2-[[3-[(4-carbamimidoylphenyl)methyl]-1-methyl-2-oxoquinoxalin-6-yl]sulfamoyl]-2-cyclopentylacetic acid;hydrochloride

C24H28ClN5O5S — CID 21250430

About 2-[[3-[(4-carbamimidoylphenyl)methyl]-1-methyl-2-oxoquinoxalin-6-yl]sulfamoyl]-2-cyclopentylacetic acid;hydrochloride

2-[[3-[(4-carbamimidoylphenyl)methyl]-1-methyl-2-oxoquinoxalin-6-yl]sulfamoyl]-2-cyclopentylacetic acid;hydrochloride (PubChem CID 21250430) has the molecular formula C24H28ClN5O5S and a molecular weight of 534.04 g/mol. Its IUPAC name is 2-[[3-[(4-carbamimidoylphenyl)methyl]-1-methyl-2-oxoquinoxalin-6-yl]sulfamoyl]-2-cyclopentylacetic acid;hydrochloride.

Molecular Properties

• Compound Name: 2-[[3-[(4-carbamimidoylphenyl)methyl]-1-methyl-2-oxoquinoxalin-6-yl]sulfamoyl]-2-cyclopentylacetic acid;hydrochloride
• PubChem CID: 21250430
• Molecular Formula: C24H28ClN5O5S
• Molecular Weight: 534.04 g/mol
• Exact Mass: 533.15
• IUPAC Name: 2-[[3-[(4-carbamimidoylphenyl)methyl]-1-methyl-2-oxoquinoxalin-6-yl]sulfamoyl]-2-cyclopentylacetic acid;hydrochloride
• SMILES: Cl.[H]/N=C(\N)c1ccc(Cc2nc3cc(NS(=O)(=O)C(C(=O)O)C4CCCC4)ccc3n(C)c2=O)cc1
• InChI: InChI=1S/C24H27N5O5S.ClH/c1-29-20-11-10-17(28-35(33,34)21(24(31)32)15-4-2-3-5-15)13-18(20)27-19(23(29)30)12-14-6-8-16(9-7-14)22(25)26;/h6-11,13,15,21,28H,2-5,12H2,1H3,(H3,25,26)(H,31,32);1H
• InChIKey: YERRJYYXWAENLR-UHFFFAOYSA-N
• XLogP: 2.62
• TPSA: 168.23 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.04
LogP ≤ 5	2.62
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

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-[(4-carbamimidoylphenyl)methyl]-1-methyl-2-oxoquinoxalin-6-yl]sulfamoyl]-2-cyclopentylacetic acid;hydrochloride?

The IUPAC name of 2-[[3-[(4-carbamimidoylphenyl)methyl]-1-methyl-2-oxoquinoxalin-6-yl]sulfamoyl]-2-cyclopentylacetic acid;hydrochloride (CID 21250430) is 2-[[3-[(4-carbamimidoylphenyl)methyl]-1-methyl-2-oxoquinoxalin-6-yl]sulfamoyl]-2-cyclopentylacetic acid;hydrochloride.

What is the SMILES notation for 2-[[3-[(4-carbamimidoylphenyl)methyl]-1-methyl-2-oxoquinoxalin-6-yl]sulfamoyl]-2-cyclopentylacetic acid;hydrochloride?

The canonical SMILES for 2-[[3-[(4-carbamimidoylphenyl)methyl]-1-methyl-2-oxoquinoxalin-6-yl]sulfamoyl]-2-cyclopentylacetic acid;hydrochloride is Cl.[H]/N=C(\N)c1ccc(Cc2nc3cc(NS(=O)(=O)C(C(=O)O)C4CCCC4)ccc3n(C)c2=O)cc1.

What is the InChIKey of 2-[[3-[(4-carbamimidoylphenyl)methyl]-1-methyl-2-oxoquinoxalin-6-yl]sulfamoyl]-2-cyclopentylacetic acid;hydrochloride?

The InChIKey is YERRJYYXWAENLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O5S.ClH/c1-29-20-11-10-17(28-35(33,34)21(24(31)32)15-4-2-3-5-15)13-18(20)27-19(23(29)30)12-14-6-8-16(9-7-14)22(25)26;/h6-11,13,15,21,28H,2-5,12H2,1H3,(H3,25,26)(H,31,32);1H.

What are the key properties of 2-[[3-[(4-carbamimidoylphenyl)methyl]-1-methyl-2-oxoquinoxalin-6-yl]sulfamoyl]-2-cyclopentylacetic acid;hydrochloride?

2-[[3-[(4-carbamimidoylphenyl)methyl]-1-methyl-2-oxoquinoxalin-6-yl]sulfamoyl]-2-cyclopentylacetic acid;hydrochloride has a molecular weight of 534.04 g/mol, XLogP of 2.62, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-[(4-carbamimidoylphenyl)methyl]-1-methyl-2-oxoquinoxalin-6-yl]sulfamoyl]-2-cyclopentylacetic acid;hydrochloride is sourced from PubChem (CID 21250430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).