2-[[4-(1-butylpiperidin-4-yl)oxy-3-chlorophenyl]-[(E)-3-(3-carbamimidoylphenyl)prop-2-enyl]sulfamoyl]acetic acid

C27H35ClN4O5S — CID 25179078

About 2-[[4-(1-butylpiperidin-4-yl)oxy-3-chlorophenyl]-[(E)-3-(3-carbamimidoylphenyl)prop-2-enyl]sulfamoyl]acetic acid

2-[[4-(1-butylpiperidin-4-yl)oxy-3-chlorophenyl]-[(E)-3-(3-carbamimidoylphenyl)prop-2-enyl]sulfamoyl]acetic acid (PubChem CID 25179078) has the molecular formula C27H35ClN4O5S and a molecular weight of 563.12 g/mol. Its IUPAC name is 2-[[4-(1-butylpiperidin-4-yl)oxy-3-chlorophenyl]-[(E)-3-(3-carbamimidoylphenyl)prop-2-enyl]sulfamoyl]acetic acid.

Molecular Properties

• Compound Name: 2-[[4-(1-butylpiperidin-4-yl)oxy-3-chlorophenyl]-[(E)-3-(3-carbamimidoylphenyl)prop-2-enyl]sulfamoyl]acetic acid
• PubChem CID: 25179078
• Molecular Formula: C27H35ClN4O5S
• Molecular Weight: 563.12 g/mol
• Exact Mass: 562.20
• IUPAC Name: 2-[[4-(1-butylpiperidin-4-yl)oxy-3-chlorophenyl]-[(E)-3-(3-carbamimidoylphenyl)prop-2-enyl]sulfamoyl]acetic acid
• SMILES: [H]/N=C(\N)c1cccc(/C=C/CN(c2ccc(OC3CCN(CCCC)CC3)c(Cl)c2)S(=O)(=O)CC(=O)O)c1
• InChI: InChI=1S/C27H35ClN4O5S/c1-2-3-13-31-15-11-23(12-16-31)37-25-10-9-22(18-24(25)28)32(38(35,36)19-26(33)34)14-5-7-20-6-4-8-21(17-20)27(29)30/h4-10,17-18,23H,2-3,11-16,19H2,1H3,(H3,29,30)(H,33,34)/b7-5+
• InChIKey: NXVZJXSHZDLLQU-FNORWQNLSA-N
• XLogP: 4.20
• TPSA: 137.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.12
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	3
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 2-[[4-(1-butylpiperidin-4-yl)oxy-3-chlorophenyl]-[(E)-3-(3-carbamimidoylphenyl)prop-2-enyl]sulfamoyl]acetic acid?

The IUPAC name of 2-[[4-(1-butylpiperidin-4-yl)oxy-3-chlorophenyl]-[(E)-3-(3-carbamimidoylphenyl)prop-2-enyl]sulfamoyl]acetic acid (CID 25179078) is 2-[[4-(1-butylpiperidin-4-yl)oxy-3-chlorophenyl]-[(E)-3-(3-carbamimidoylphenyl)prop-2-enyl]sulfamoyl]acetic acid.

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

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

What is the InChIKey of 2-[[4-(1-butylpiperidin-4-yl)oxy-3-chlorophenyl]-[(E)-3-(3-carbamimidoylphenyl)prop-2-enyl]sulfamoyl]acetic acid?

The InChIKey is NXVZJXSHZDLLQU-FNORWQNLSA-N. The full InChI is InChI=1S/C27H35ClN4O5S/c1-2-3-13-31-15-11-23(12-16-31)37-25-10-9-22(18-24(25)28)32(38(35,36)19-26(33)34)14-5-7-20-6-4-8-21(17-20)27(29)30/h4-10,17-18,23H,2-3,11-16,19H2,1H3,(H3,29,30)(H,33,34)/b7-5+.

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

2-[[4-(1-butylpiperidin-4-yl)oxy-3-chlorophenyl]-[(E)-3-(3-carbamimidoylphenyl)prop-2-enyl]sulfamoyl]acetic acid has a molecular weight of 563.12 g/mol, XLogP of 4.20, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-(1-butylpiperidin-4-yl)oxy-3-chlorophenyl]-[(E)-3-(3-carbamimidoylphenyl)prop-2-enyl]sulfamoyl]acetic acid is sourced from PubChem (CID 25179078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).