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

C22H31ClN6O4S — CID 158502594

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

2-[3-(benzylsulfonylamino)-6-methyl-2-oxo-1-pyridinyl]-N-[(1-carbamimidoylpiperidin-4-yl)methyl]acetamide;hydrochloride (PubChem CID 158502594) has the molecular formula C22H31ClN6O4S and a molecular weight of 511.05 g/mol. Its IUPAC name is 2-[3-(benzylsulfonylamino)-6-methyl-2-oxo-1-pyridinyl]-N-[(1-carbamimidoylpiperidin-4-yl)methyl]acetamide;hydrochloride.

Molecular Properties

• Compound Name: 2-[3-(benzylsulfonylamino)-6-methyl-2-oxo-1-pyridinyl]-N-[(1-carbamimidoylpiperidin-4-yl)methyl]acetamide;hydrochloride
• PubChem CID: 158502594
• Molecular Formula: C22H31ClN6O4S
• Molecular Weight: 511.05 g/mol
• Exact Mass: 510.18
• IUPAC Name: 2-[3-(benzylsulfonylamino)-6-methyl-2-oxo-1-pyridinyl]-N-[(1-carbamimidoylpiperidin-4-yl)methyl]acetamide;hydrochloride
• SMILES: Cl.[H]/N=C(\N)N1CCC(CNC(=O)Cn2c(C)ccc(NS(=O)(=O)Cc3ccccc3)c2=O)CC1
• InChI: InChI=1S/C22H30N6O4S.ClH/c1-16-7-8-19(26-33(31,32)15-18-5-3-2-4-6-18)21(30)28(16)14-20(29)25-13-17-9-11-27(12-10-17)22(23)24;/h2-8,17,26H,9-15H2,1H3,(H3,23,24)(H,25,29);1H
• InChIKey: XRKKPHARNSGATH-UHFFFAOYSA-N
• XLogP: 1.24
• TPSA: 150.38 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.05
LogP ≤ 5	1.24
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-(benzylsulfonylamino)-6-methyl-2-oxo-1-pyridinyl]-N-[(1-carbamimidoylpiperidin-4-yl)methyl]acetamide;hydrochloride?

The IUPAC name of 2-[3-(benzylsulfonylamino)-6-methyl-2-oxo-1-pyridinyl]-N-[(1-carbamimidoylpiperidin-4-yl)methyl]acetamide;hydrochloride (CID 158502594) is 2-[3-(benzylsulfonylamino)-6-methyl-2-oxo-1-pyridinyl]-N-[(1-carbamimidoylpiperidin-4-yl)methyl]acetamide;hydrochloride.

What is the SMILES notation for 2-[3-(benzylsulfonylamino)-6-methyl-2-oxo-1-pyridinyl]-N-[(1-carbamimidoylpiperidin-4-yl)methyl]acetamide;hydrochloride?

The canonical SMILES for 2-[3-(benzylsulfonylamino)-6-methyl-2-oxo-1-pyridinyl]-N-[(1-carbamimidoylpiperidin-4-yl)methyl]acetamide;hydrochloride is Cl.[H]/N=C(\N)N1CCC(CNC(=O)Cn2c(C)ccc(NS(=O)(=O)Cc3ccccc3)c2=O)CC1.

What is the InChIKey of 2-[3-(benzylsulfonylamino)-6-methyl-2-oxo-1-pyridinyl]-N-[(1-carbamimidoylpiperidin-4-yl)methyl]acetamide;hydrochloride?

The InChIKey is XRKKPHARNSGATH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N6O4S.ClH/c1-16-7-8-19(26-33(31,32)15-18-5-3-2-4-6-18)21(30)28(16)14-20(29)25-13-17-9-11-27(12-10-17)22(23)24;/h2-8,17,26H,9-15H2,1H3,(H3,23,24)(H,25,29);1H.

What are the key properties of 2-[3-(benzylsulfonylamino)-6-methyl-2-oxo-1-pyridinyl]-N-[(1-carbamimidoylpiperidin-4-yl)methyl]acetamide;hydrochloride?

2-[3-(benzylsulfonylamino)-6-methyl-2-oxo-1-pyridinyl]-N-[(1-carbamimidoylpiperidin-4-yl)methyl]acetamide;hydrochloride has a molecular weight of 511.05 g/mol, XLogP of 1.24, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(benzylsulfonylamino)-6-methyl-2-oxo-1-pyridinyl]-N-[(1-carbamimidoylpiperidin-4-yl)methyl]acetamide;hydrochloride is sourced from PubChem (CID 158502594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).