ethyl 2-[[(E)-3-(3-carbamimidoylphenyl)prop-2-enyl]-[4-[1-(3,4,5,6-tetrahydro-2H-azepin-7-yl)piperidin-4-yl]oxyphenyl]sulfamoyl]acetate;dihydrochloride

C31H43Cl2N5O5S — CID 22181253

About ethyl 2-[[(E)-3-(3-carbamimidoylphenyl)prop-2-enyl]-[4-[1-(3,4,5,6-tetrahydro-2H-azepin-7-yl)piperidin-4-yl]oxyphenyl]sulfamoyl]acetate;dihydrochloride

ethyl 2-[[(E)-3-(3-carbamimidoylphenyl)prop-2-enyl]-[4-[1-(3,4,5,6-tetrahydro-2H-azepin-7-yl)piperidin-4-yl]oxyphenyl]sulfamoyl]acetate;dihydrochloride (PubChem CID 22181253) has the molecular formula C31H43Cl2N5O5S and a molecular weight of 668.69 g/mol. Its IUPAC name is ethyl 2-[[(E)-3-(3-carbamimidoylphenyl)prop-2-enyl]-[4-[1-(3,4,5,6-tetrahydro-2H-azepin-7-yl)piperidin-4-yl]oxyphenyl]sulfamoyl]acetate;dihydrochloride.

Molecular Properties

• Compound Name: ethyl 2-[[(E)-3-(3-carbamimidoylphenyl)prop-2-enyl]-[4-[1-(3,4,5,6-tetrahydro-2H-azepin-7-yl)piperidin-4-yl]oxyphenyl]sulfamoyl]acetate;dihydrochloride
• PubChem CID: 22181253
• Molecular Formula: C31H43Cl2N5O5S
• Molecular Weight: 668.69 g/mol
• Exact Mass: 667.24
• IUPAC Name: ethyl 2-[[(E)-3-(3-carbamimidoylphenyl)prop-2-enyl]-[4-[1-(3,4,5,6-tetrahydro-2H-azepin-7-yl)piperidin-4-yl]oxyphenyl]sulfamoyl]acetate;dihydrochloride
• SMILES: Cl.Cl.[H]/N=C(\N)c1cccc(/C=C/CN(c2ccc(OC3CCN(C4=NCCCCC4)CC3)cc2)S(=O)(=O)CC(=O)OCC)c1
• InChI: InChI=1S/C31H41N5O5S.2ClH/c1-2-40-30(37)23-42(38,39)36(19-7-9-24-8-6-10-25(22-24)31(32)33)26-12-14-27(15-13-26)41-28-16-20-35(21-17-28)29-11-4-3-5-18-34-29;;/h6-10,12-15,22,28H,2-5,11,16-21,23H2,1H3,(H3,32,33);2*1H/b9-7+
• InChIKey: WXGYTWGEBZWLCU-OJYIHNBOSA-N
• XLogP: 5.04
• TPSA: 138.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	668.69
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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 ethyl 2-[[(E)-3-(3-carbamimidoylphenyl)prop-2-enyl]-[4-[1-(3,4,5,6-tetrahydro-2H-azepin-7-yl)piperidin-4-yl]oxyphenyl]sulfamoyl]acetate;dihydrochloride?

The IUPAC name of ethyl 2-[[(E)-3-(3-carbamimidoylphenyl)prop-2-enyl]-[4-[1-(3,4,5,6-tetrahydro-2H-azepin-7-yl)piperidin-4-yl]oxyphenyl]sulfamoyl]acetate;dihydrochloride (CID 22181253) is ethyl 2-[[(E)-3-(3-carbamimidoylphenyl)prop-2-enyl]-[4-[1-(3,4,5,6-tetrahydro-2H-azepin-7-yl)piperidin-4-yl]oxyphenyl]sulfamoyl]acetate;dihydrochloride.

What is the SMILES notation for ethyl 2-[[(E)-3-(3-carbamimidoylphenyl)prop-2-enyl]-[4-[1-(3,4,5,6-tetrahydro-2H-azepin-7-yl)piperidin-4-yl]oxyphenyl]sulfamoyl]acetate;dihydrochloride?

The canonical SMILES for ethyl 2-[[(E)-3-(3-carbamimidoylphenyl)prop-2-enyl]-[4-[1-(3,4,5,6-tetrahydro-2H-azepin-7-yl)piperidin-4-yl]oxyphenyl]sulfamoyl]acetate;dihydrochloride is Cl.Cl.[H]/N=C(\N)c1cccc(/C=C/CN(c2ccc(OC3CCN(C4=NCCCCC4)CC3)cc2)S(=O)(=O)CC(=O)OCC)c1.

What is the InChIKey of ethyl 2-[[(E)-3-(3-carbamimidoylphenyl)prop-2-enyl]-[4-[1-(3,4,5,6-tetrahydro-2H-azepin-7-yl)piperidin-4-yl]oxyphenyl]sulfamoyl]acetate;dihydrochloride?

The InChIKey is WXGYTWGEBZWLCU-OJYIHNBOSA-N. The full InChI is InChI=1S/C31H41N5O5S.2ClH/c1-2-40-30(37)23-42(38,39)36(19-7-9-24-8-6-10-25(22-24)31(32)33)26-12-14-27(15-13-26)41-28-16-20-35(21-17-28)29-11-4-3-5-18-34-29;;/h6-10,12-15,22,28H,2-5,11,16-21,23H2,1H3,(H3,32,33);2*1H/b9-7+;;.

What are the key properties of ethyl 2-[[(E)-3-(3-carbamimidoylphenyl)prop-2-enyl]-[4-[1-(3,4,5,6-tetrahydro-2H-azepin-7-yl)piperidin-4-yl]oxyphenyl]sulfamoyl]acetate;dihydrochloride?

ethyl 2-[[(E)-3-(3-carbamimidoylphenyl)prop-2-enyl]-[4-[1-(3,4,5,6-tetrahydro-2H-azepin-7-yl)piperidin-4-yl]oxyphenyl]sulfamoyl]acetate;dihydrochloride has a molecular weight of 668.69 g/mol, XLogP of 5.04, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[(E)-3-(3-carbamimidoylphenyl)prop-2-enyl]-[4-[1-(3,4,5,6-tetrahydro-2H-azepin-7-yl)piperidin-4-yl]oxyphenyl]sulfamoyl]acetate;dihydrochloride is sourced from PubChem (CID 22181253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).