(2R)-2-[(3,5-difluorophenyl)methyl]-3-(4-fluorophenyl)sulfonyl-2-hydroxy-N-(4-isocyano-3-methylphenyl)propanamide

C24H19F3N2O4S — CID 88553855

IUPAC(2R)-2-[(3,5-difluorophenyl)methyl]-3-(4-fluorophenyl)sulfonyl-2-hydroxy-N-(4-isocyano-3-methylphenyl)propanamide
SMILES[C-]#[N+]c1ccc(NC(=O)[C@](O)(Cc2cc(F)cc(F)c2)CS(=O)(=O)c2ccc(F)cc2)cc1C
InChIInChI=1S/C24H19F3N2O4S/c1-15-9-20(5-8-22(15)28-2)29-23(30)24(31,13-16-10-18(26)12-19(27)11-16)14-34(32,33)21-6-3-17(25)4-7-21/h3-12,31H,13-14H2,1H3,(H,29,30)/t24-/m0/s1
InChIKeyPIPWIPIXRSWYPI-DEOSSOPVSA-N
MW488.49 g/mol
LogP4.35
Rot. Bonds7

About (2R)-2-[(3,5-difluorophenyl)methyl]-3-(4-fluorophenyl)sulfonyl-2-hydroxy-N-(4-isocyano-3-methylphenyl)propanamide

(2R)-2-[(3,5-difluorophenyl)methyl]-3-(4-fluorophenyl)sulfonyl-2-hydroxy-N-(4-isocyano-3-methylphenyl)propanamide (PubChem CID 88553855) has the molecular formula C24H19F3N2O4S and a molecular weight of 488.49 g/mol. Its IUPAC name is (2R)-2-[(3,5-difluorophenyl)methyl]-3-(4-fluorophenyl)sulfonyl-2-hydroxy-N-(4-isocyano-3-methylphenyl)propanamide.

Molecular Properties

Compound Name(2R)-2-[(3,5-difluorophenyl)methyl]-3-(4-fluorophenyl)sulfonyl-2-hydroxy-N-(4-isocyano-3-methylphenyl)propanamide
PubChem CID88553855
Molecular FormulaC24H19F3N2O4S
Molecular Weight488.49 g/mol
Exact Mass488.10
IUPAC Name(2R)-2-[(3,5-difluorophenyl)methyl]-3-(4-fluorophenyl)sulfonyl-2-hydroxy-N-(4-isocyano-3-methylphenyl)propanamide
SMILES[C-]#[N+]c1ccc(NC(=O)[C@](O)(Cc2cc(F)cc(F)c2)CS(=O)(=O)c2ccc(F)cc2)cc1C
InChIInChI=1S/C24H19F3N2O4S/c1-15-9-20(5-8-22(15)28-2)29-23(30)24(31,13-16-10-18(26)12-19(27)11-16)14-34(32,33)21-6-3-17(25)4-7-21/h3-12,31H,13-14H2,1H3,(H,29,30)/t24-/m0/s1
InChIKeyPIPWIPIXRSWYPI-DEOSSOPVSA-N
XLogP4.35
TPSA87.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.49
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(4-fluorophenyl)sulfonyl-2-hydroxy-N-(4-isocyano-3-methylphenyl)-2-methylpropanamide;2-methyl-N-(3-methyl-4-nitrophenyl)propanamide
CID 161146950
7-[4-[(2S)-2-hydroxy-3-(4-isocyano-3-methylanilino)-2-methyl-3-oxopropyl]sulfonylphenyl]heptanoic acid
CID 159422757
(2R)-4-(4-fluorophenyl)-N-(4-isocyano-3-methylphenyl)-2-methyl-2-(methylamino)butanamide
CID 58510271
(2R)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-[(4-fluorophenyl)sulfonylmethyl]-2-hydroxy-3-naphthalen-2-ylpropanamide
CID 118712923
(2R)-2-amino-2-benzyl-N-(4-cyano-3-methylphenyl)-3-(4-fluorophenyl)sulfonylpropanamide
CID 70668075
sodium;4-fluorobenzenesulfinate;3-(4-fluorophenyl)sulfonyl-2-hydroxy-N-[4-isocyano-3-(trifluoromethyl)phenyl]-2-methylpropanamide;N-[4-isocyano-3-(trifluoromethyl)phenyl]-2-methyloxirane-2-carboxamide
CID 161121599
[4-[(2R)-2-hydroxy-3-[4-isocyano-3-(trifluoromethyl)anilino]-2-methyl-3-oxopropyl]sulfonylphenyl]-propyltin
CID 59903816
(2S)-2-hydroxy-N-[4-isocyano-3-(trifluoromethyl)phenyl]-3-(4-isothiocyanatophenyl)sulfonyl-2-methylpropanamide
CID 58601425
(2S)-2-hydroxy-N-(4-isocyano-3-methylphenyl)-2-methyl-3-phenoxypropanamide
CID 157266383
chloromethane;(2S)-2-hydroxy-N-[4-isocyano-3-(trifluoromethyl)phenyl]-3-(4-isothiocyanatophenyl)sulfonyl-2-methylpropanamide
CID 157445170
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
4-(4-fluorophenyl)sulfonyl-3-hydroxy-1-[4-isocyano-3-(1,1,2,2,2-pentafluoroethyl)phenyl]-3-methylbutan-2-one
CID 158286776

