tert-butyl 4-[4-[3-(3-cyanophenyl)prop-2-enyl-(2-ethoxy-2-oxoethyl)sulfonylamino]-2-methoxyphenoxy]piperidine-1-carboxylate

C31H39N3O8S — CID 73450078

IUPACtert-butyl 4-[4-[3-(3-cyanophenyl)prop-2-enyl-(2-ethoxy-2-oxoethyl)sulfonylamino]-2-methoxyphenoxy]piperidine-1-carboxylate
SMILESCCOC(=O)CS(=O)(=O)N(CC=Cc1cccc(C#N)c1)c1ccc(OC2CCN(C(=O)OC(C)(C)C)CC2)c(OC)c1
InChIInChI=1S/C31H39N3O8S/c1-6-40-29(35)22-43(37,38)34(16-8-11-23-9-7-10-24(19-23)21-32)25-12-13-27(28(20-25)39-5)41-26-14-17-33(18-15-26)30(36)42-31(2,3)4/h7-13,19-20,26H,6,14-18,22H2,1-5H3
InChIKeyVAASFHYXMFYMBG-UHFFFAOYSA-N
MW613.73 g/mol
LogP4.76
Rot. Bonds11

About tert-butyl 4-[4-[3-(3-cyanophenyl)prop-2-enyl-(2-ethoxy-2-oxoethyl)sulfonylamino]-2-methoxyphenoxy]piperidine-1-carboxylate

tert-butyl 4-[4-[3-(3-cyanophenyl)prop-2-enyl-(2-ethoxy-2-oxoethyl)sulfonylamino]-2-methoxyphenoxy]piperidine-1-carboxylate (PubChem CID 73450078) has the molecular formula C31H39N3O8S and a molecular weight of 613.73 g/mol. Its IUPAC name is tert-butyl 4-[4-[3-(3-cyanophenyl)prop-2-enyl-(2-ethoxy-2-oxoethyl)sulfonylamino]-2-methoxyphenoxy]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[3-(3-cyanophenyl)prop-2-enyl-(2-ethoxy-2-oxoethyl)sulfonylamino]-2-methoxyphenoxy]piperidine-1-carboxylate
PubChem CID73450078
Molecular FormulaC31H39N3O8S
Molecular Weight613.73 g/mol
Exact Mass613.25
IUPAC Nametert-butyl 4-[4-[3-(3-cyanophenyl)prop-2-enyl-(2-ethoxy-2-oxoethyl)sulfonylamino]-2-methoxyphenoxy]piperidine-1-carboxylate
SMILESCCOC(=O)CS(=O)(=O)N(CC=Cc1cccc(C#N)c1)c1ccc(OC2CCN(C(=O)OC(C)(C)C)CC2)c(OC)c1
InChIInChI=1S/C31H39N3O8S/c1-6-40-29(35)22-43(37,38)34(16-8-11-23-9-7-10-24(19-23)21-32)25-12-13-27(28(20-25)39-5)41-26-14-17-33(18-15-26)30(36)42-31(2,3)4/h7-13,19-20,26H,6,14-18,22H2,1-5H3
InChIKeyVAASFHYXMFYMBG-UHFFFAOYSA-N
XLogP4.76
TPSA135.47 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500613.73
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

