ethyl 2-[[(E)-3-(3-carbamimidoylphenyl)prop-2-enyl]-[3-chloro-4-[1-(2,3,5,6-tetrafluoro-4-pyridinyl)piperidin-4-yl]oxyphenyl]sulfamoyl]acetate

C30H30ClF4N5O5S — CID 22181164

About ethyl 2-[[(E)-3-(3-carbamimidoylphenyl)prop-2-enyl]-[3-chloro-4-[1-(2,3,5,6-tetrafluoro-4-pyridinyl)piperidin-4-yl]oxyphenyl]sulfamoyl]acetate

ethyl 2-[[(E)-3-(3-carbamimidoylphenyl)prop-2-enyl]-[3-chloro-4-[1-(2,3,5,6-tetrafluoro-4-pyridinyl)piperidin-4-yl]oxyphenyl]sulfamoyl]acetate (PubChem CID 22181164) has the molecular formula C30H30ClF4N5O5S and a molecular weight of 684.11 g/mol. Its IUPAC name is ethyl 2-[[(E)-3-(3-carbamimidoylphenyl)prop-2-enyl]-[3-chloro-4-[1-(2,3,5,6-tetrafluoro-4-pyridinyl)piperidin-4-yl]oxyphenyl]sulfamoyl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[[(E)-3-(3-carbamimidoylphenyl)prop-2-enyl]-[3-chloro-4-[1-(2,3,5,6-tetrafluoro-4-pyridinyl)piperidin-4-yl]oxyphenyl]sulfamoyl]acetate
• PubChem CID: 22181164
• Molecular Formula: C30H30ClF4N5O5S
• Molecular Weight: 684.11 g/mol
• Exact Mass: 683.16
• IUPAC Name: ethyl 2-[[(E)-3-(3-carbamimidoylphenyl)prop-2-enyl]-[3-chloro-4-[1-(2,3,5,6-tetrafluoro-4-pyridinyl)piperidin-4-yl]oxyphenyl]sulfamoyl]acetate
• SMILES: [H]/N=C(\N)c1cccc(/C=C/CN(c2ccc(OC3CCN(c4c(F)c(F)nc(F)c4F)CC3)c(Cl)c2)S(=O)(=O)CC(=O)OCC)c1
• InChI: InChI=1S/C30H30ClF4N5O5S/c1-2-44-24(41)17-46(42,43)40(12-4-6-18-5-3-7-19(15-18)30(36)37)20-8-9-23(22(31)16-20)45-21-10-13-39(14-11-21)27-25(32)28(34)38-29(35)26(27)33/h3-9,15-16,21H,2,10-14,17H2,1H3,(H3,36,37)/b6-4+
• InChIKey: ZCJMHVRIECGPFX-GQCTYLIASA-N
• XLogP: 5.04
• TPSA: 138.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	684.11
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'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-(2,3,5,6-tetrafluoro-4-pyridinyl)piperidin-4-yl]oxyphenyl]sulfamoyl]acetate?

The IUPAC name of ethyl 2-[[(E)-3-(3-carbamimidoylphenyl)prop-2-enyl]-[3-chloro-4-[1-(2,3,5,6-tetrafluoro-4-pyridinyl)piperidin-4-yl]oxyphenyl]sulfamoyl]acetate (CID 22181164) is ethyl 2-[[(E)-3-(3-carbamimidoylphenyl)prop-2-enyl]-[3-chloro-4-[1-(2,3,5,6-tetrafluoro-4-pyridinyl)piperidin-4-yl]oxyphenyl]sulfamoyl]acetate.

What is the SMILES notation for ethyl 2-[[(E)-3-(3-carbamimidoylphenyl)prop-2-enyl]-[3-chloro-4-[1-(2,3,5,6-tetrafluoro-4-pyridinyl)piperidin-4-yl]oxyphenyl]sulfamoyl]acetate?

The canonical SMILES for ethyl 2-[[(E)-3-(3-carbamimidoylphenyl)prop-2-enyl]-[3-chloro-4-[1-(2,3,5,6-tetrafluoro-4-pyridinyl)piperidin-4-yl]oxyphenyl]sulfamoyl]acetate is [H]/N=C(\N)c1cccc(/C=C/CN(c2ccc(OC3CCN(c4c(F)c(F)nc(F)c4F)CC3)c(Cl)c2)S(=O)(=O)CC(=O)OCC)c1.

What is the InChIKey of ethyl 2-[[(E)-3-(3-carbamimidoylphenyl)prop-2-enyl]-[3-chloro-4-[1-(2,3,5,6-tetrafluoro-4-pyridinyl)piperidin-4-yl]oxyphenyl]sulfamoyl]acetate?

The InChIKey is ZCJMHVRIECGPFX-GQCTYLIASA-N. The full InChI is InChI=1S/C30H30ClF4N5O5S/c1-2-44-24(41)17-46(42,43)40(12-4-6-18-5-3-7-19(15-18)30(36)37)20-8-9-23(22(31)16-20)45-21-10-13-39(14-11-21)27-25(32)28(34)38-29(35)26(27)33/h3-9,15-16,21H,2,10-14,17H2,1H3,(H3,36,37)/b6-4+.

What are the key properties of ethyl 2-[[(E)-3-(3-carbamimidoylphenyl)prop-2-enyl]-[3-chloro-4-[1-(2,3,5,6-tetrafluoro-4-pyridinyl)piperidin-4-yl]oxyphenyl]sulfamoyl]acetate?

ethyl 2-[[(E)-3-(3-carbamimidoylphenyl)prop-2-enyl]-[3-chloro-4-[1-(2,3,5,6-tetrafluoro-4-pyridinyl)piperidin-4-yl]oxyphenyl]sulfamoyl]acetate has a molecular weight of 684.11 g/mol, XLogP of 5.04, 12 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]-[3-chloro-4-[1-(2,3,5,6-tetrafluoro-4-pyridinyl)piperidin-4-yl]oxyphenyl]sulfamoyl]acetate is sourced from PubChem (CID 22181164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).