methyl 2-[4-[2-chloro-4-[[(E)-3-(3-cyanophenyl)prop-2-enyl]-(2-ethoxy-2-oxoethyl)sulfonylamino]phenoxy]piperidin-1-yl]acetate

C28H32ClN3O7S — CID 22181055

IUPACmethyl 2-[4-[2-chloro-4-[[(E)-3-(3-cyanophenyl)prop-2-enyl]-(2-ethoxy-2-oxoethyl)sulfonylamino]phenoxy]piperidin-1-yl]acetate
SMILESCCOC(=O)CS(=O)(=O)N(C/C=C/c1cccc(C#N)c1)c1ccc(OC2CCN(CC(=O)OC)CC2)c(Cl)c1
InChIInChI=1S/C28H32ClN3O7S/c1-3-38-28(34)20-40(35,36)32(13-5-8-21-6-4-7-22(16-21)18-30)23-9-10-26(25(29)17-23)39-24-11-14-31(15-12-24)19-27(33)37-2/h4-10,16-17,24H,3,11-15,19-20H2,1-2H3/b8-5+
InChIKeyASWMLMWHUAIBGH-VMPITWQZSA-N
MW590.10 g/mol
LogP3.64
Rot. Bonds12

About methyl 2-[4-[2-chloro-4-[[(E)-3-(3-cyanophenyl)prop-2-enyl]-(2-ethoxy-2-oxoethyl)sulfonylamino]phenoxy]piperidin-1-yl]acetate

methyl 2-[4-[2-chloro-4-[[(E)-3-(3-cyanophenyl)prop-2-enyl]-(2-ethoxy-2-oxoethyl)sulfonylamino]phenoxy]piperidin-1-yl]acetate (PubChem CID 22181055) has the molecular formula C28H32ClN3O7S and a molecular weight of 590.10 g/mol. Its IUPAC name is methyl 2-[4-[2-chloro-4-[[(E)-3-(3-cyanophenyl)prop-2-enyl]-(2-ethoxy-2-oxoethyl)sulfonylamino]phenoxy]piperidin-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[2-chloro-4-[[(E)-3-(3-cyanophenyl)prop-2-enyl]-(2-ethoxy-2-oxoethyl)sulfonylamino]phenoxy]piperidin-1-yl]acetate
PubChem CID22181055
Molecular FormulaC28H32ClN3O7S
Molecular Weight590.10 g/mol
Exact Mass589.16
IUPAC Namemethyl 2-[4-[2-chloro-4-[[(E)-3-(3-cyanophenyl)prop-2-enyl]-(2-ethoxy-2-oxoethyl)sulfonylamino]phenoxy]piperidin-1-yl]acetate
SMILESCCOC(=O)CS(=O)(=O)N(C/C=C/c1cccc(C#N)c1)c1ccc(OC2CCN(CC(=O)OC)CC2)c(Cl)c1
InChIInChI=1S/C28H32ClN3O7S/c1-3-38-28(34)20-40(35,36)32(13-5-8-21-6-4-7-22(16-21)18-30)23-9-10-26(25(29)17-23)39-24-11-14-31(15-12-24)19-27(33)37-2/h4-10,16-17,24H,3,11-15,19-20H2,1-2H3/b8-5+
InChIKeyASWMLMWHUAIBGH-VMPITWQZSA-N
XLogP3.64
TPSA126.24 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500590.10
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[2-chloro-4-[[(E)-3-(3-cyanophenyl)prop-2-enyl]-(2-ethoxy-2-oxoethyl)sulfonylamino]phenoxy]piperidin-1-yl]acetate?
The IUPAC name of methyl 2-[4-[2-chloro-4-[[(E)-3-(3-cyanophenyl)prop-2-enyl]-(2-ethoxy-2-oxoethyl)sulfonylamino]phenoxy]piperidin-1-yl]acetate (CID 22181055) is methyl 2-[4-[2-chloro-4-[[(E)-3-(3-cyanophenyl)prop-2-enyl]-(2-ethoxy-2-oxoethyl)sulfonylamino]phenoxy]piperidin-1-yl]acetate.
What is the SMILES notation for methyl 2-[4-[2-chloro-4-[[(E)-3-(3-cyanophenyl)prop-2-enyl]-(2-ethoxy-2-oxoethyl)sulfonylamino]phenoxy]piperidin-1-yl]acetate?
The canonical SMILES for methyl 2-[4-[2-chloro-4-[[(E)-3-(3-cyanophenyl)prop-2-enyl]-(2-ethoxy-2-oxoethyl)sulfonylamino]phenoxy]piperidin-1-yl]acetate is CCOC(=O)CS(=O)(=O)N(C/C=C/c1cccc(C#N)c1)c1ccc(OC2CCN(CC(=O)OC)CC2)c(Cl)c1.
What is the InChIKey of methyl 2-[4-[2-chloro-4-[[(E)-3-(3-cyanophenyl)prop-2-enyl]-(2-ethoxy-2-oxoethyl)sulfonylamino]phenoxy]piperidin-1-yl]acetate?
The InChIKey is ASWMLMWHUAIBGH-VMPITWQZSA-N. The full InChI is InChI=1S/C28H32ClN3O7S/c1-3-38-28(34)20-40(35,36)32(13-5-8-21-6-4-7-22(16-21)18-30)23-9-10-26(25(29)17-23)39-24-11-14-31(15-12-24)19-27(33)37-2/h4-10,16-17,24H,3,11-15,19-20H2,1-2H3/b8-5+.
What are the key properties of methyl 2-[4-[2-chloro-4-[[(E)-3-(3-cyanophenyl)prop-2-enyl]-(2-ethoxy-2-oxoethyl)sulfonylamino]phenoxy]piperidin-1-yl]acetate?
methyl 2-[4-[2-chloro-4-[[(E)-3-(3-cyanophenyl)prop-2-enyl]-(2-ethoxy-2-oxoethyl)sulfonylamino]phenoxy]piperidin-1-yl]acetate has a molecular weight of 590.10 g/mol, XLogP of 3.64, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[2-chloro-4-[[(E)-3-(3-cyanophenyl)prop-2-enyl]-(2-ethoxy-2-oxoethyl)sulfonylamino]phenoxy]piperidin-1-yl]acetate is sourced from PubChem (CID 22181055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).