tert-butyl 4-[2-chloro-4-[3-[5-cyano-2-(methoxymethoxy)phenyl]prop-2-enyl-(2-ethoxy-2-oxoethyl)sulfonylamino]phenoxy]piperidine-1-carboxylate
CID 73450100
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
tert-butyl 4-[4-[2-(3-cyanophenoxy)ethyl-(2-ethoxy-2-oxoethyl)sulfonylamino]phenoxy]piperidine-1-carboxylate
CID 68830541
tert-butyl 4-[4-[[(E)-3-(3-cyanophenyl)prop-2-enyl]-methylamino]phenoxy]piperidine-1-carboxylate
CID 18542812
tert-butyl 4-[4-[[(E)-3-(3-cyanophenyl)-2-methylprop-2-enyl]-ethylsulfonylamino]phenoxy]piperidine-1-carboxylate
CID 20581790
tert-butyl 4-[[6-chloro-2-[(E)-2-(3-cyanophenyl)ethenyl]-1-(2-ethoxy-2-oxoethyl)sulfonyl-2,3-dihydroindol-5-yl]oxy]piperidine-1-carboxylate
CID 23658656
ethyl 2-[[(E)-3-(3-carbamimidoylphenyl)prop-2-enyl]-[4-(1-ethanimidoylpiperidin-4-yl)oxy-3-methylphenyl]sulfamoyl]acetate
CID 10302953
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
tert-butyl 4-[3-[(E)-4-(3-cyanophenyl)-2-hydroxybut-3-enyl]-4-[(2-ethoxy-2-oxoethyl)sulfonylamino]phenoxy]piperidine-1-carboxylate
CID 23661241
tert-butyl 1-[2-carbamoyl-4-[3-(3-cyanophenyl)prop-2-enyl-(2-ethoxy-2-oxoethyl)sulfonylamino]-6-methylphenoxy]piperidin-1-ium-1-carboxylate
CID 90996289
ethyl 2-[[4-[1-(benzenecarboximidoyl)piperidin-4-yl]oxy-3-chlorophenyl]-[(E)-3-(3-carbamimidoylphenyl)prop-2-enyl]sulfamoyl]acetate;dihydrochloride
CID 22181083
ethyl 2-[[(E)-3-(3-carbamimidoylphenyl)prop-2-enyl]-[3-carbamoyl-4-(1-ethanimidoylpiperidin-4-yl)oxy-5-methylphenyl]sulfamoyl]acetate;dihydrochloride
CID 18542803

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[3-(3-cyanophenyl)prop-2-enyl-(2-ethoxy-2-oxoethyl)sulfonylamino]-2-methoxyphenoxy]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[3-(3-cyanophenyl)prop-2-enyl-(2-ethoxy-2-oxoethyl)sulfonylamino]-2-methoxyphenoxy]piperidine-1-carboxylate (CID 73450078) is tert-butyl 4-[4-[3-(3-cyanophenyl)prop-2-enyl-(2-ethoxy-2-oxoethyl)sulfonylamino]-2-methoxyphenoxy]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[3-(3-cyanophenyl)prop-2-enyl-(2-ethoxy-2-oxoethyl)sulfonylamino]-2-methoxyphenoxy]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[3-(3-cyanophenyl)prop-2-enyl-(2-ethoxy-2-oxoethyl)sulfonylamino]-2-methoxyphenoxy]piperidine-1-carboxylate is CCOC(=O)CS(=O)(=O)N(CC=Cc1cccc(C#N)c1)c1ccc(OC2CCN(C(=O)OC(C)(C)C)CC2)c(OC)c1.
What is the InChIKey of tert-butyl 4-[4-[3-(3-cyanophenyl)prop-2-enyl-(2-ethoxy-2-oxoethyl)sulfonylamino]-2-methoxyphenoxy]piperidine-1-carboxylate?
The InChIKey is VAASFHYXMFYMBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39N3O8S/c1-6-40-29(35)22-43(37,38)34(16-8-11-23-9-7-10-24(19-23)21-32)25-12-13-27(28(20-25)39-5)41-26-14-17-33(18-15-26)30(36)42-31(2,3)4/h7-13,19-20,26H,6,14-18,22H2,1-5H3.
What are the key properties of tert-butyl 4-[4-[3-(3-cyanophenyl)prop-2-enyl-(2-ethoxy-2-oxoethyl)sulfonylamino]-2-methoxyphenoxy]piperidine-1-carboxylate?
tert-butyl 4-[4-[3-(3-cyanophenyl)prop-2-enyl-(2-ethoxy-2-oxoethyl)sulfonylamino]-2-methoxyphenoxy]piperidine-1-carboxylate has a molecular weight of 613.73 g/mol, XLogP of 4.76, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[3-(3-cyanophenyl)prop-2-enyl-(2-ethoxy-2-oxoethyl)sulfonylamino]-2-methoxyphenoxy]piperidine-1-carboxylate is sourced from PubChem (CID 73450078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).