tert-butyl 4-[4-[[(E)-3-(5-cyano-2-fluorophenyl)prop-2-enyl]-ethylsulfonylamino]phenoxy]piperidine-1-carboxylate

C28H34FN3O5S — CID 18542706

IUPACtert-butyl 4-[4-[[(E)-3-(5-cyano-2-fluorophenyl)prop-2-enyl]-ethylsulfonylamino]phenoxy]piperidine-1-carboxylate
SMILESCCS(=O)(=O)N(C/C=C/c1cc(C#N)ccc1F)c1ccc(OC2CCN(C(=O)OC(C)(C)C)CC2)cc1
InChIInChI=1S/C28H34FN3O5S/c1-5-38(34,35)32(16-6-7-22-19-21(20-30)8-13-26(22)29)23-9-11-24(12-10-23)36-25-14-17-31(18-15-25)27(33)37-28(2,3)4/h6-13,19,25H,5,14-18H2,1-4H3/b7-6+
InChIKeyOINJXLLPTWEGRZ-VOTSOKGWSA-N
MW543.66 g/mol
LogP5.35
Rot. Bonds8

About tert-butyl 4-[4-[[(E)-3-(5-cyano-2-fluorophenyl)prop-2-enyl]-ethylsulfonylamino]phenoxy]piperidine-1-carboxylate

tert-butyl 4-[4-[[(E)-3-(5-cyano-2-fluorophenyl)prop-2-enyl]-ethylsulfonylamino]phenoxy]piperidine-1-carboxylate (PubChem CID 18542706) has the molecular formula C28H34FN3O5S and a molecular weight of 543.66 g/mol. Its IUPAC name is tert-butyl 4-[4-[[(E)-3-(5-cyano-2-fluorophenyl)prop-2-enyl]-ethylsulfonylamino]phenoxy]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[[(E)-3-(5-cyano-2-fluorophenyl)prop-2-enyl]-ethylsulfonylamino]phenoxy]piperidine-1-carboxylate
PubChem CID18542706
Molecular FormulaC28H34FN3O5S
Molecular Weight543.66 g/mol
Exact Mass543.22
IUPAC Nametert-butyl 4-[4-[[(E)-3-(5-cyano-2-fluorophenyl)prop-2-enyl]-ethylsulfonylamino]phenoxy]piperidine-1-carboxylate
SMILESCCS(=O)(=O)N(C/C=C/c1cc(C#N)ccc1F)c1ccc(OC2CCN(C(=O)OC(C)(C)C)CC2)cc1
InChIInChI=1S/C28H34FN3O5S/c1-5-38(34,35)32(16-6-7-22-19-21(20-30)8-13-26(22)29)23-9-11-24(12-10-23)36-25-14-17-31(18-15-25)27(33)37-28(2,3)4/h6-13,19,25H,5,14-18H2,1-4H3/b7-6+
InChIKeyOINJXLLPTWEGRZ-VOTSOKGWSA-N
XLogP5.35
TPSA99.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.66
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[[(E)-3-(5-cyano-2-fluorophenyl)prop-2-enyl]-ethylsulfonylamino]phenoxy]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[[(E)-3-(5-cyano-2-fluorophenyl)prop-2-enyl]-ethylsulfonylamino]phenoxy]piperidine-1-carboxylate (CID 18542706) is tert-butyl 4-[4-[[(E)-3-(5-cyano-2-fluorophenyl)prop-2-enyl]-ethylsulfonylamino]phenoxy]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[[(E)-3-(5-cyano-2-fluorophenyl)prop-2-enyl]-ethylsulfonylamino]phenoxy]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[[(E)-3-(5-cyano-2-fluorophenyl)prop-2-enyl]-ethylsulfonylamino]phenoxy]piperidine-1-carboxylate is CCS(=O)(=O)N(C/C=C/c1cc(C#N)ccc1F)c1ccc(OC2CCN(C(=O)OC(C)(C)C)CC2)cc1.
What is the InChIKey of tert-butyl 4-[4-[[(E)-3-(5-cyano-2-fluorophenyl)prop-2-enyl]-ethylsulfonylamino]phenoxy]piperidine-1-carboxylate?
The InChIKey is OINJXLLPTWEGRZ-VOTSOKGWSA-N. The full InChI is InChI=1S/C28H34FN3O5S/c1-5-38(34,35)32(16-6-7-22-19-21(20-30)8-13-26(22)29)23-9-11-24(12-10-23)36-25-14-17-31(18-15-25)27(33)37-28(2,3)4/h6-13,19,25H,5,14-18H2,1-4H3/b7-6+.
What are the key properties of tert-butyl 4-[4-[[(E)-3-(5-cyano-2-fluorophenyl)prop-2-enyl]-ethylsulfonylamino]phenoxy]piperidine-1-carboxylate?
tert-butyl 4-[4-[[(E)-3-(5-cyano-2-fluorophenyl)prop-2-enyl]-ethylsulfonylamino]phenoxy]piperidine-1-carboxylate has a molecular weight of 543.66 g/mol, XLogP of 5.35, 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-(5-cyano-2-fluorophenyl)prop-2-enyl]-ethylsulfonylamino]phenoxy]piperidine-1-carboxylate is sourced from PubChem (CID 18542706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).