N-[(5-hydroxy-4-oxopyran-2-yl)methyl]-N-[[4-(4-isocyanophenyl)phenyl]methyl]methanesulfonamide

C21H18N2O5S — CID 140779216

IUPACN-[(5-hydroxy-4-oxopyran-2-yl)methyl]-N-[[4-(4-isocyanophenyl)phenyl]methyl]methanesulfonamide
SMILES[C-]#[N+]c1ccc(-c2ccc(CN(Cc3cc(=O)c(O)co3)S(C)(=O)=O)cc2)cc1
InChIInChI=1S/C21H18N2O5S/c1-22-18-9-7-17(8-10-18)16-5-3-15(4-6-16)12-23(29(2,26)27)13-19-11-20(24)21(25)14-28-19/h3-11,14,25H,12-13H2,2H3
InChIKeyOEVORZUHJXABKN-UHFFFAOYSA-N
MW410.45 g/mol
LogP3.52
Rot. Bonds6

About N-[(5-hydroxy-4-oxopyran-2-yl)methyl]-N-[[4-(4-isocyanophenyl)phenyl]methyl]methanesulfonamide

N-[(5-hydroxy-4-oxopyran-2-yl)methyl]-N-[[4-(4-isocyanophenyl)phenyl]methyl]methanesulfonamide (PubChem CID 140779216) has the molecular formula C21H18N2O5S and a molecular weight of 410.45 g/mol. Its IUPAC name is N-[(5-hydroxy-4-oxopyran-2-yl)methyl]-N-[[4-(4-isocyanophenyl)phenyl]methyl]methanesulfonamide.

Molecular Properties

Compound NameN-[(5-hydroxy-4-oxopyran-2-yl)methyl]-N-[[4-(4-isocyanophenyl)phenyl]methyl]methanesulfonamide
PubChem CID140779216
Molecular FormulaC21H18N2O5S
Molecular Weight410.45 g/mol
Exact Mass410.09
IUPAC NameN-[(5-hydroxy-4-oxopyran-2-yl)methyl]-N-[[4-(4-isocyanophenyl)phenyl]methyl]methanesulfonamide
SMILES[C-]#[N+]c1ccc(-c2ccc(CN(Cc3cc(=O)c(O)co3)S(C)(=O)=O)cc2)cc1
InChIInChI=1S/C21H18N2O5S/c1-22-18-9-7-17(8-10-18)16-5-3-15(4-6-16)12-23(29(2,26)27)13-19-11-20(24)21(25)14-28-19/h3-11,14,25H,12-13H2,2H3
InChIKeyOEVORZUHJXABKN-UHFFFAOYSA-N
XLogP3.52
TPSA92.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.45
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(5-hydroxy-4-oxopyran-2-yl)methyl]-N-[[4-(4-isocyanophenyl)phenyl]methyl]methanesulfonamide?
The IUPAC name of N-[(5-hydroxy-4-oxopyran-2-yl)methyl]-N-[[4-(4-isocyanophenyl)phenyl]methyl]methanesulfonamide (CID 140779216) is N-[(5-hydroxy-4-oxopyran-2-yl)methyl]-N-[[4-(4-isocyanophenyl)phenyl]methyl]methanesulfonamide.
What is the SMILES notation for N-[(5-hydroxy-4-oxopyran-2-yl)methyl]-N-[[4-(4-isocyanophenyl)phenyl]methyl]methanesulfonamide?
The canonical SMILES for N-[(5-hydroxy-4-oxopyran-2-yl)methyl]-N-[[4-(4-isocyanophenyl)phenyl]methyl]methanesulfonamide is [C-]#[N+]c1ccc(-c2ccc(CN(Cc3cc(=O)c(O)co3)S(C)(=O)=O)cc2)cc1.
What is the InChIKey of N-[(5-hydroxy-4-oxopyran-2-yl)methyl]-N-[[4-(4-isocyanophenyl)phenyl]methyl]methanesulfonamide?
The InChIKey is OEVORZUHJXABKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O5S/c1-22-18-9-7-17(8-10-18)16-5-3-15(4-6-16)12-23(29(2,26)27)13-19-11-20(24)21(25)14-28-19/h3-11,14,25H,12-13H2,2H3.
What are the key properties of N-[(5-hydroxy-4-oxopyran-2-yl)methyl]-N-[[4-(4-isocyanophenyl)phenyl]methyl]methanesulfonamide?
N-[(5-hydroxy-4-oxopyran-2-yl)methyl]-N-[[4-(4-isocyanophenyl)phenyl]methyl]methanesulfonamide has a molecular weight of 410.45 g/mol, XLogP of 3.52, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-hydroxy-4-oxopyran-2-yl)methyl]-N-[[4-(4-isocyanophenyl)phenyl]methyl]methanesulfonamide is sourced from PubChem (CID 140779216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).