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

C26H32ClN5O5S — CID 22181003

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

2-[[(E)-3-(3-carbamimidoylphenyl)prop-2-enyl]-[2-chloro-4-(1-propanimidoylpiperidin-4-yl)oxyphenyl]sulfamoyl]acetic acid (PubChem CID 22181003) has the molecular formula C26H32ClN5O5S and a molecular weight of 562.09 g/mol. Its IUPAC name is 2-[[(E)-3-(3-carbamimidoylphenyl)prop-2-enyl]-[2-chloro-4-(1-propanimidoylpiperidin-4-yl)oxyphenyl]sulfamoyl]acetic acid.

Molecular Properties

• Compound Name: 2-[[(E)-3-(3-carbamimidoylphenyl)prop-2-enyl]-[2-chloro-4-(1-propanimidoylpiperidin-4-yl)oxyphenyl]sulfamoyl]acetic acid
• PubChem CID: 22181003
• Molecular Formula: C26H32ClN5O5S
• Molecular Weight: 562.09 g/mol
• Exact Mass: 561.18
• IUPAC Name: 2-[[(E)-3-(3-carbamimidoylphenyl)prop-2-enyl]-[2-chloro-4-(1-propanimidoylpiperidin-4-yl)oxyphenyl]sulfamoyl]acetic acid
• SMILES: [H]/N=C(\N)c1cccc(/C=C/CN(c2ccc(OC3CCN(/C(CC)=N/[H])CC3)cc2Cl)S(=O)(=O)CC(=O)O)c1
• InChI: InChI=1S/C26H32ClN5O5S/c1-2-24(28)31-13-10-20(11-14-31)37-21-8-9-23(22(27)16-21)32(38(35,36)17-25(33)34)12-4-6-18-5-3-7-19(15-18)26(29)30/h3-9,15-16,20,28H,2,10-14,17H2,1H3,(H3,29,30)(H,33,34)/b6-4+,28-24+
• InChIKey: MLWJDRPYARKRRP-SQPLKZJSSA-N
• XLogP: 3.79
• TPSA: 160.87 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.09
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	4
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-[[(E)-3-(3-carbamimidoylphenyl)prop-2-enyl]-[2-chloro-4-(1-propanimidoylpiperidin-4-yl)oxyphenyl]sulfamoyl]acetic acid?

The IUPAC name of 2-[[(E)-3-(3-carbamimidoylphenyl)prop-2-enyl]-[2-chloro-4-(1-propanimidoylpiperidin-4-yl)oxyphenyl]sulfamoyl]acetic acid (CID 22181003) is 2-[[(E)-3-(3-carbamimidoylphenyl)prop-2-enyl]-[2-chloro-4-(1-propanimidoylpiperidin-4-yl)oxyphenyl]sulfamoyl]acetic acid.

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

The canonical SMILES for 2-[[(E)-3-(3-carbamimidoylphenyl)prop-2-enyl]-[2-chloro-4-(1-propanimidoylpiperidin-4-yl)oxyphenyl]sulfamoyl]acetic acid is [H]/N=C(\N)c1cccc(/C=C/CN(c2ccc(OC3CCN(/C(CC)=N/[H])CC3)cc2Cl)S(=O)(=O)CC(=O)O)c1.

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

The InChIKey is MLWJDRPYARKRRP-SQPLKZJSSA-N. The full InChI is InChI=1S/C26H32ClN5O5S/c1-2-24(28)31-13-10-20(11-14-31)37-21-8-9-23(22(27)16-21)32(38(35,36)17-25(33)34)12-4-6-18-5-3-7-19(15-18)26(29)30/h3-9,15-16,20,28H,2,10-14,17H2,1H3,(H3,29,30)(H,33,34)/b6-4+,28-24+.

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

2-[[(E)-3-(3-carbamimidoylphenyl)prop-2-enyl]-[2-chloro-4-(1-propanimidoylpiperidin-4-yl)oxyphenyl]sulfamoyl]acetic acid has a molecular weight of 562.09 g/mol, XLogP of 3.79, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(E)-3-(3-carbamimidoylphenyl)prop-2-enyl]-[2-chloro-4-(1-propanimidoylpiperidin-4-yl)oxyphenyl]sulfamoyl]acetic acid is sourced from PubChem (CID 22181003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).