ethyl 2-[[(E)-3-(3-cyanophenyl)prop-2-enyl]-[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]sulfamoyl]acetate

C27H30F3N3O5S — CID 22181158

IUPACethyl 2-[[(E)-3-(3-cyanophenyl)prop-2-enyl]-[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]sulfamoyl]acetate
SMILESCCOC(=O)CS(=O)(=O)N(C/C=C/c1cccc(C#N)c1)c1ccc(OC2CCN(C)CC2)c(C(F)(F)F)c1
InChIInChI=1S/C27H30F3N3O5S/c1-3-37-26(34)19-39(35,36)33(13-5-8-20-6-4-7-21(16-20)18-31)22-9-10-25(24(17-22)27(28,29)30)38-23-11-14-32(2)15-12-23/h4-10,16-17,23H,3,11-15,19H2,1-2H3/b8-5+
InChIKeyMZCVCHINTBHRGX-VMPITWQZSA-N
MW565.61 g/mol
LogP4.46
Rot. Bonds10

About ethyl 2-[[(E)-3-(3-cyanophenyl)prop-2-enyl]-[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]sulfamoyl]acetate

ethyl 2-[[(E)-3-(3-cyanophenyl)prop-2-enyl]-[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]sulfamoyl]acetate (PubChem CID 22181158) has the molecular formula C27H30F3N3O5S and a molecular weight of 565.61 g/mol. Its IUPAC name is ethyl 2-[[(E)-3-(3-cyanophenyl)prop-2-enyl]-[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]sulfamoyl]acetate.

Molecular Properties

Compound Nameethyl 2-[[(E)-3-(3-cyanophenyl)prop-2-enyl]-[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]sulfamoyl]acetate
PubChem CID22181158
Molecular FormulaC27H30F3N3O5S
Molecular Weight565.61 g/mol
Exact Mass565.19
IUPAC Nameethyl 2-[[(E)-3-(3-cyanophenyl)prop-2-enyl]-[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]sulfamoyl]acetate
SMILESCCOC(=O)CS(=O)(=O)N(C/C=C/c1cccc(C#N)c1)c1ccc(OC2CCN(C)CC2)c(C(F)(F)F)c1
InChIInChI=1S/C27H30F3N3O5S/c1-3-37-26(34)19-39(35,36)33(13-5-8-20-6-4-7-21(16-20)18-31)22-9-10-25(24(17-22)27(28,29)30)38-23-11-14-32(2)15-12-23/h4-10,16-17,23H,3,11-15,19H2,1-2H3/b8-5+
InChIKeyMZCVCHINTBHRGX-VMPITWQZSA-N
XLogP4.46
TPSA99.94 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.61
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 3-[[6-[(3-cyano-4-propan-2-yloxyphenyl)methyl-methylamino]-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]propanoate
CID 172441665
3-[[6-[(3-cyano-4-propan-2-yloxyphenyl)methyl-methylamino]-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]propanoic acid
CID 172442211
methyl 3-[[6-(3-cyano-4-propan-2-yloxyanilino)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]propanoate
CID 172450100
2-[[(E)-3-(3-carbamimidoylphenyl)prop-2-enyl]-[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]sulfamoyl]acetic acid;dihydrochloride
CID 10145884
ethyl 2-[[(E)-3-(3-carbamimidoylphenyl)prop-2-enyl]-[4-[1-(3,4-dihydro-2H-pyrrol-5-yl)piperidin-4-yl]oxy-3-(trifluoromethyl)phenyl]sulfamoyl]acetate;dihydrochloride
CID 10146785
ethyl 2-[[(E)-3-(3-carbamimidoylphenyl)prop-2-enyl]-[4-[1-(3,4-dihydro-2H-pyrrol-5-yl)piperidin-4-yl]oxy-3-(trifluoromethyl)phenyl]sulfamoyl]acetate
CID 10146786
2-[[(E)-3-(3-carbamimidoylphenyl)prop-2-enyl]-[4-(1-ethanimidoylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]sulfamoyl]acetic acid
CID 10167131
2-[[(E)-3-(3-carbamimidoylphenyl)prop-2-enyl]-[4-[1-(3,4-dihydro-2H-pyrrol-5-yl)piperidin-4-yl]oxy-3-(trifluoromethyl)phenyl]sulfamoyl]acetic acid
CID 10233589
tert-butyl 4-[4-[[(E)-3-(3-cyanophenyl)prop-2-enyl]-(2-ethoxy-2-oxoethyl)sulfonylamino]-2-fluorophenoxy]piperidine-1-carboxylate
CID 18542644
ethyl 2-[[(E)-3-(3-carbamimidoylphenyl)prop-2-enyl]-[4-(1-ethanimidoylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]sulfamoyl]acetate;dihydrochloride
CID 18542664
tert-butyl 4-[4-[[(E)-3-(3-cyanophenyl)prop-2-enyl]-(2-ethoxy-2-oxoethyl)sulfonylamino]-2,6-difluorophenoxy]piperidine-1-carboxylate
CID 18542697
tert-butyl 4-[4-[[(E)-3-(5-cyano-2-fluorophenyl)prop-2-enyl]-ethylsulfonylamino]phenoxy]piperidine-1-carboxylate
CID 18542706

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(E)-3-(3-cyanophenyl)prop-2-enyl]-[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]sulfamoyl]acetate?
The IUPAC name of ethyl 2-[[(E)-3-(3-cyanophenyl)prop-2-enyl]-[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]sulfamoyl]acetate (CID 22181158) is ethyl 2-[[(E)-3-(3-cyanophenyl)prop-2-enyl]-[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]sulfamoyl]acetate.
What is the SMILES notation for ethyl 2-[[(E)-3-(3-cyanophenyl)prop-2-enyl]-[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]sulfamoyl]acetate?
The canonical SMILES for ethyl 2-[[(E)-3-(3-cyanophenyl)prop-2-enyl]-[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]sulfamoyl]acetate is CCOC(=O)CS(=O)(=O)N(C/C=C/c1cccc(C#N)c1)c1ccc(OC2CCN(C)CC2)c(C(F)(F)F)c1.
What is the InChIKey of ethyl 2-[[(E)-3-(3-cyanophenyl)prop-2-enyl]-[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]sulfamoyl]acetate?
The InChIKey is MZCVCHINTBHRGX-VMPITWQZSA-N. The full InChI is InChI=1S/C27H30F3N3O5S/c1-3-37-26(34)19-39(35,36)33(13-5-8-20-6-4-7-21(16-20)18-31)22-9-10-25(24(17-22)27(28,29)30)38-23-11-14-32(2)15-12-23/h4-10,16-17,23H,3,11-15,19H2,1-2H3/b8-5+.
What are the key properties of ethyl 2-[[(E)-3-(3-cyanophenyl)prop-2-enyl]-[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]sulfamoyl]acetate?
ethyl 2-[[(E)-3-(3-cyanophenyl)prop-2-enyl]-[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]sulfamoyl]acetate has a molecular weight of 565.61 g/mol, XLogP of 4.46, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(E)-3-(3-cyanophenyl)prop-2-enyl]-[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]sulfamoyl]acetate is sourced from PubChem (CID 22181158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).