tert-butyl 4-[4-[[(E)-3-(3-cyanophenyl)prop-2-enyl]-(2-ethoxy-2-oxoethyl)sulfonylamino]-2,6-difluorophenoxy]piperidine-1-carboxylate

C30H35F2N3O7S — CID 18542697

IUPACtert-butyl 4-[4-[[(E)-3-(3-cyanophenyl)prop-2-enyl]-(2-ethoxy-2-oxoethyl)sulfonylamino]-2,6-difluorophenoxy]piperidine-1-carboxylate
SMILESCCOC(=O)CS(=O)(=O)N(C/C=C/c1cccc(C#N)c1)c1cc(F)c(OC2CCN(C(=O)OC(C)(C)C)CC2)c(F)c1
InChIInChI=1S/C30H35F2N3O7S/c1-5-40-27(36)20-43(38,39)35(13-7-10-21-8-6-9-22(16-21)19-33)23-17-25(31)28(26(32)18-23)41-24-11-14-34(15-12-24)29(37)42-30(2,3)4/h6-10,16-18,24H,5,11-15,20H2,1-4H3/b10-7+
InChIKeyVOODRXZHXFIFBU-JXMROGBWSA-N
MW619.69 g/mol
LogP5.03
Rot. Bonds10

About tert-butyl 4-[4-[[(E)-3-(3-cyanophenyl)prop-2-enyl]-(2-ethoxy-2-oxoethyl)sulfonylamino]-2,6-difluorophenoxy]piperidine-1-carboxylate

tert-butyl 4-[4-[[(E)-3-(3-cyanophenyl)prop-2-enyl]-(2-ethoxy-2-oxoethyl)sulfonylamino]-2,6-difluorophenoxy]piperidine-1-carboxylate (PubChem CID 18542697) has the molecular formula C30H35F2N3O7S and a molecular weight of 619.69 g/mol. Its IUPAC name is tert-butyl 4-[4-[[(E)-3-(3-cyanophenyl)prop-2-enyl]-(2-ethoxy-2-oxoethyl)sulfonylamino]-2,6-difluorophenoxy]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[[(E)-3-(3-cyanophenyl)prop-2-enyl]-(2-ethoxy-2-oxoethyl)sulfonylamino]-2,6-difluorophenoxy]piperidine-1-carboxylate
PubChem CID18542697
Molecular FormulaC30H35F2N3O7S
Molecular Weight619.69 g/mol
Exact Mass619.22
IUPAC Nametert-butyl 4-[4-[[(E)-3-(3-cyanophenyl)prop-2-enyl]-(2-ethoxy-2-oxoethyl)sulfonylamino]-2,6-difluorophenoxy]piperidine-1-carboxylate
SMILESCCOC(=O)CS(=O)(=O)N(C/C=C/c1cccc(C#N)c1)c1cc(F)c(OC2CCN(C(=O)OC(C)(C)C)CC2)c(F)c1
InChIInChI=1S/C30H35F2N3O7S/c1-5-40-27(36)20-43(38,39)35(13-7-10-21-8-6-9-22(16-21)19-33)23-17-25(31)28(26(32)18-23)41-24-11-14-34(15-12-24)29(37)42-30(2,3)4/h6-10,16-18,24H,5,11-15,20H2,1-4H3/b10-7+
InChIKeyVOODRXZHXFIFBU-JXMROGBWSA-N
XLogP5.03
TPSA126.24 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.69
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[[(E)-3-(3-cyanophenyl)prop-2-enyl]-(2-ethoxy-2-oxoethyl)sulfonylamino]-2,6-difluorophenoxy]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[[(E)-3-(3-cyanophenyl)prop-2-enyl]-(2-ethoxy-2-oxoethyl)sulfonylamino]-2,6-difluorophenoxy]piperidine-1-carboxylate (CID 18542697) is tert-butyl 4-[4-[[(E)-3-(3-cyanophenyl)prop-2-enyl]-(2-ethoxy-2-oxoethyl)sulfonylamino]-2,6-difluorophenoxy]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[[(E)-3-(3-cyanophenyl)prop-2-enyl]-(2-ethoxy-2-oxoethyl)sulfonylamino]-2,6-difluorophenoxy]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[[(E)-3-(3-cyanophenyl)prop-2-enyl]-(2-ethoxy-2-oxoethyl)sulfonylamino]-2,6-difluorophenoxy]piperidine-1-carboxylate is CCOC(=O)CS(=O)(=O)N(C/C=C/c1cccc(C#N)c1)c1cc(F)c(OC2CCN(C(=O)OC(C)(C)C)CC2)c(F)c1.
What is the InChIKey of tert-butyl 4-[4-[[(E)-3-(3-cyanophenyl)prop-2-enyl]-(2-ethoxy-2-oxoethyl)sulfonylamino]-2,6-difluorophenoxy]piperidine-1-carboxylate?
The InChIKey is VOODRXZHXFIFBU-JXMROGBWSA-N. The full InChI is InChI=1S/C30H35F2N3O7S/c1-5-40-27(36)20-43(38,39)35(13-7-10-21-8-6-9-22(16-21)19-33)23-17-25(31)28(26(32)18-23)41-24-11-14-34(15-12-24)29(37)42-30(2,3)4/h6-10,16-18,24H,5,11-15,20H2,1-4H3/b10-7+.
What are the key properties of tert-butyl 4-[4-[[(E)-3-(3-cyanophenyl)prop-2-enyl]-(2-ethoxy-2-oxoethyl)sulfonylamino]-2,6-difluorophenoxy]piperidine-1-carboxylate?
tert-butyl 4-[4-[[(E)-3-(3-cyanophenyl)prop-2-enyl]-(2-ethoxy-2-oxoethyl)sulfonylamino]-2,6-difluorophenoxy]piperidine-1-carboxylate has a molecular weight of 619.69 g/mol, XLogP of 5.03, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[[(E)-3-(3-cyanophenyl)prop-2-enyl]-(2-ethoxy-2-oxoethyl)sulfonylamino]-2,6-difluorophenoxy]piperidine-1-carboxylate is sourced from PubChem (CID 18542697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).