ethyl 2-[[(E)-3-(3-carbamimidoylphenyl)prop-2-enyl]-[4-(1-ethanimidoylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]sulfamoyl]acetate;dihydrochloride

C28H36Cl2F3N5O5S — CID 18542664

IUPACethyl 2-[[(E)-3-(3-carbamimidoylphenyl)prop-2-enyl]-[4-(1-ethanimidoylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]sulfamoyl]acetate;dihydrochloride
SMILESCl.Cl.[H]/N=C(\N)c1cccc(/C=C/CN(c2ccc(OC3CCN(/C(C)=N/[H])CC3)c(C(F)(F)F)c2)S(=O)(=O)CC(=O)OCC)c1
InChIInChI=1S/C28H34F3N5O5S.2ClH/c1-3-40-26(37)18-42(38,39)36(13-5-7-20-6-4-8-21(16-20)27(33)34)22-9-10-25(24(17-22)28(29,30)31)41-23-11-14-35(15-12-23)19(2)32;;/h4-10,16-17,23,32H,3,11-15,18H2,1-2H3,(H3,33,34);2*1H/b7-5+,32-19+;;
InChIKeyRGOBRFGOKYFSKT-BRORTFIESA-N
MW682.59 g/mol
LogP5.09
Rot. Bonds11

About ethyl 2-[[(E)-3-(3-carbamimidoylphenyl)prop-2-enyl]-[4-(1-ethanimidoylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]sulfamoyl]acetate;dihydrochloride

ethyl 2-[[(E)-3-(3-carbamimidoylphenyl)prop-2-enyl]-[4-(1-ethanimidoylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]sulfamoyl]acetate;dihydrochloride (PubChem CID 18542664) has the molecular formula C28H36Cl2F3N5O5S and a molecular weight of 682.59 g/mol. Its IUPAC name is ethyl 2-[[(E)-3-(3-carbamimidoylphenyl)prop-2-enyl]-[4-(1-ethanimidoylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]sulfamoyl]acetate;dihydrochloride.

Molecular Properties

Compound Nameethyl 2-[[(E)-3-(3-carbamimidoylphenyl)prop-2-enyl]-[4-(1-ethanimidoylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]sulfamoyl]acetate;dihydrochloride
PubChem CID18542664
Molecular FormulaC28H36Cl2F3N5O5S
Molecular Weight682.59 g/mol
Exact Mass681.18
IUPAC Nameethyl 2-[[(E)-3-(3-carbamimidoylphenyl)prop-2-enyl]-[4-(1-ethanimidoylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]sulfamoyl]acetate;dihydrochloride
SMILESCl.Cl.[H]/N=C(\N)c1cccc(/C=C/CN(c2ccc(OC3CCN(/C(C)=N/[H])CC3)c(C(F)(F)F)c2)S(=O)(=O)CC(=O)OCC)c1
InChIInChI=1S/C28H34F3N5O5S.2ClH/c1-3-40-26(37)18-42(38,39)36(13-5-7-20-6-4-8-21(16-20)27(33)34)22-9-10-25(24(17-22)28(29,30)31)41-23-11-14-35(15-12-23)19(2)32;;/h4-10,16-17,23,32H,3,11-15,18H2,1-2H3,(H3,33,34);2*1H/b7-5+,32-19+;;
InChIKeyRGOBRFGOKYFSKT-BRORTFIESA-N
XLogP5.09
TPSA149.87 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.59
LogP ≤ 55.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze ethyl 2-[[(E)-3-(3-carbamimidoylphenyl)prop-2-enyl]-[4-(1-ethanimidoylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]sulfamoyl]acetate;dihydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(E)-3-(3-carbamimidoylphenyl)prop-2-enyl]-[4-(1-ethanimidoylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]sulfamoyl]acetate;dihydrochloride?
The IUPAC name of ethyl 2-[[(E)-3-(3-carbamimidoylphenyl)prop-2-enyl]-[4-(1-ethanimidoylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]sulfamoyl]acetate;dihydrochloride (CID 18542664) is ethyl 2-[[(E)-3-(3-carbamimidoylphenyl)prop-2-enyl]-[4-(1-ethanimidoylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]sulfamoyl]acetate;dihydrochloride.
What is the SMILES notation for ethyl 2-[[(E)-3-(3-carbamimidoylphenyl)prop-2-enyl]-[4-(1-ethanimidoylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]sulfamoyl]acetate;dihydrochloride?
The canonical SMILES for ethyl 2-[[(E)-3-(3-carbamimidoylphenyl)prop-2-enyl]-[4-(1-ethanimidoylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]sulfamoyl]acetate;dihydrochloride is Cl.Cl.[H]/N=C(\N)c1cccc(/C=C/CN(c2ccc(OC3CCN(/C(C)=N/[H])CC3)c(C(F)(F)F)c2)S(=O)(=O)CC(=O)OCC)c1.
What is the InChIKey of ethyl 2-[[(E)-3-(3-carbamimidoylphenyl)prop-2-enyl]-[4-(1-ethanimidoylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]sulfamoyl]acetate;dihydrochloride?
The InChIKey is RGOBRFGOKYFSKT-BRORTFIESA-N. The full InChI is InChI=1S/C28H34F3N5O5S.2ClH/c1-3-40-26(37)18-42(38,39)36(13-5-7-20-6-4-8-21(16-20)27(33)34)22-9-10-25(24(17-22)28(29,30)31)41-23-11-14-35(15-12-23)19(2)32;;/h4-10,16-17,23,32H,3,11-15,18H2,1-2H3,(H3,33,34);2*1H/b7-5+,32-19+;;.
What are the key properties of ethyl 2-[[(E)-3-(3-carbamimidoylphenyl)prop-2-enyl]-[4-(1-ethanimidoylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]sulfamoyl]acetate;dihydrochloride?
ethyl 2-[[(E)-3-(3-carbamimidoylphenyl)prop-2-enyl]-[4-(1-ethanimidoylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]sulfamoyl]acetate;dihydrochloride has a molecular weight of 682.59 g/mol, XLogP of 5.09, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(E)-3-(3-carbamimidoylphenyl)prop-2-enyl]-[4-(1-ethanimidoylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]sulfamoyl]acetate;dihydrochloride is sourced from PubChem (CID 18542664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).