tert-butyl 4-[4-[[(E)-3-(3-cyanophenyl)-2-methylprop-2-enyl]-ethylsulfonylamino]phenoxy]piperidine-1-carboxylate

C29H37N3O5S — CID 20581790

IUPACtert-butyl 4-[4-[[(E)-3-(3-cyanophenyl)-2-methylprop-2-enyl]-ethylsulfonylamino]phenoxy]piperidine-1-carboxylate
SMILESCCS(=O)(=O)N(C/C(C)=C/c1cccc(C#N)c1)c1ccc(OC2CCN(C(=O)OC(C)(C)C)CC2)cc1
InChIInChI=1S/C29H37N3O5S/c1-6-38(34,35)32(21-22(2)18-23-8-7-9-24(19-23)20-30)25-10-12-26(13-11-25)36-27-14-16-31(17-15-27)28(33)37-29(3,4)5/h7-13,18-19,27H,6,14-17,21H2,1-5H3/b22-18+
InChIKeyZHVBMILATDKJPE-RELWKKBWSA-N
MW539.70 g/mol
LogP5.60
Rot. Bonds8

About tert-butyl 4-[4-[[(E)-3-(3-cyanophenyl)-2-methylprop-2-enyl]-ethylsulfonylamino]phenoxy]piperidine-1-carboxylate

tert-butyl 4-[4-[[(E)-3-(3-cyanophenyl)-2-methylprop-2-enyl]-ethylsulfonylamino]phenoxy]piperidine-1-carboxylate (PubChem CID 20581790) has the molecular formula C29H37N3O5S and a molecular weight of 539.70 g/mol. Its IUPAC name is tert-butyl 4-[4-[[(E)-3-(3-cyanophenyl)-2-methylprop-2-enyl]-ethylsulfonylamino]phenoxy]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[[(E)-3-(3-cyanophenyl)-2-methylprop-2-enyl]-ethylsulfonylamino]phenoxy]piperidine-1-carboxylate
PubChem CID20581790
Molecular FormulaC29H37N3O5S
Molecular Weight539.70 g/mol
Exact Mass539.25
IUPAC Nametert-butyl 4-[4-[[(E)-3-(3-cyanophenyl)-2-methylprop-2-enyl]-ethylsulfonylamino]phenoxy]piperidine-1-carboxylate
SMILESCCS(=O)(=O)N(C/C(C)=C/c1cccc(C#N)c1)c1ccc(OC2CCN(C(=O)OC(C)(C)C)CC2)cc1
InChIInChI=1S/C29H37N3O5S/c1-6-38(34,35)32(21-22(2)18-23-8-7-9-24(19-23)20-30)25-10-12-26(13-11-25)36-27-14-16-31(17-15-27)28(33)37-29(3,4)5/h7-13,18-19,27H,6,14-17,21H2,1-5H3/b22-18+
InChIKeyZHVBMILATDKJPE-RELWKKBWSA-N
XLogP5.60
TPSA99.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.70
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl 4-[4-[[(E)-3-(3-cyanophenyl)-2-methylprop-2-enyl]-ethylsulfonylamino]phenoxy]piperidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[4-[[(E)-3-(3-cyanophenyl)prop-2-enyl]-methylamino]phenoxy]piperidine-1-carboxylate
CID 18542812
tert-butyl 4-[4-[2-(3-cyanophenoxy)ethyl-(2-ethoxy-2-oxoethyl)sulfonylamino]phenoxy]piperidine-1-carboxylate
CID 68830541
tert-butyl 4-[4-[3-(3-cyanophenyl)prop-2-enyl-(2-ethoxy-2-oxoethyl)sulfonylamino]-2-methoxyphenoxy]piperidine-1-carboxylate
CID 73450078
tert-butyl 4-[4-[benzylsulfonyl-[(7-cyanonaphthalen-2-yl)methyl]amino]phenoxy]piperidine-1-carboxylate
CID 15392227
tert-butyl 4-[4-[benzenesulfonyl-[(7-cyanonaphthalen-2-yl)methyl]amino]phenoxy]piperidine-1-carboxylate
CID 15392225
3-[(7-cyanonaphthalen-2-yl)methyl-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxyphenyl]sulfamoyl]benzoic acid
CID 15392235
tert-butyl 4-[4-[(7-cyanonaphthalene-2-carbonyl)-methylsulfonylamino]phenoxy]piperidine-1-carboxylate
CID 15392242
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 4-[3-[(E)-4-(3-cyanophenyl)-2-hydroxybut-3-enyl]-4-nitrophenoxy]piperidine-1-carboxylate
CID 139910728
tert-butyl 4-[4-[(5-cyano-1-benzofuran-2-carbonyl)-(2-ethoxy-2-oxoethyl)amino]phenoxy]piperidine-1-carboxylate
CID 139881452
2-[[3-(3-carbamimidoylphenyl)-2-methylprop-2-enyl]-[4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl]sulfamoyl]acetic acid
CID 69491511
tert-butyl 4-[4-[(7-cyanonaphthalen-2-yl)methyl-(2-methoxycarbonylphenyl)sulfonylamino]phenoxy]piperidine-1-carboxylate
CID 15392236

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[[(E)-3-(3-cyanophenyl)-2-methylprop-2-enyl]-ethylsulfonylamino]phenoxy]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[[(E)-3-(3-cyanophenyl)-2-methylprop-2-enyl]-ethylsulfonylamino]phenoxy]piperidine-1-carboxylate (CID 20581790) is tert-butyl 4-[4-[[(E)-3-(3-cyanophenyl)-2-methylprop-2-enyl]-ethylsulfonylamino]phenoxy]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[[(E)-3-(3-cyanophenyl)-2-methylprop-2-enyl]-ethylsulfonylamino]phenoxy]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[[(E)-3-(3-cyanophenyl)-2-methylprop-2-enyl]-ethylsulfonylamino]phenoxy]piperidine-1-carboxylate is CCS(=O)(=O)N(C/C(C)=C/c1cccc(C#N)c1)c1ccc(OC2CCN(C(=O)OC(C)(C)C)CC2)cc1.
What is the InChIKey of tert-butyl 4-[4-[[(E)-3-(3-cyanophenyl)-2-methylprop-2-enyl]-ethylsulfonylamino]phenoxy]piperidine-1-carboxylate?
The InChIKey is ZHVBMILATDKJPE-RELWKKBWSA-N. The full InChI is InChI=1S/C29H37N3O5S/c1-6-38(34,35)32(21-22(2)18-23-8-7-9-24(19-23)20-30)25-10-12-26(13-11-25)36-27-14-16-31(17-15-27)28(33)37-29(3,4)5/h7-13,18-19,27H,6,14-17,21H2,1-5H3/b22-18+.
What are the key properties of tert-butyl 4-[4-[[(E)-3-(3-cyanophenyl)-2-methylprop-2-enyl]-ethylsulfonylamino]phenoxy]piperidine-1-carboxylate?
tert-butyl 4-[4-[[(E)-3-(3-cyanophenyl)-2-methylprop-2-enyl]-ethylsulfonylamino]phenoxy]piperidine-1-carboxylate has a molecular weight of 539.70 g/mol, XLogP of 5.60, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[[(E)-3-(3-cyanophenyl)-2-methylprop-2-enyl]-ethylsulfonylamino]phenoxy]piperidine-1-carboxylate is sourced from PubChem (CID 20581790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).