2-[4-benzyl-3-(benzylsulfonylamino)-6-methyl-2-oxo-1-pyridinyl]-N-[(4-cyanophenyl)methyl]acetamide

C30H28N4O4S — CID 15546761

IUPAC2-[4-benzyl-3-(benzylsulfonylamino)-6-methyl-2-oxo-1-pyridinyl]-N-[(4-cyanophenyl)methyl]acetamide
SMILESCc1cc(Cc2ccccc2)c(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NCc1ccc(C#N)cc1
InChIInChI=1S/C30H28N4O4S/c1-22-16-27(17-23-8-4-2-5-9-23)29(33-39(37,38)21-26-10-6-3-7-11-26)30(36)34(22)20-28(35)32-19-25-14-12-24(18-31)13-15-25/h2-16,33H,17,19-21H2,1H3,(H,32,35)
InChIKeyCTWWVNRDODGLLU-UHFFFAOYSA-N
MW540.65 g/mol
LogP3.88
Rot. Bonds10

About 2-[4-benzyl-3-(benzylsulfonylamino)-6-methyl-2-oxo-1-pyridinyl]-N-[(4-cyanophenyl)methyl]acetamide

2-[4-benzyl-3-(benzylsulfonylamino)-6-methyl-2-oxo-1-pyridinyl]-N-[(4-cyanophenyl)methyl]acetamide (PubChem CID 15546761) has the molecular formula C30H28N4O4S and a molecular weight of 540.65 g/mol. Its IUPAC name is 2-[4-benzyl-3-(benzylsulfonylamino)-6-methyl-2-oxo-1-pyridinyl]-N-[(4-cyanophenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[4-benzyl-3-(benzylsulfonylamino)-6-methyl-2-oxo-1-pyridinyl]-N-[(4-cyanophenyl)methyl]acetamide
PubChem CID15546761
Molecular FormulaC30H28N4O4S
Molecular Weight540.65 g/mol
Exact Mass540.18
IUPAC Name2-[4-benzyl-3-(benzylsulfonylamino)-6-methyl-2-oxo-1-pyridinyl]-N-[(4-cyanophenyl)methyl]acetamide
SMILESCc1cc(Cc2ccccc2)c(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NCc1ccc(C#N)cc1
InChIInChI=1S/C30H28N4O4S/c1-22-16-27(17-23-8-4-2-5-9-23)29(33-39(37,38)21-26-10-6-3-7-11-26)30(36)34(22)20-28(35)32-19-25-14-12-24(18-31)13-15-25/h2-16,33H,17,19-21H2,1H3,(H,32,35)
InChIKeyCTWWVNRDODGLLU-UHFFFAOYSA-N
XLogP3.88
TPSA121.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.65
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-benzyl-3-(benzylsulfonylamino)-6-methyl-2-oxo-1-pyridinyl]-N-[(4-cyanophenyl)methyl]acetamide?
The IUPAC name of 2-[4-benzyl-3-(benzylsulfonylamino)-6-methyl-2-oxo-1-pyridinyl]-N-[(4-cyanophenyl)methyl]acetamide (CID 15546761) is 2-[4-benzyl-3-(benzylsulfonylamino)-6-methyl-2-oxo-1-pyridinyl]-N-[(4-cyanophenyl)methyl]acetamide.
What is the SMILES notation for 2-[4-benzyl-3-(benzylsulfonylamino)-6-methyl-2-oxo-1-pyridinyl]-N-[(4-cyanophenyl)methyl]acetamide?
The canonical SMILES for 2-[4-benzyl-3-(benzylsulfonylamino)-6-methyl-2-oxo-1-pyridinyl]-N-[(4-cyanophenyl)methyl]acetamide is Cc1cc(Cc2ccccc2)c(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NCc1ccc(C#N)cc1.
What is the InChIKey of 2-[4-benzyl-3-(benzylsulfonylamino)-6-methyl-2-oxo-1-pyridinyl]-N-[(4-cyanophenyl)methyl]acetamide?
The InChIKey is CTWWVNRDODGLLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N4O4S/c1-22-16-27(17-23-8-4-2-5-9-23)29(33-39(37,38)21-26-10-6-3-7-11-26)30(36)34(22)20-28(35)32-19-25-14-12-24(18-31)13-15-25/h2-16,33H,17,19-21H2,1H3,(H,32,35).
What are the key properties of 2-[4-benzyl-3-(benzylsulfonylamino)-6-methyl-2-oxo-1-pyridinyl]-N-[(4-cyanophenyl)methyl]acetamide?
2-[4-benzyl-3-(benzylsulfonylamino)-6-methyl-2-oxo-1-pyridinyl]-N-[(4-cyanophenyl)methyl]acetamide has a molecular weight of 540.65 g/mol, XLogP of 3.88, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-benzyl-3-(benzylsulfonylamino)-6-methyl-2-oxo-1-pyridinyl]-N-[(4-cyanophenyl)methyl]acetamide is sourced from PubChem (CID 15546761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).