2-[[3-(3-carbamimidoylphenyl)-2-methylprop-2-enyl]-[4-[1-(2-iminoethyl)piperidin-4-yl]oxyphenyl]sulfamoyl]acetic acid

C26H33N5O5S — CID 87928936

About 2-[[3-(3-carbamimidoylphenyl)-2-methylprop-2-enyl]-[4-[1-(2-iminoethyl)piperidin-4-yl]oxyphenyl]sulfamoyl]acetic acid

2-[[3-(3-carbamimidoylphenyl)-2-methylprop-2-enyl]-[4-[1-(2-iminoethyl)piperidin-4-yl]oxyphenyl]sulfamoyl]acetic acid (PubChem CID 87928936) has the molecular formula C26H33N5O5S and a molecular weight of 527.65 g/mol. Its IUPAC name is 2-[[3-(3-carbamimidoylphenyl)-2-methylprop-2-enyl]-[4-[1-(2-iminoethyl)piperidin-4-yl]oxyphenyl]sulfamoyl]acetic acid.

Molecular Properties

• Compound Name: 2-[[3-(3-carbamimidoylphenyl)-2-methylprop-2-enyl]-[4-[1-(2-iminoethyl)piperidin-4-yl]oxyphenyl]sulfamoyl]acetic acid
• PubChem CID: 87928936
• Molecular Formula: C26H33N5O5S
• Molecular Weight: 527.65 g/mol
• Exact Mass: 527.22
• IUPAC Name: 2-[[3-(3-carbamimidoylphenyl)-2-methylprop-2-enyl]-[4-[1-(2-iminoethyl)piperidin-4-yl]oxyphenyl]sulfamoyl]acetic acid
• SMILES: [H]/N=C(\N)c1cccc(C=C(C)CN(c2ccc(OC3CCN(C/C=N/[H])CC3)cc2)S(=O)(=O)CC(=O)O)c1
• InChI: InChI=1S/C26H33N5O5S/c1-19(15-20-3-2-4-21(16-20)26(28)29)17-31(37(34,35)18-25(32)33)22-5-7-23(8-6-22)36-24-9-12-30(13-10-24)14-11-27/h2-8,11,15-16,24,27H,9-10,12-14,17-18H2,1H3,(H3,28,29)(H,32,33)/b19-15?,27-11+
• InChIKey: MHDUYIGNUMVWQX-YSZQVLNISA-N
• XLogP: 2.79
• TPSA: 160.87 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.65
LogP ≤ 5	2.79
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-(3-carbamimidoylphenyl)-2-methylprop-2-enyl]-[4-[1-(2-iminoethyl)piperidin-4-yl]oxyphenyl]sulfamoyl]acetic acid?

The IUPAC name of 2-[[3-(3-carbamimidoylphenyl)-2-methylprop-2-enyl]-[4-[1-(2-iminoethyl)piperidin-4-yl]oxyphenyl]sulfamoyl]acetic acid (CID 87928936) is 2-[[3-(3-carbamimidoylphenyl)-2-methylprop-2-enyl]-[4-[1-(2-iminoethyl)piperidin-4-yl]oxyphenyl]sulfamoyl]acetic acid.

What is the SMILES notation for 2-[[3-(3-carbamimidoylphenyl)-2-methylprop-2-enyl]-[4-[1-(2-iminoethyl)piperidin-4-yl]oxyphenyl]sulfamoyl]acetic acid?

The canonical SMILES for 2-[[3-(3-carbamimidoylphenyl)-2-methylprop-2-enyl]-[4-[1-(2-iminoethyl)piperidin-4-yl]oxyphenyl]sulfamoyl]acetic acid is [H]/N=C(\N)c1cccc(C=C(C)CN(c2ccc(OC3CCN(C/C=N/[H])CC3)cc2)S(=O)(=O)CC(=O)O)c1.

What is the InChIKey of 2-[[3-(3-carbamimidoylphenyl)-2-methylprop-2-enyl]-[4-[1-(2-iminoethyl)piperidin-4-yl]oxyphenyl]sulfamoyl]acetic acid?

The InChIKey is MHDUYIGNUMVWQX-YSZQVLNISA-N. The full InChI is InChI=1S/C26H33N5O5S/c1-19(15-20-3-2-4-21(16-20)26(28)29)17-31(37(34,35)18-25(32)33)22-5-7-23(8-6-22)36-24-9-12-30(13-10-24)14-11-27/h2-8,11,15-16,24,27H,9-10,12-14,17-18H2,1H3,(H3,28,29)(H,32,33)/b19-15?,27-11+.

What are the key properties of 2-[[3-(3-carbamimidoylphenyl)-2-methylprop-2-enyl]-[4-[1-(2-iminoethyl)piperidin-4-yl]oxyphenyl]sulfamoyl]acetic acid?

2-[[3-(3-carbamimidoylphenyl)-2-methylprop-2-enyl]-[4-[1-(2-iminoethyl)piperidin-4-yl]oxyphenyl]sulfamoyl]acetic acid has a molecular weight of 527.65 g/mol, XLogP of 2.79, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-(3-carbamimidoylphenyl)-2-methylprop-2-enyl]-[4-[1-(2-iminoethyl)piperidin-4-yl]oxyphenyl]sulfamoyl]acetic acid is sourced from PubChem (CID 87928936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).