ethyl 2-[[3-chloro-4-(1-methylpiperidin-4-yl)oxyphenyl]-[(E)-3-[3-[(Z)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]phenyl]prop-2-enyl]sulfamoyl]acetate;dihydrochloride

C31H43Cl3N4O7S — CID 25178292

IUPACethyl 2-[[3-chloro-4-(1-methylpiperidin-4-yl)oxyphenyl]-[(E)-3-[3-[(Z)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]phenyl]prop-2-enyl]sulfamoyl]acetate;dihydrochloride
SMILESCCOC(=O)CS(=O)(=O)N(C/C=C/c1cccc(/C(N)=N/C(=O)OC(C)(C)C)c1)c1ccc(OC2CCN(C)CC2)c(Cl)c1.Cl.Cl
InChIInChI=1S/C31H41ClN4O7S.2ClH/c1-6-41-28(37)21-44(39,40)36(24-12-13-27(26(32)20-24)42-25-14-17-35(5)18-15-25)16-8-10-22-9-7-11-23(19-22)29(33)34-30(38)43-31(2,3)4;;/h7-13,19-20,25H,6,14-18,21H2,1-5H3,(H2,33,34,38);2*1H/b10-8+;;
InChIKeyYQLHQVJINLDMGT-PIHABLKOSA-N
MW722.13 g/mol
LogP5.71
Rot. Bonds11

About ethyl 2-[[3-chloro-4-(1-methylpiperidin-4-yl)oxyphenyl]-[(E)-3-[3-[(Z)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]phenyl]prop-2-enyl]sulfamoyl]acetate;dihydrochloride

ethyl 2-[[3-chloro-4-(1-methylpiperidin-4-yl)oxyphenyl]-[(E)-3-[3-[(Z)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]phenyl]prop-2-enyl]sulfamoyl]acetate;dihydrochloride (PubChem CID 25178292) has the molecular formula C31H43Cl3N4O7S and a molecular weight of 722.13 g/mol. Its IUPAC name is ethyl 2-[[3-chloro-4-(1-methylpiperidin-4-yl)oxyphenyl]-[(E)-3-[3-[(Z)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]phenyl]prop-2-enyl]sulfamoyl]acetate;dihydrochloride.

Molecular Properties

Compound Nameethyl 2-[[3-chloro-4-(1-methylpiperidin-4-yl)oxyphenyl]-[(E)-3-[3-[(Z)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]phenyl]prop-2-enyl]sulfamoyl]acetate;dihydrochloride
PubChem CID25178292
Molecular FormulaC31H43Cl3N4O7S
Molecular Weight722.13 g/mol
Exact Mass720.19
IUPAC Nameethyl 2-[[3-chloro-4-(1-methylpiperidin-4-yl)oxyphenyl]-[(E)-3-[3-[(Z)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]phenyl]prop-2-enyl]sulfamoyl]acetate;dihydrochloride
SMILESCCOC(=O)CS(=O)(=O)N(C/C=C/c1cccc(/C(N)=N/C(=O)OC(C)(C)C)c1)c1ccc(OC2CCN(C)CC2)c(Cl)c1.Cl.Cl
InChIInChI=1S/C31H41ClN4O7S.2ClH/c1-6-41-28(37)21-44(39,40)36(24-12-13-27(26(32)20-24)42-25-14-17-35(5)18-15-25)16-8-10-22-9-7-11-23(19-22)29(33)34-30(38)43-31(2,3)4;;/h7-13,19-20,25H,6,14-18,21H2,1-5H3,(H2,33,34,38);2*1H/b10-8+;;
InChIKeyYQLHQVJINLDMGT-PIHABLKOSA-N
XLogP5.71
TPSA140.83 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500722.13
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze ethyl 2-[[3-chloro-4-(1-methylpiperidin-4-yl)oxyphenyl]-[(E)-3-[3-[(Z)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]phenyl]prop-2-enyl]sulfamoyl]acetate;dihydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[3-chloro-4-(1-methylpiperidin-4-yl)oxyphenyl]-[(E)-3-[3-[(Z)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]phenyl]prop-2-enyl]sulfamoyl]acetate;dihydrochloride?
The IUPAC name of ethyl 2-[[3-chloro-4-(1-methylpiperidin-4-yl)oxyphenyl]-[(E)-3-[3-[(Z)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]phenyl]prop-2-enyl]sulfamoyl]acetate;dihydrochloride (CID 25178292) is ethyl 2-[[3-chloro-4-(1-methylpiperidin-4-yl)oxyphenyl]-[(E)-3-[3-[(Z)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]phenyl]prop-2-enyl]sulfamoyl]acetate;dihydrochloride.
What is the SMILES notation for ethyl 2-[[3-chloro-4-(1-methylpiperidin-4-yl)oxyphenyl]-[(E)-3-[3-[(Z)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]phenyl]prop-2-enyl]sulfamoyl]acetate;dihydrochloride?
The canonical SMILES for ethyl 2-[[3-chloro-4-(1-methylpiperidin-4-yl)oxyphenyl]-[(E)-3-[3-[(Z)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]phenyl]prop-2-enyl]sulfamoyl]acetate;dihydrochloride is CCOC(=O)CS(=O)(=O)N(C/C=C/c1cccc(/C(N)=N/C(=O)OC(C)(C)C)c1)c1ccc(OC2CCN(C)CC2)c(Cl)c1.Cl.Cl.
What is the InChIKey of ethyl 2-[[3-chloro-4-(1-methylpiperidin-4-yl)oxyphenyl]-[(E)-3-[3-[(Z)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]phenyl]prop-2-enyl]sulfamoyl]acetate;dihydrochloride?
The InChIKey is YQLHQVJINLDMGT-PIHABLKOSA-N. The full InChI is InChI=1S/C31H41ClN4O7S.2ClH/c1-6-41-28(37)21-44(39,40)36(24-12-13-27(26(32)20-24)42-25-14-17-35(5)18-15-25)16-8-10-22-9-7-11-23(19-22)29(33)34-30(38)43-31(2,3)4;;/h7-13,19-20,25H,6,14-18,21H2,1-5H3,(H2,33,34,38);2*1H/b10-8+;;.
What are the key properties of ethyl 2-[[3-chloro-4-(1-methylpiperidin-4-yl)oxyphenyl]-[(E)-3-[3-[(Z)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]phenyl]prop-2-enyl]sulfamoyl]acetate;dihydrochloride?
ethyl 2-[[3-chloro-4-(1-methylpiperidin-4-yl)oxyphenyl]-[(E)-3-[3-[(Z)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]phenyl]prop-2-enyl]sulfamoyl]acetate;dihydrochloride has a molecular weight of 722.13 g/mol, XLogP of 5.71, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[3-chloro-4-(1-methylpiperidin-4-yl)oxyphenyl]-[(E)-3-[3-[(Z)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]phenyl]prop-2-enyl]sulfamoyl]acetate;dihydrochloride is sourced from PubChem (CID 25178292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).