2-[[(E)-3-(3-carbamimidoylphenyl)prop-2-enyl]-[3-carbamoyl-4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl]sulfamoyl]acetic acid

C26H32N6O6S — CID 10281034

About 2-[[(E)-3-(3-carbamimidoylphenyl)prop-2-enyl]-[3-carbamoyl-4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl]sulfamoyl]acetic acid

2-[[(E)-3-(3-carbamimidoylphenyl)prop-2-enyl]-[3-carbamoyl-4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl]sulfamoyl]acetic acid (PubChem CID 10281034) has the molecular formula C26H32N6O6S and a molecular weight of 556.65 g/mol. Its IUPAC name is 2-[[(E)-3-(3-carbamimidoylphenyl)prop-2-enyl]-[3-carbamoyl-4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl]sulfamoyl]acetic acid.

Molecular Properties

• Compound Name: 2-[[(E)-3-(3-carbamimidoylphenyl)prop-2-enyl]-[3-carbamoyl-4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl]sulfamoyl]acetic acid
• PubChem CID: 10281034
• Molecular Formula: C26H32N6O6S
• Molecular Weight: 556.65 g/mol
• Exact Mass: 556.21
• IUPAC Name: 2-[[(E)-3-(3-carbamimidoylphenyl)prop-2-enyl]-[3-carbamoyl-4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl]sulfamoyl]acetic acid
• SMILES: [H]/N=C(\N)c1cccc(/C=C/CN(c2ccc(OC3CCN(/C(C)=N/[H])CC3)c(C(N)=O)c2)S(=O)(=O)CC(=O)O)c1
• InChI: InChI=1S/C26H32N6O6S/c1-17(27)31-12-9-21(10-13-31)38-23-8-7-20(15-22(23)26(30)35)32(39(36,37)16-24(33)34)11-3-5-18-4-2-6-19(14-18)25(28)29/h2-8,14-15,21,27H,9-13,16H2,1H3,(H3,28,29)(H2,30,35)(H,33,34)/b5-3+,27-17+
• InChIKey: YVWZTIKWBPYMJI-IEHRMXTISA-N
• XLogP: 1.84
• TPSA: 203.96 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.65
LogP ≤ 5	1.84
H-Bond Donors ≤ 5	5
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-[[(E)-3-(3-carbamimidoylphenyl)prop-2-enyl]-[3-carbamoyl-4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl]sulfamoyl]acetic acid?

The IUPAC name of 2-[[(E)-3-(3-carbamimidoylphenyl)prop-2-enyl]-[3-carbamoyl-4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl]sulfamoyl]acetic acid (CID 10281034) is 2-[[(E)-3-(3-carbamimidoylphenyl)prop-2-enyl]-[3-carbamoyl-4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl]sulfamoyl]acetic acid.

What is the SMILES notation for 2-[[(E)-3-(3-carbamimidoylphenyl)prop-2-enyl]-[3-carbamoyl-4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl]sulfamoyl]acetic acid?

The canonical SMILES for 2-[[(E)-3-(3-carbamimidoylphenyl)prop-2-enyl]-[3-carbamoyl-4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl]sulfamoyl]acetic acid is [H]/N=C(\N)c1cccc(/C=C/CN(c2ccc(OC3CCN(/C(C)=N/[H])CC3)c(C(N)=O)c2)S(=O)(=O)CC(=O)O)c1.

What is the InChIKey of 2-[[(E)-3-(3-carbamimidoylphenyl)prop-2-enyl]-[3-carbamoyl-4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl]sulfamoyl]acetic acid?

The InChIKey is YVWZTIKWBPYMJI-IEHRMXTISA-N. The full InChI is InChI=1S/C26H32N6O6S/c1-17(27)31-12-9-21(10-13-31)38-23-8-7-20(15-22(23)26(30)35)32(39(36,37)16-24(33)34)11-3-5-18-4-2-6-19(14-18)25(28)29/h2-8,14-15,21,27H,9-13,16H2,1H3,(H3,28,29)(H2,30,35)(H,33,34)/b5-3+,27-17+.

What are the key properties of 2-[[(E)-3-(3-carbamimidoylphenyl)prop-2-enyl]-[3-carbamoyl-4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl]sulfamoyl]acetic acid?

2-[[(E)-3-(3-carbamimidoylphenyl)prop-2-enyl]-[3-carbamoyl-4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl]sulfamoyl]acetic acid has a molecular weight of 556.65 g/mol, XLogP of 1.84, 11 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(E)-3-(3-carbamimidoylphenyl)prop-2-enyl]-[3-carbamoyl-4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl]sulfamoyl]acetic acid is sourced from PubChem (CID 10281034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).