2-[1-[3-(benzylsulfonylamino)-6-methyl-2-oxo-1-pyridinyl]-2-carbamimidoylpiperidin-4-yl]-N-methylideneacetamide

C22H28N6O4S — CID 139805011

IUPAC2-[1-[3-(benzylsulfonylamino)-6-methyl-2-oxo-1-pyridinyl]-2-carbamimidoylpiperidin-4-yl]-N-methylideneacetamide
SMILES[H]/N=C(\N)C1CC(CC(=O)N=C)CCN1n1c(C)ccc(NS(=O)(=O)Cc2ccccc2)c1=O
InChIInChI=1S/C22H28N6O4S/c1-15-8-9-18(26-33(31,32)14-16-6-4-3-5-7-16)22(30)28(15)27-11-10-17(13-20(29)25-2)12-19(27)21(23)24/h3-9,17,19,26H,2,10-14H2,1H3,(H3,23,24)
InChIKeyPWQYLWLWVHGFHL-UHFFFAOYSA-N
MW472.57 g/mol
LogP1.37
Rot. Bonds8

About 2-[1-[3-(benzylsulfonylamino)-6-methyl-2-oxo-1-pyridinyl]-2-carbamimidoylpiperidin-4-yl]-N-methylideneacetamide

2-[1-[3-(benzylsulfonylamino)-6-methyl-2-oxo-1-pyridinyl]-2-carbamimidoylpiperidin-4-yl]-N-methylideneacetamide (PubChem CID 139805011) has the molecular formula C22H28N6O4S and a molecular weight of 472.57 g/mol. Its IUPAC name is 2-[1-[3-(benzylsulfonylamino)-6-methyl-2-oxo-1-pyridinyl]-2-carbamimidoylpiperidin-4-yl]-N-methylideneacetamide.

Molecular Properties

Compound Name2-[1-[3-(benzylsulfonylamino)-6-methyl-2-oxo-1-pyridinyl]-2-carbamimidoylpiperidin-4-yl]-N-methylideneacetamide
PubChem CID139805011
Molecular FormulaC22H28N6O4S
Molecular Weight472.57 g/mol
Exact Mass472.19
IUPAC Name2-[1-[3-(benzylsulfonylamino)-6-methyl-2-oxo-1-pyridinyl]-2-carbamimidoylpiperidin-4-yl]-N-methylideneacetamide
SMILES[H]/N=C(\N)C1CC(CC(=O)N=C)CCN1n1c(C)ccc(NS(=O)(=O)Cc2ccccc2)c1=O
InChIInChI=1S/C22H28N6O4S/c1-15-8-9-18(26-33(31,32)14-16-6-4-3-5-7-16)22(30)28(15)27-11-10-17(13-20(29)25-2)12-19(27)21(23)24/h3-9,17,19,26H,2,10-14H2,1H3,(H3,23,24)
InChIKeyPWQYLWLWVHGFHL-UHFFFAOYSA-N
XLogP1.37
TPSA150.71 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.57
LogP ≤ 51.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[3-(benzylsulfonylamino)-6-methyl-2-oxo-1-pyridinyl]-2-carbamimidoylpiperidin-4-yl]-N-methylideneacetamide?
The IUPAC name of 2-[1-[3-(benzylsulfonylamino)-6-methyl-2-oxo-1-pyridinyl]-2-carbamimidoylpiperidin-4-yl]-N-methylideneacetamide (CID 139805011) is 2-[1-[3-(benzylsulfonylamino)-6-methyl-2-oxo-1-pyridinyl]-2-carbamimidoylpiperidin-4-yl]-N-methylideneacetamide.
What is the SMILES notation for 2-[1-[3-(benzylsulfonylamino)-6-methyl-2-oxo-1-pyridinyl]-2-carbamimidoylpiperidin-4-yl]-N-methylideneacetamide?
The canonical SMILES for 2-[1-[3-(benzylsulfonylamino)-6-methyl-2-oxo-1-pyridinyl]-2-carbamimidoylpiperidin-4-yl]-N-methylideneacetamide is [H]/N=C(\N)C1CC(CC(=O)N=C)CCN1n1c(C)ccc(NS(=O)(=O)Cc2ccccc2)c1=O.
What is the InChIKey of 2-[1-[3-(benzylsulfonylamino)-6-methyl-2-oxo-1-pyridinyl]-2-carbamimidoylpiperidin-4-yl]-N-methylideneacetamide?
The InChIKey is PWQYLWLWVHGFHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N6O4S/c1-15-8-9-18(26-33(31,32)14-16-6-4-3-5-7-16)22(30)28(15)27-11-10-17(13-20(29)25-2)12-19(27)21(23)24/h3-9,17,19,26H,2,10-14H2,1H3,(H3,23,24).
What are the key properties of 2-[1-[3-(benzylsulfonylamino)-6-methyl-2-oxo-1-pyridinyl]-2-carbamimidoylpiperidin-4-yl]-N-methylideneacetamide?
2-[1-[3-(benzylsulfonylamino)-6-methyl-2-oxo-1-pyridinyl]-2-carbamimidoylpiperidin-4-yl]-N-methylideneacetamide has a molecular weight of 472.57 g/mol, XLogP of 1.37, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[3-(benzylsulfonylamino)-6-methyl-2-oxo-1-pyridinyl]-2-carbamimidoylpiperidin-4-yl]-N-methylideneacetamide is sourced from PubChem (CID 139805011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).