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(3,5-difluorophenyl)methyl]-3-(4-fluorophenyl)sulfonyl-2-hydroxy-N-(4-isocyano-3-methylphenyl)propanamide?
The IUPAC name of (2R)-2-[(3,5-difluorophenyl)methyl]-3-(4-fluorophenyl)sulfonyl-2-hydroxy-N-(4-isocyano-3-methylphenyl)propanamide (CID 88553855) is (2R)-2-[(3,5-difluorophenyl)methyl]-3-(4-fluorophenyl)sulfonyl-2-hydroxy-N-(4-isocyano-3-methylphenyl)propanamide.
What is the SMILES notation for (2R)-2-[(3,5-difluorophenyl)methyl]-3-(4-fluorophenyl)sulfonyl-2-hydroxy-N-(4-isocyano-3-methylphenyl)propanamide?
The canonical SMILES for (2R)-2-[(3,5-difluorophenyl)methyl]-3-(4-fluorophenyl)sulfonyl-2-hydroxy-N-(4-isocyano-3-methylphenyl)propanamide is [C-]#[N+]c1ccc(NC(=O)[C@](O)(Cc2cc(F)cc(F)c2)CS(=O)(=O)c2ccc(F)cc2)cc1C.
What is the InChIKey of (2R)-2-[(3,5-difluorophenyl)methyl]-3-(4-fluorophenyl)sulfonyl-2-hydroxy-N-(4-isocyano-3-methylphenyl)propanamide?
The InChIKey is PIPWIPIXRSWYPI-DEOSSOPVSA-N. The full InChI is InChI=1S/C24H19F3N2O4S/c1-15-9-20(5-8-22(15)28-2)29-23(30)24(31,13-16-10-18(26)12-19(27)11-16)14-34(32,33)21-6-3-17(25)4-7-21/h3-12,31H,13-14H2,1H3,(H,29,30)/t24-/m0/s1.
What are the key properties of (2R)-2-[(3,5-difluorophenyl)methyl]-3-(4-fluorophenyl)sulfonyl-2-hydroxy-N-(4-isocyano-3-methylphenyl)propanamide?
(2R)-2-[(3,5-difluorophenyl)methyl]-3-(4-fluorophenyl)sulfonyl-2-hydroxy-N-(4-isocyano-3-methylphenyl)propanamide has a molecular weight of 488.49 g/mol, XLogP of 4.35, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(3,5-difluorophenyl)methyl]-3-(4-fluorophenyl)sulfonyl-2-hydroxy-N-(4-isocyano-3-methylphenyl)propanamide is sourced from PubChem (CID 88553855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).