorophenyl)sulfonyl-2-hydroxy-N-(4-isocyano-3-methylphenyl)-2-methylpropanamide;2-methyl-N-(3-methyl-4-nitrophenyl)propanamide
CID 161146950
4-[(2R)-3-[[5-ethyl-4-(trifluoromethyl)-2-pyridinyl]amino]-2-hydroxy-2-methyl-3-oxopropyl]sulfonyl-N-methylbenzamide
CID 118614979
2-hydroxy-2-methyl-3-(4-methylphenyl)sulfonyl-N-[3-(trifluoromethyl)phenyl]propanamide
CID 3512423
4-[(2R)-3-[(5,6-dimethylpyrazin-2-yl)amino]-2-hydroxy-2-methyl-3-oxopropyl]sulfonyl-N-methylbenzamide
CID 129013560
2-fluoro-4-[2-hydroxy-3-[(6-isocyano-5-methyl-3-pyridinyl)amino]-2-methyl-3-oxopropyl]sulfonyl-N-methylbenzamide
CID 149020761
(2S)-2-hydroxy-N-[4-isocyano-3-(trifluoromethyl)phenyl]-3-(4-isothiocyanatophenyl)sulfonyl-2-methylpropanamide
CID 58601425
chloromethane;(2S)-2-hydroxy-N-[4-isocyano-3-(trifluoromethyl)phenyl]-3-(4-isothiocyanatophenyl)sulfonyl-2-methylpropanamide
CID 157445170
(2R)-2-[(3,5-difluorophenyl)methyl]-3-(4-fluorophenyl)sulfonyl-2-hydroxy-N-(4-isocyano-3-methylphenyl)propanamide
CID 88553855
[4-[(2R)-2-hydroxy-3-[4-isocyano-3-(trifluoromethyl)anilino]-2-methyl-3-oxopropyl]sulfonylphenyl]-propyltin
CID 59903816

Frequently Asked Questions

What is the IUPAC name of (2R)-2-hydroxy-N-(5-isocyano-4-methyl-2-pyridinyl)-2-methyl-3-(4-methylphenyl)sulfonylpropanamide?
The IUPAC name of (2R)-2-hydroxy-N-(5-isocyano-4-methyl-2-pyridinyl)-2-methyl-3-(4-methylphenyl)sulfonylpropanamide (CID 149294243) is (2R)-2-hydroxy-N-(5-isocyano-4-methyl-2-pyridinyl)-2-methyl-3-(4-methylphenyl)sulfonylpropanamide.
What is the SMILES notation for (2R)-2-hydroxy-N-(5-isocyano-4-methyl-2-pyridinyl)-2-methyl-3-(4-methylphenyl)sulfonylpropanamide?
The canonical SMILES for (2R)-2-hydroxy-N-(5-isocyano-4-methyl-2-pyridinyl)-2-methyl-3-(4-methylphenyl)sulfonylpropanamide is [C-]#[N+]c1cnc(NC(=O)[C@@](C)(O)CS(=O)(=O)c2ccc(C)cc2)cc1C.
What is the InChIKey of (2R)-2-hydroxy-N-(5-isocyano-4-methyl-2-pyridinyl)-2-methyl-3-(4-methylphenyl)sulfonylpropanamide?
The InChIKey is XVLRENYHRBOCCY-SFHVURJKSA-N. The full InChI is InChI=1S/C18H19N3O4S/c1-12-5-7-14(8-6-12)26(24,25)11-18(3,23)17(22)21-16-9-13(2)15(19-4)10-20-16/h5-10,23H,11H2,1-3H3,(H,20,21,22)/t18-/m0/s1.
What are the key properties of (2R)-2-hydroxy-N-(5-isocyano-4-methyl-2-pyridinyl)-2-methyl-3-(4-methylphenyl)sulfonylpropanamide?
(2R)-2-hydroxy-N-(5-isocyano-4-methyl-2-pyridinyl)-2-methyl-3-(4-methylphenyl)sulfonylpropanamide has a molecular weight of 373.43 g/mol, XLogP of 2.41, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-hydroxy-N-(5-isocyano-4-methyl-2-pyridinyl)-2-methyl-3-(4-methylphenyl)sulfonylpropanamide is sourced from PubChem (CID 149294243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).