ethyl 2-[[(E)-3-(3-carbamimidoylphenyl)prop-2-enyl]-[3-chloro-4-(1-methanimidoylpiperidin-4-yl)oxyphenyl]sulfinamoyl]acetate

C26H32ClN5O4S — CID 142176448

About ethyl 2-[[(E)-3-(3-carbamimidoylphenyl)prop-2-enyl]-[3-chloro-4-(1-methanimidoylpiperidin-4-yl)oxyphenyl]sulfinamoyl]acetate

ethyl 2-[[(E)-3-(3-carbamimidoylphenyl)prop-2-enyl]-[3-chloro-4-(1-methanimidoylpiperidin-4-yl)oxyphenyl]sulfinamoyl]acetate (PubChem CID 142176448) has the molecular formula C26H32ClN5O4S and a molecular weight of 546.09 g/mol. Its IUPAC name is ethyl 2-[[(E)-3-(3-carbamimidoylphenyl)prop-2-enyl]-[3-chloro-4-(1-methanimidoylpiperidin-4-yl)oxyphenyl]sulfinamoyl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[[(E)-3-(3-carbamimidoylphenyl)prop-2-enyl]-[3-chloro-4-(1-methanimidoylpiperidin-4-yl)oxyphenyl]sulfinamoyl]acetate
• PubChem CID: 142176448
• Molecular Formula: C26H32ClN5O4S
• Molecular Weight: 546.09 g/mol
• Exact Mass: 545.19
• IUPAC Name: ethyl 2-[[(E)-3-(3-carbamimidoylphenyl)prop-2-enyl]-[3-chloro-4-(1-methanimidoylpiperidin-4-yl)oxyphenyl]sulfinamoyl]acetate
• SMILES: [H]/N=C(\N)c1cccc(/C=C/CN(c2ccc(OC3CCN(/C=N/[H])CC3)c(Cl)c2)S(=O)CC(=O)OCC)c1
• InChI: InChI=1S/C26H32ClN5O4S/c1-2-35-25(33)17-37(34)32(12-4-6-19-5-3-7-20(15-19)26(29)30)21-8-9-24(23(27)16-21)36-22-10-13-31(18-28)14-11-22/h3-9,15-16,18,22,28H,2,10-14,17H2,1H3,(H3,29,30)/b6-4+,28-18+
• InChIKey: WMOWCDSDDCDOLK-XYBZFLIYSA-N
• XLogP: 3.82
• TPSA: 132.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.09
LogP ≤ 5	3.82
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 ethyl 2-[[(E)-3-(3-carbamimidoylphenyl)prop-2-enyl]-[3-chloro-4-(1-methanimidoylpiperidin-4-yl)oxyphenyl]sulfinamoyl]acetate?

The IUPAC name of ethyl 2-[[(E)-3-(3-carbamimidoylphenyl)prop-2-enyl]-[3-chloro-4-(1-methanimidoylpiperidin-4-yl)oxyphenyl]sulfinamoyl]acetate (CID 142176448) is ethyl 2-[[(E)-3-(3-carbamimidoylphenyl)prop-2-enyl]-[3-chloro-4-(1-methanimidoylpiperidin-4-yl)oxyphenyl]sulfinamoyl]acetate.

What is the SMILES notation for ethyl 2-[[(E)-3-(3-carbamimidoylphenyl)prop-2-enyl]-[3-chloro-4-(1-methanimidoylpiperidin-4-yl)oxyphenyl]sulfinamoyl]acetate?

The canonical SMILES for ethyl 2-[[(E)-3-(3-carbamimidoylphenyl)prop-2-enyl]-[3-chloro-4-(1-methanimidoylpiperidin-4-yl)oxyphenyl]sulfinamoyl]acetate is [H]/N=C(\N)c1cccc(/C=C/CN(c2ccc(OC3CCN(/C=N/[H])CC3)c(Cl)c2)S(=O)CC(=O)OCC)c1.

What is the InChIKey of ethyl 2-[[(E)-3-(3-carbamimidoylphenyl)prop-2-enyl]-[3-chloro-4-(1-methanimidoylpiperidin-4-yl)oxyphenyl]sulfinamoyl]acetate?

The InChIKey is WMOWCDSDDCDOLK-XYBZFLIYSA-N. The full InChI is InChI=1S/C26H32ClN5O4S/c1-2-35-25(33)17-37(34)32(12-4-6-19-5-3-7-20(15-19)26(29)30)21-8-9-24(23(27)16-21)36-22-10-13-31(18-28)14-11-22/h3-9,15-16,18,22,28H,2,10-14,17H2,1H3,(H3,29,30)/b6-4+,28-18+.

What are the key properties of ethyl 2-[[(E)-3-(3-carbamimidoylphenyl)prop-2-enyl]-[3-chloro-4-(1-methanimidoylpiperidin-4-yl)oxyphenyl]sulfinamoyl]acetate?

ethyl 2-[[(E)-3-(3-carbamimidoylphenyl)prop-2-enyl]-[3-chloro-4-(1-methanimidoylpiperidin-4-yl)oxyphenyl]sulfinamoyl]acetate has a molecular weight of 546.09 g/mol, XLogP of 3.82, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[(E)-3-(3-carbamimidoylphenyl)prop-2-enyl]-[3-chloro-4-(1-methanimidoylpiperidin-4-yl)oxyphenyl]sulfinamoyl]acetate is sourced from PubChem (CID 142176448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).