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

C28H37Cl3N4O5S — CID 10146184

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

2-[[(E)-3-(3-carbamimidoylphenyl)prop-2-enyl]-[3-chloro-4-(1-cyclopentylpiperidin-4-yl)oxyphenyl]sulfamoyl]acetic acid;dihydrochloride (PubChem CID 10146184) has the molecular formula C28H37Cl3N4O5S and a molecular weight of 648.05 g/mol. Its IUPAC name is 2-[[(E)-3-(3-carbamimidoylphenyl)prop-2-enyl]-[3-chloro-4-(1-cyclopentylpiperidin-4-yl)oxyphenyl]sulfamoyl]acetic acid;dihydrochloride.

Molecular Properties

• Compound Name: 2-[[(E)-3-(3-carbamimidoylphenyl)prop-2-enyl]-[3-chloro-4-(1-cyclopentylpiperidin-4-yl)oxyphenyl]sulfamoyl]acetic acid;dihydrochloride
• PubChem CID: 10146184
• Molecular Formula: C28H37Cl3N4O5S
• Molecular Weight: 648.05 g/mol
• Exact Mass: 646.16
• IUPAC Name: 2-[[(E)-3-(3-carbamimidoylphenyl)prop-2-enyl]-[3-chloro-4-(1-cyclopentylpiperidin-4-yl)oxyphenyl]sulfamoyl]acetic acid;dihydrochloride
• SMILES: Cl.Cl.[H]/N=C(\N)c1cccc(/C=C/CN(c2ccc(OC3CCN(C4CCCC4)CC3)c(Cl)c2)S(=O)(=O)CC(=O)O)c1
• InChI: InChI=1S/C28H35ClN4O5S.2ClH/c29-25-18-23(10-11-26(25)38-24-12-15-32(16-13-24)22-8-1-2-9-22)33(39(36,37)19-27(34)35)14-4-6-20-5-3-7-21(17-20)28(30)31;;/h3-7,10-11,17-18,22,24H,1-2,8-9,12-16,19H2,(H3,30,31)(H,34,35);2*1H/b6-4+
• InChIKey: KDRUQOZJDIIDLE-SLNOCBGISA-N
• XLogP: 5.19
• TPSA: 137.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.05
LogP ≤ 5	5.19
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-[[(E)-3-(3-carbamimidoylphenyl)prop-2-enyl]-[3-chloro-4-(1-cyclopentylpiperidin-4-yl)oxyphenyl]sulfamoyl]acetic acid;dihydrochloride?

The IUPAC name of 2-[[(E)-3-(3-carbamimidoylphenyl)prop-2-enyl]-[3-chloro-4-(1-cyclopentylpiperidin-4-yl)oxyphenyl]sulfamoyl]acetic acid;dihydrochloride (CID 10146184) is 2-[[(E)-3-(3-carbamimidoylphenyl)prop-2-enyl]-[3-chloro-4-(1-cyclopentylpiperidin-4-yl)oxyphenyl]sulfamoyl]acetic acid;dihydrochloride.

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

The canonical SMILES for 2-[[(E)-3-(3-carbamimidoylphenyl)prop-2-enyl]-[3-chloro-4-(1-cyclopentylpiperidin-4-yl)oxyphenyl]sulfamoyl]acetic acid;dihydrochloride is Cl.Cl.[H]/N=C(\N)c1cccc(/C=C/CN(c2ccc(OC3CCN(C4CCCC4)CC3)c(Cl)c2)S(=O)(=O)CC(=O)O)c1.

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

The InChIKey is KDRUQOZJDIIDLE-SLNOCBGISA-N. The full InChI is InChI=1S/C28H35ClN4O5S.2ClH/c29-25-18-23(10-11-26(25)38-24-12-15-32(16-13-24)22-8-1-2-9-22)33(39(36,37)19-27(34)35)14-4-6-20-5-3-7-21(17-20)28(30)31;;/h3-7,10-11,17-18,22,24H,1-2,8-9,12-16,19H2,(H3,30,31)(H,34,35);2*1H/b6-4+;;.

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

2-[[(E)-3-(3-carbamimidoylphenyl)prop-2-enyl]-[3-chloro-4-(1-cyclopentylpiperidin-4-yl)oxyphenyl]sulfamoyl]acetic acid;dihydrochloride has a molecular weight of 648.05 g/mol, XLogP of 5.19, 11 rotatable bonds, 3 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]-[3-chloro-4-(1-cyclopentylpiperidin-4-yl)oxyphenyl]sulfamoyl]acetic acid;dihydrochloride is sourced from PubChem (CID 10146184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).