ethyl 2-[[(E)-3-(3-carbamimidoylphenyl)prop-2-enyl]-[3-chloro-4-(1,2-dimethylpiperidin-4-yl)oxyphenyl]sulfamoyl]acetate;dihydrochloride

C27H37Cl3N4O5S — CID 22181142

IUPACethyl 2-[[(E)-3-(3-carbamimidoylphenyl)prop-2-enyl]-[3-chloro-4-(1,2-dimethylpiperidin-4-yl)oxyphenyl]sulfamoyl]acetate;dihydrochloride
SMILESCl.Cl.[H]/N=C(\N)c1cccc(/C=C/CN(c2ccc(OC3CCN(C)C(C)C3)c(Cl)c2)S(=O)(=O)CC(=O)OCC)c1
InChIInChI=1S/C27H35ClN4O5S.2ClH/c1-4-36-26(33)18-38(34,35)32(13-6-8-20-7-5-9-21(16-20)27(29)30)22-10-11-25(24(28)17-22)37-23-12-14-31(3)19(2)15-23;;/h5-11,16-17,19,23H,4,12-15,18H2,1-3H3,(H3,29,30);2*1H/b8-6+;;
InChIKeyJUJYKMACRBHYRE-OVGXCEQFSA-N
MW636.04 g/mol
LogP4.74
Rot. Bonds11

About ethyl 2-[[(E)-3-(3-carbamimidoylphenyl)prop-2-enyl]-[3-chloro-4-(1,2-dimethylpiperidin-4-yl)oxyphenyl]sulfamoyl]acetate;dihydrochloride

ethyl 2-[[(E)-3-(3-carbamimidoylphenyl)prop-2-enyl]-[3-chloro-4-(1,2-dimethylpiperidin-4-yl)oxyphenyl]sulfamoyl]acetate;dihydrochloride (PubChem CID 22181142) has the molecular formula C27H37Cl3N4O5S and a molecular weight of 636.04 g/mol. Its IUPAC name is ethyl 2-[[(E)-3-(3-carbamimidoylphenyl)prop-2-enyl]-[3-chloro-4-(1,2-dimethylpiperidin-4-yl)oxyphenyl]sulfamoyl]acetate;dihydrochloride.

Molecular Properties

Compound Nameethyl 2-[[(E)-3-(3-carbamimidoylphenyl)prop-2-enyl]-[3-chloro-4-(1,2-dimethylpiperidin-4-yl)oxyphenyl]sulfamoyl]acetate;dihydrochloride
PubChem CID22181142
Molecular FormulaC27H37Cl3N4O5S
Molecular Weight636.04 g/mol
Exact Mass634.16
IUPAC Nameethyl 2-[[(E)-3-(3-carbamimidoylphenyl)prop-2-enyl]-[3-chloro-4-(1,2-dimethylpiperidin-4-yl)oxyphenyl]sulfamoyl]acetate;dihydrochloride
SMILESCl.Cl.[H]/N=C(\N)c1cccc(/C=C/CN(c2ccc(OC3CCN(C)C(C)C3)c(Cl)c2)S(=O)(=O)CC(=O)OCC)c1
InChIInChI=1S/C27H35ClN4O5S.2ClH/c1-4-36-26(33)18-38(34,35)32(13-6-8-20-7-5-9-21(16-20)27(29)30)22-10-11-25(24(28)17-22)37-23-12-14-31(3)19(2)15-23;;/h5-11,16-17,19,23H,4,12-15,18H2,1-3H3,(H3,29,30);2*1H/b8-6+;;
InChIKeyJUJYKMACRBHYRE-OVGXCEQFSA-N
XLogP4.74
TPSA126.02 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500636.04
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-chloro-4-(1,2-dimethylpiperidin-4-yl)oxyphenyl]sulfamoyl]acetate;dihydrochloride?
The IUPAC name of ethyl 2-[[(E)-3-(3-carbamimidoylphenyl)prop-2-enyl]-[3-chloro-4-(1,2-dimethylpiperidin-4-yl)oxyphenyl]sulfamoyl]acetate;dihydrochloride (CID 22181142) is ethyl 2-[[(E)-3-(3-carbamimidoylphenyl)prop-2-enyl]-[3-chloro-4-(1,2-dimethylpiperidin-4-yl)oxyphenyl]sulfamoyl]acetate;dihydrochloride.
What is the SMILES notation for ethyl 2-[[(E)-3-(3-carbamimidoylphenyl)prop-2-enyl]-[3-chloro-4-(1,2-dimethylpiperidin-4-yl)oxyphenyl]sulfamoyl]acetate;dihydrochloride?
The canonical SMILES for ethyl 2-[[(E)-3-(3-carbamimidoylphenyl)prop-2-enyl]-[3-chloro-4-(1,2-dimethylpiperidin-4-yl)oxyphenyl]sulfamoyl]acetate;dihydrochloride is Cl.Cl.[H]/N=C(\N)c1cccc(/C=C/CN(c2ccc(OC3CCN(C)C(C)C3)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-dimethylpiperidin-4-yl)oxyphenyl]sulfamoyl]acetate;dihydrochloride?
The InChIKey is JUJYKMACRBHYRE-OVGXCEQFSA-N. The full InChI is InChI=1S/C27H35ClN4O5S.2ClH/c1-4-36-26(33)18-38(34,35)32(13-6-8-20-7-5-9-21(16-20)27(29)30)22-10-11-25(24(28)17-22)37-23-12-14-31(3)19(2)15-23;;/h5-11,16-17,19,23H,4,12-15,18H2,1-3H3,(H3,29,30);2*1H/b8-6+;;.
What are the key properties of ethyl 2-[[(E)-3-(3-carbamimidoylphenyl)prop-2-enyl]-[3-chloro-4-(1,2-dimethylpiperidin-4-yl)oxyphenyl]sulfamoyl]acetate;dihydrochloride?
ethyl 2-[[(E)-3-(3-carbamimidoylphenyl)prop-2-enyl]-[3-chloro-4-(1,2-dimethylpiperidin-4-yl)oxyphenyl]sulfamoyl]acetate;dihydrochloride has a molecular weight of 636.04 g/mol, XLogP of 4.74, 11 rotatable bonds, 2 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]-[3-chloro-4-(1,2-dimethylpiperidin-4-yl)oxyphenyl]sulfamoyl]acetate;dihydrochloride is sourced from PubChem (CID 22181142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).