ethyl 2-[[(E)-3-(3-carbamimidoylphenyl)prop-2-enyl]-[3-chloro-4-[1-(2-pyridin-2-ylethyl)piperidin-4-yl]oxyphenyl]sulfamoyl]acetate;trihydrochloride

C32H41Cl4N5O5S — CID 22181022

IUPACethyl 2-[[(E)-3-(3-carbamimidoylphenyl)prop-2-enyl]-[3-chloro-4-[1-(2-pyridin-2-ylethyl)piperidin-4-yl]oxyphenyl]sulfamoyl]acetate;trihydrochloride
SMILESCl.Cl.Cl.[H]/N=C(\N)c1cccc(/C=C/CN(c2ccc(OC3CCN(CCc4ccccn4)CC3)c(Cl)c2)S(=O)(=O)CC(=O)OCC)c1
InChIInChI=1S/C32H38ClN5O5S.3ClH/c1-2-42-31(39)23-44(40,41)38(17-6-8-24-7-5-9-25(21-24)32(34)35)27-11-12-30(29(33)22-27)43-28-14-19-37(20-15-28)18-13-26-10-3-4-16-36-26;;;/h3-12,16,21-22,28H,2,13-15,17-20,23H2,1H3,(H3,34,35);3*1H/b8-6+;;;
InChIKeyNAMAJOWYKBZZQH-LGSAIMRHSA-N
MW749.59 g/mol
LogP5.78
Rot. Bonds14

About ethyl 2-[[(E)-3-(3-carbamimidoylphenyl)prop-2-enyl]-[3-chloro-4-[1-(2-pyridin-2-ylethyl)piperidin-4-yl]oxyphenyl]sulfamoyl]acetate;trihydrochloride

ethyl 2-[[(E)-3-(3-carbamimidoylphenyl)prop-2-enyl]-[3-chloro-4-[1-(2-pyridin-2-ylethyl)piperidin-4-yl]oxyphenyl]sulfamoyl]acetate;trihydrochloride (PubChem CID 22181022) has the molecular formula C32H41Cl4N5O5S and a molecular weight of 749.59 g/mol. Its IUPAC name is ethyl 2-[[(E)-3-(3-carbamimidoylphenyl)prop-2-enyl]-[3-chloro-4-[1-(2-pyridin-2-ylethyl)piperidin-4-yl]oxyphenyl]sulfamoyl]acetate;trihydrochloride.

Molecular Properties

Compound Nameethyl 2-[[(E)-3-(3-carbamimidoylphenyl)prop-2-enyl]-[3-chloro-4-[1-(2-pyridin-2-ylethyl)piperidin-4-yl]oxyphenyl]sulfamoyl]acetate;trihydrochloride
PubChem CID22181022
Molecular FormulaC32H41Cl4N5O5S
Molecular Weight749.59 g/mol
Exact Mass747.16
IUPAC Nameethyl 2-[[(E)-3-(3-carbamimidoylphenyl)prop-2-enyl]-[3-chloro-4-[1-(2-pyridin-2-ylethyl)piperidin-4-yl]oxyphenyl]sulfamoyl]acetate;trihydrochloride
SMILESCl.Cl.Cl.[H]/N=C(\N)c1cccc(/C=C/CN(c2ccc(OC3CCN(CCc4ccccn4)CC3)c(Cl)c2)S(=O)(=O)CC(=O)OCC)c1
InChIInChI=1S/C32H38ClN5O5S.3ClH/c1-2-42-31(39)23-44(40,41)38(17-6-8-24-7-5-9-25(21-24)32(34)35)27-11-12-30(29(33)22-27)43-28-14-19-37(20-15-28)18-13-26-10-3-4-16-36-26;;;/h3-12,16,21-22,28H,2,13-15,17-20,23H2,1H3,(H3,34,35);3*1H/b8-6+;;;
InChIKeyNAMAJOWYKBZZQH-LGSAIMRHSA-N
XLogP5.78
TPSA138.91 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500749.59
LogP ≤ 55.78
H-Bond Donors ≤ 52
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-chloro-4-[1-(2-pyridin-2-ylethyl)piperidin-4-yl]oxyphenyl]sulfamoyl]acetate;trihydrochloride?
The IUPAC name of ethyl 2-[[(E)-3-(3-carbamimidoylphenyl)prop-2-enyl]-[3-chloro-4-[1-(2-pyridin-2-ylethyl)piperidin-4-yl]oxyphenyl]sulfamoyl]acetate;trihydrochloride (CID 22181022) is ethyl 2-[[(E)-3-(3-carbamimidoylphenyl)prop-2-enyl]-[3-chloro-4-[1-(2-pyridin-2-ylethyl)piperidin-4-yl]oxyphenyl]sulfamoyl]acetate;trihydrochloride.
What is the SMILES notation for ethyl 2-[[(E)-3-(3-carbamimidoylphenyl)prop-2-enyl]-[3-chloro-4-[1-(2-pyridin-2-ylethyl)piperidin-4-yl]oxyphenyl]sulfamoyl]acetate;trihydrochloride?
The canonical SMILES for ethyl 2-[[(E)-3-(3-carbamimidoylphenyl)prop-2-enyl]-[3-chloro-4-[1-(2-pyridin-2-ylethyl)piperidin-4-yl]oxyphenyl]sulfamoyl]acetate;trihydrochloride is Cl.Cl.Cl.[H]/N=C(\N)c1cccc(/C=C/CN(c2ccc(OC3CCN(CCc4ccccn4)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-pyridin-2-ylethyl)piperidin-4-yl]oxyphenyl]sulfamoyl]acetate;trihydrochloride?
The InChIKey is NAMAJOWYKBZZQH-LGSAIMRHSA-N. The full InChI is InChI=1S/C32H38ClN5O5S.3ClH/c1-2-42-31(39)23-44(40,41)38(17-6-8-24-7-5-9-25(21-24)32(34)35)27-11-12-30(29(33)22-27)43-28-14-19-37(20-15-28)18-13-26-10-3-4-16-36-26;;;/h3-12,16,21-22,28H,2,13-15,17-20,23H2,1H3,(H3,34,35);3*1H/b8-6+;;;.
What are the key properties of ethyl 2-[[(E)-3-(3-carbamimidoylphenyl)prop-2-enyl]-[3-chloro-4-[1-(2-pyridin-2-ylethyl)piperidin-4-yl]oxyphenyl]sulfamoyl]acetate;trihydrochloride?
ethyl 2-[[(E)-3-(3-carbamimidoylphenyl)prop-2-enyl]-[3-chloro-4-[1-(2-pyridin-2-ylethyl)piperidin-4-yl]oxyphenyl]sulfamoyl]acetate;trihydrochloride has a molecular weight of 749.59 g/mol, XLogP of 5.78, 14 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-pyridin-2-ylethyl)piperidin-4-yl]oxyphenyl]sulfamoyl]acetate;trihydrochloride is sourced from PubChem (CID 22181022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).