2-[(7-carbamimidoylnaphthalene-2-carbonyl)-[4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl]sulfamoyl]acetic acid

C27H29N5O6S — CID 67597449

About 2-[(7-carbamimidoylnaphthalene-2-carbonyl)-[4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl]sulfamoyl]acetic acid

2-[(7-carbamimidoylnaphthalene-2-carbonyl)-[4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl]sulfamoyl]acetic acid (PubChem CID 67597449) has the molecular formula C27H29N5O6S and a molecular weight of 551.63 g/mol. Its IUPAC name is 2-[(7-carbamimidoylnaphthalene-2-carbonyl)-[4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl]sulfamoyl]acetic acid.

Molecular Properties

• Compound Name: 2-[(7-carbamimidoylnaphthalene-2-carbonyl)-[4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl]sulfamoyl]acetic acid
• PubChem CID: 67597449
• Molecular Formula: C27H29N5O6S
• Molecular Weight: 551.63 g/mol
• Exact Mass: 551.18
• IUPAC Name: 2-[(7-carbamimidoylnaphthalene-2-carbonyl)-[4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl]sulfamoyl]acetic acid
• SMILES: [H]/N=C(\N)c1ccc2ccc(C(=O)N(c3ccc(OC4CCN(/C(C)=N/[H])CC4)cc3)S(=O)(=O)CC(=O)O)cc2c1
• InChI: InChI=1S/C27H29N5O6S/c1-17(28)31-12-10-24(11-13-31)38-23-8-6-22(7-9-23)32(39(36,37)16-25(33)34)27(35)20-5-3-18-2-4-19(26(29)30)14-21(18)15-20/h2-9,14-15,24,28H,10-13,16H2,1H3,(H3,29,30)(H,33,34)/b28-17+
• InChIKey: BXNJKVRXHFBUIB-OGLMXYFKSA-N
• XLogP: 3.03
• TPSA: 177.94 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.63
LogP ≤ 5	3.03
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-[(7-carbamimidoylnaphthalene-2-carbonyl)-[4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl]sulfamoyl]acetic acid?

The IUPAC name of 2-[(7-carbamimidoylnaphthalene-2-carbonyl)-[4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl]sulfamoyl]acetic acid (CID 67597449) is 2-[(7-carbamimidoylnaphthalene-2-carbonyl)-[4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl]sulfamoyl]acetic acid.

What is the SMILES notation for 2-[(7-carbamimidoylnaphthalene-2-carbonyl)-[4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl]sulfamoyl]acetic acid?

The canonical SMILES for 2-[(7-carbamimidoylnaphthalene-2-carbonyl)-[4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl]sulfamoyl]acetic acid is [H]/N=C(\N)c1ccc2ccc(C(=O)N(c3ccc(OC4CCN(/C(C)=N/[H])CC4)cc3)S(=O)(=O)CC(=O)O)cc2c1.

What is the InChIKey of 2-[(7-carbamimidoylnaphthalene-2-carbonyl)-[4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl]sulfamoyl]acetic acid?

The InChIKey is BXNJKVRXHFBUIB-OGLMXYFKSA-N. The full InChI is InChI=1S/C27H29N5O6S/c1-17(28)31-12-10-24(11-13-31)38-23-8-6-22(7-9-23)32(39(36,37)16-25(33)34)27(35)20-5-3-18-2-4-19(26(29)30)14-21(18)15-20/h2-9,14-15,24,28H,10-13,16H2,1H3,(H3,29,30)(H,33,34)/b28-17+.

What are the key properties of 2-[(7-carbamimidoylnaphthalene-2-carbonyl)-[4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl]sulfamoyl]acetic acid?

2-[(7-carbamimidoylnaphthalene-2-carbonyl)-[4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl]sulfamoyl]acetic acid has a molecular weight of 551.63 g/mol, XLogP of 3.03, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(7-carbamimidoylnaphthalene-2-carbonyl)-[4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl]sulfamoyl]acetic acid is sourced from PubChem (CID 67597449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).