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

C22H20N2O5S — CID 140779212

IUPACN-[(5-hydroxy-4-oxopyran-2-yl)methyl]-N-[2-[4-(4-isocyanophenyl)phenyl]ethyl]methanesulfonamide
SMILES[C-]#[N+]c1ccc(-c2ccc(CCN(Cc3cc(=O)c(O)co3)S(C)(=O)=O)cc2)cc1
InChIInChI=1S/C22H20N2O5S/c1-23-19-9-7-18(8-10-19)17-5-3-16(4-6-17)11-12-24(30(2,27)28)14-20-13-21(25)22(26)15-29-20/h3-10,13,15,26H,11-12,14H2,2H3
InChIKeyUKGIRMKBRKHNAC-UHFFFAOYSA-N
MW424.48 g/mol
LogP3.57
Rot. Bonds7

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

N-[(5-hydroxy-4-oxopyran-2-yl)methyl]-N-[2-[4-(4-isocyanophenyl)phenyl]ethyl]methanesulfonamide (PubChem CID 140779212) has the molecular formula C22H20N2O5S and a molecular weight of 424.48 g/mol. Its IUPAC name is N-[(5-hydroxy-4-oxopyran-2-yl)methyl]-N-[2-[4-(4-isocyanophenyl)phenyl]ethyl]methanesulfonamide.

Molecular Properties

Compound NameN-[(5-hydroxy-4-oxopyran-2-yl)methyl]-N-[2-[4-(4-isocyanophenyl)phenyl]ethyl]methanesulfonamide
PubChem CID140779212
Molecular FormulaC22H20N2O5S
Molecular Weight424.48 g/mol
Exact Mass424.11
IUPAC NameN-[(5-hydroxy-4-oxopyran-2-yl)methyl]-N-[2-[4-(4-isocyanophenyl)phenyl]ethyl]methanesulfonamide
SMILES[C-]#[N+]c1ccc(-c2ccc(CCN(Cc3cc(=O)c(O)co3)S(C)(=O)=O)cc2)cc1
InChIInChI=1S/C22H20N2O5S/c1-23-19-9-7-18(8-10-19)17-5-3-16(4-6-17)11-12-24(30(2,27)28)14-20-13-21(25)22(26)15-29-20/h3-10,13,15,26H,11-12,14H2,2H3
InChIKeyUKGIRMKBRKHNAC-UHFFFAOYSA-N
XLogP3.57
TPSA92.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.48
LogP ≤ 53.57
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-[2-[4-(4-isocyanophenyl)phenyl]ethyl]methanesulfonamide?
The IUPAC name of N-[(5-hydroxy-4-oxopyran-2-yl)methyl]-N-[2-[4-(4-isocyanophenyl)phenyl]ethyl]methanesulfonamide (CID 140779212) is N-[(5-hydroxy-4-oxopyran-2-yl)methyl]-N-[2-[4-(4-isocyanophenyl)phenyl]ethyl]methanesulfonamide.
What is the SMILES notation for N-[(5-hydroxy-4-oxopyran-2-yl)methyl]-N-[2-[4-(4-isocyanophenyl)phenyl]ethyl]methanesulfonamide?
The canonical SMILES for N-[(5-hydroxy-4-oxopyran-2-yl)methyl]-N-[2-[4-(4-isocyanophenyl)phenyl]ethyl]methanesulfonamide is [C-]#[N+]c1ccc(-c2ccc(CCN(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-[2-[4-(4-isocyanophenyl)phenyl]ethyl]methanesulfonamide?
The InChIKey is UKGIRMKBRKHNAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O5S/c1-23-19-9-7-18(8-10-19)17-5-3-16(4-6-17)11-12-24(30(2,27)28)14-20-13-21(25)22(26)15-29-20/h3-10,13,15,26H,11-12,14H2,2H3.
What are the key properties of N-[(5-hydroxy-4-oxopyran-2-yl)methyl]-N-[2-[4-(4-isocyanophenyl)phenyl]ethyl]methanesulfonamide?
N-[(5-hydroxy-4-oxopyran-2-yl)methyl]-N-[2-[4-(4-isocyanophenyl)phenyl]ethyl]methanesulfonamide has a molecular weight of 424.48 g/mol, XLogP of 3.57, 7 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-[2-[4-(4-isocyanophenyl)phenyl]ethyl]methanesulfonamide is sourced from PubChem (CID 140779212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).