N-[(4-carbamimidoylphenyl)methyl]-2-[1-[(3,4-dichlorophenyl)sulfonylamino]-4-methyl-2-oxo-3-pyridinyl]acetamide;hydrochloride

C22H22Cl3N5O4S — CID 45263670

About N-[(4-carbamimidoylphenyl)methyl]-2-[1-[(3,4-dichlorophenyl)sulfonylamino]-4-methyl-2-oxo-3-pyridinyl]acetamide;hydrochloride

N-[(4-carbamimidoylphenyl)methyl]-2-[1-[(3,4-dichlorophenyl)sulfonylamino]-4-methyl-2-oxo-3-pyridinyl]acetamide;hydrochloride (PubChem CID 45263670) has the molecular formula C22H22Cl3N5O4S and a molecular weight of 558.88 g/mol. Its IUPAC name is N-[(4-carbamimidoylphenyl)methyl]-2-[1-[(3,4-dichlorophenyl)sulfonylamino]-4-methyl-2-oxo-3-pyridinyl]acetamide;hydrochloride.

Molecular Properties

• Compound Name: N-[(4-carbamimidoylphenyl)methyl]-2-[1-[(3,4-dichlorophenyl)sulfonylamino]-4-methyl-2-oxo-3-pyridinyl]acetamide;hydrochloride
• PubChem CID: 45263670
• Molecular Formula: C22H22Cl3N5O4S
• Molecular Weight: 558.88 g/mol
• Exact Mass: 557.05
• IUPAC Name: N-[(4-carbamimidoylphenyl)methyl]-2-[1-[(3,4-dichlorophenyl)sulfonylamino]-4-methyl-2-oxo-3-pyridinyl]acetamide;hydrochloride
• SMILES: Cl.[H]/N=C(\N)c1ccc(CNC(=O)Cc2c(C)ccn(NS(=O)(=O)c3ccc(Cl)c(Cl)c3)c2=O)cc1
• InChI: InChI=1S/C22H21Cl2N5O4S.ClH/c1-13-8-9-29(28-34(32,33)16-6-7-18(23)19(24)10-16)22(31)17(13)11-20(30)27-12-14-2-4-15(5-3-14)21(25)26;/h2-10,28H,11-12H2,1H3,(H3,25,26)(H,27,30);1H
• InChIKey: NUEJKIPBVUOKLQ-UHFFFAOYSA-N
• XLogP: 2.96
• TPSA: 147.14 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.88
LogP ≤ 5	2.96
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 N-[(4-carbamimidoylphenyl)methyl]-2-[1-[(3,4-dichlorophenyl)sulfonylamino]-4-methyl-2-oxo-3-pyridinyl]acetamide;hydrochloride?

The IUPAC name of N-[(4-carbamimidoylphenyl)methyl]-2-[1-[(3,4-dichlorophenyl)sulfonylamino]-4-methyl-2-oxo-3-pyridinyl]acetamide;hydrochloride (CID 45263670) is N-[(4-carbamimidoylphenyl)methyl]-2-[1-[(3,4-dichlorophenyl)sulfonylamino]-4-methyl-2-oxo-3-pyridinyl]acetamide;hydrochloride.

What is the SMILES notation for N-[(4-carbamimidoylphenyl)methyl]-2-[1-[(3,4-dichlorophenyl)sulfonylamino]-4-methyl-2-oxo-3-pyridinyl]acetamide;hydrochloride?

The canonical SMILES for N-[(4-carbamimidoylphenyl)methyl]-2-[1-[(3,4-dichlorophenyl)sulfonylamino]-4-methyl-2-oxo-3-pyridinyl]acetamide;hydrochloride is Cl.[H]/N=C(\N)c1ccc(CNC(=O)Cc2c(C)ccn(NS(=O)(=O)c3ccc(Cl)c(Cl)c3)c2=O)cc1.

What is the InChIKey of N-[(4-carbamimidoylphenyl)methyl]-2-[1-[(3,4-dichlorophenyl)sulfonylamino]-4-methyl-2-oxo-3-pyridinyl]acetamide;hydrochloride?

The InChIKey is NUEJKIPBVUOKLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21Cl2N5O4S.ClH/c1-13-8-9-29(28-34(32,33)16-6-7-18(23)19(24)10-16)22(31)17(13)11-20(30)27-12-14-2-4-15(5-3-14)21(25)26;/h2-10,28H,11-12H2,1H3,(H3,25,26)(H,27,30);1H.

What are the key properties of N-[(4-carbamimidoylphenyl)methyl]-2-[1-[(3,4-dichlorophenyl)sulfonylamino]-4-methyl-2-oxo-3-pyridinyl]acetamide;hydrochloride?

N-[(4-carbamimidoylphenyl)methyl]-2-[1-[(3,4-dichlorophenyl)sulfonylamino]-4-methyl-2-oxo-3-pyridinyl]acetamide;hydrochloride has a molecular weight of 558.88 g/mol, XLogP of 2.96, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4-carbamimidoylphenyl)methyl]-2-[1-[(3,4-dichlorophenyl)sulfonylamino]-4-methyl-2-oxo-3-pyridinyl]acetamide;hydrochloride is sourced from PubChem (CID 45263670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).