ethyl 2-[[(E)-3-(3-carbamimidoylphenyl)prop-2-enyl]-[3-carbamoyl-4-(1-ethanimidoylpiperidin-4-yl)oxy-5-methylphenyl]sulfamoyl]acetate;dihydrochloride

C29H40Cl2N6O6S — CID 18542803

IUPACethyl 2-[[(E)-3-(3-carbamimidoylphenyl)prop-2-enyl]-[3-carbamoyl-4-(1-ethanimidoylpiperidin-4-yl)oxy-5-methylphenyl]sulfamoyl]acetate;dihydrochloride
SMILESCl.Cl.[H]/N=C(\N)c1cccc(/C=C/CN(c2cc(C)c(OC3CCN(/C(C)=N/[H])CC3)c(C(N)=O)c2)S(=O)(=O)CC(=O)OCC)c1
InChIInChI=1S/C29H38N6O6S.2ClH/c1-4-40-26(36)18-42(38,39)35(12-6-8-21-7-5-9-22(16-21)28(31)32)23-15-19(2)27(25(17-23)29(33)37)41-24-10-13-34(14-11-24)20(3)30;;/h5-9,15-17,24,30H,4,10-14,18H2,1-3H3,(H3,31,32)(H2,33,37);2*1H/b8-6+,30-20+;;
InChIKeySDDWWMCDDFVVQT-NPOOLVEASA-N
MW671.65 g/mol
LogP3.47
Rot. Bonds12

About ethyl 2-[[(E)-3-(3-carbamimidoylphenyl)prop-2-enyl]-[3-carbamoyl-4-(1-ethanimidoylpiperidin-4-yl)oxy-5-methylphenyl]sulfamoyl]acetate;dihydrochloride

ethyl 2-[[(E)-3-(3-carbamimidoylphenyl)prop-2-enyl]-[3-carbamoyl-4-(1-ethanimidoylpiperidin-4-yl)oxy-5-methylphenyl]sulfamoyl]acetate;dihydrochloride (PubChem CID 18542803) has the molecular formula C29H40Cl2N6O6S and a molecular weight of 671.65 g/mol. Its IUPAC name is ethyl 2-[[(E)-3-(3-carbamimidoylphenyl)prop-2-enyl]-[3-carbamoyl-4-(1-ethanimidoylpiperidin-4-yl)oxy-5-methylphenyl]sulfamoyl]acetate;dihydrochloride.

Molecular Properties

Compound Nameethyl 2-[[(E)-3-(3-carbamimidoylphenyl)prop-2-enyl]-[3-carbamoyl-4-(1-ethanimidoylpiperidin-4-yl)oxy-5-methylphenyl]sulfamoyl]acetate;dihydrochloride
PubChem CID18542803
Molecular FormulaC29H40Cl2N6O6S
Molecular Weight671.65 g/mol
Exact Mass670.21
IUPAC Nameethyl 2-[[(E)-3-(3-carbamimidoylphenyl)prop-2-enyl]-[3-carbamoyl-4-(1-ethanimidoylpiperidin-4-yl)oxy-5-methylphenyl]sulfamoyl]acetate;dihydrochloride
SMILESCl.Cl.[H]/N=C(\N)c1cccc(/C=C/CN(c2cc(C)c(OC3CCN(/C(C)=N/[H])CC3)c(C(N)=O)c2)S(=O)(=O)CC(=O)OCC)c1
InChIInChI=1S/C29H38N6O6S.2ClH/c1-4-40-26(36)18-42(38,39)35(12-6-8-21-7-5-9-22(16-21)28(31)32)23-15-19(2)27(25(17-23)29(33)37)41-24-10-13-34(14-11-24)20(3)30;;/h5-9,15-17,24,30H,4,10-14,18H2,1-3H3,(H3,31,32)(H2,33,37);2*1H/b8-6+,30-20+;;
InChIKeySDDWWMCDDFVVQT-NPOOLVEASA-N
XLogP3.47
TPSA192.96 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500671.65
LogP ≤ 53.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(E)-3-(3-carbamimidoylphenyl)prop-2-enyl]-[3-carbamoyl-4-(1-ethanimidoylpiperidin-4-yl)oxy-5-methylphenyl]sulfamoyl]acetate;dihydrochloride?
The IUPAC name of ethyl 2-[[(E)-3-(3-carbamimidoylphenyl)prop-2-enyl]-[3-carbamoyl-4-(1-ethanimidoylpiperidin-4-yl)oxy-5-methylphenyl]sulfamoyl]acetate;dihydrochloride (CID 18542803) is ethyl 2-[[(E)-3-(3-carbamimidoylphenyl)prop-2-enyl]-[3-carbamoyl-4-(1-ethanimidoylpiperidin-4-yl)oxy-5-methylphenyl]sulfamoyl]acetate;dihydrochloride.
What is the SMILES notation for ethyl 2-[[(E)-3-(3-carbamimidoylphenyl)prop-2-enyl]-[3-carbamoyl-4-(1-ethanimidoylpiperidin-4-yl)oxy-5-methylphenyl]sulfamoyl]acetate;dihydrochloride?
The canonical SMILES for ethyl 2-[[(E)-3-(3-carbamimidoylphenyl)prop-2-enyl]-[3-carbamoyl-4-(1-ethanimidoylpiperidin-4-yl)oxy-5-methylphenyl]sulfamoyl]acetate;dihydrochloride is Cl.Cl.[H]/N=C(\N)c1cccc(/C=C/CN(c2cc(C)c(OC3CCN(/C(C)=N/[H])CC3)c(C(N)=O)c2)S(=O)(=O)CC(=O)OCC)c1.
What is the InChIKey of ethyl 2-[[(E)-3-(3-carbamimidoylphenyl)prop-2-enyl]-[3-carbamoyl-4-(1-ethanimidoylpiperidin-4-yl)oxy-5-methylphenyl]sulfamoyl]acetate;dihydrochloride?
The InChIKey is SDDWWMCDDFVVQT-NPOOLVEASA-N. The full InChI is InChI=1S/C29H38N6O6S.2ClH/c1-4-40-26(36)18-42(38,39)35(12-6-8-21-7-5-9-22(16-21)28(31)32)23-15-19(2)27(25(17-23)29(33)37)41-24-10-13-34(14-11-24)20(3)30;;/h5-9,15-17,24,30H,4,10-14,18H2,1-3H3,(H3,31,32)(H2,33,37);2*1H/b8-6+,30-20+;;.
What are the key properties of ethyl 2-[[(E)-3-(3-carbamimidoylphenyl)prop-2-enyl]-[3-carbamoyl-4-(1-ethanimidoylpiperidin-4-yl)oxy-5-methylphenyl]sulfamoyl]acetate;dihydrochloride?
ethyl 2-[[(E)-3-(3-carbamimidoylphenyl)prop-2-enyl]-[3-carbamoyl-4-(1-ethanimidoylpiperidin-4-yl)oxy-5-methylphenyl]sulfamoyl]acetate;dihydrochloride has a molecular weight of 671.65 g/mol, XLogP of 3.47, 12 rotatable bonds, 4 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-carbamoyl-4-(1-ethanimidoylpiperidin-4-yl)oxy-5-methylphenyl]sulfamoyl]acetate;dihydrochloride is sourced from PubChem (CID 18542803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).