tert-butyl 4-[2-chloro-3-[(E)-4-[5-cyano-2-(methoxymethoxy)phenyl]-2-hydroxybut-3-enyl]-4-[(2-ethoxy-2-oxoethyl)sulfonylamino]phenoxy]piperidine-1-carboxylate

C33H42ClN3O10S — CID 139910696

IUPACtert-butyl 4-[2-chloro-3-[(E)-4-[5-cyano-2-(methoxymethoxy)phenyl]-2-hydroxybut-3-enyl]-4-[(2-ethoxy-2-oxoethyl)sulfonylamino]phenoxy]piperidine-1-carboxylate
SMILESCCOC(=O)CS(=O)(=O)Nc1ccc(OC2CCN(C(=O)OC(C)(C)C)CC2)c(Cl)c1CC(O)/C=C/c1cc(C#N)ccc1OCOC
InChIInChI=1S/C33H42ClN3O10S/c1-6-44-30(39)20-48(41,42)36-27-10-12-29(46-25-13-15-37(16-14-25)32(40)47-33(2,3)4)31(34)26(27)18-24(38)9-8-23-17-22(19-35)7-11-28(23)45-21-43-5/h7-12,17,24-25,36,38H,6,13-16,18,20-21H2,1-5H3/b9-8+
InChIKeyXYEALFBSGGUICO-CMDGGOBGSA-N
MW708.23 g/mol
LogP4.89
Rot. Bonds14

About tert-butyl 4-[2-chloro-3-[(E)-4-[5-cyano-2-(methoxymethoxy)phenyl]-2-hydroxybut-3-enyl]-4-[(2-ethoxy-2-oxoethyl)sulfonylamino]phenoxy]piperidine-1-carboxylate

tert-butyl 4-[2-chloro-3-[(E)-4-[5-cyano-2-(methoxymethoxy)phenyl]-2-hydroxybut-3-enyl]-4-[(2-ethoxy-2-oxoethyl)sulfonylamino]phenoxy]piperidine-1-carboxylate (PubChem CID 139910696) has the molecular formula C33H42ClN3O10S and a molecular weight of 708.23 g/mol. Its IUPAC name is tert-butyl 4-[2-chloro-3-[(E)-4-[5-cyano-2-(methoxymethoxy)phenyl]-2-hydroxybut-3-enyl]-4-[(2-ethoxy-2-oxoethyl)sulfonylamino]phenoxy]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-chloro-3-[(E)-4-[5-cyano-2-(methoxymethoxy)phenyl]-2-hydroxybut-3-enyl]-4-[(2-ethoxy-2-oxoethyl)sulfonylamino]phenoxy]piperidine-1-carboxylate
PubChem CID139910696
Molecular FormulaC33H42ClN3O10S
Molecular Weight708.23 g/mol
Exact Mass707.23
IUPAC Nametert-butyl 4-[2-chloro-3-[(E)-4-[5-cyano-2-(methoxymethoxy)phenyl]-2-hydroxybut-3-enyl]-4-[(2-ethoxy-2-oxoethyl)sulfonylamino]phenoxy]piperidine-1-carboxylate
SMILESCCOC(=O)CS(=O)(=O)Nc1ccc(OC2CCN(C(=O)OC(C)(C)C)CC2)c(Cl)c1CC(O)/C=C/c1cc(C#N)ccc1OCOC
InChIInChI=1S/C33H42ClN3O10S/c1-6-44-30(39)20-48(41,42)36-27-10-12-29(46-25-13-15-37(16-14-25)32(40)47-33(2,3)4)31(34)26(27)18-24(38)9-8-23-17-22(19-35)7-11-28(23)45-21-43-5/h7-12,17,24-25,36,38H,6,13-16,18,20-21H2,1-5H3/b9-8+
InChIKeyXYEALFBSGGUICO-CMDGGOBGSA-N
XLogP4.89
TPSA173.72 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500708.23
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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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
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-[4-[3-(3-cyanophenyl)prop-2-enyl-(2-ethoxy-2-oxoethyl)sulfonylamino]-2-methoxyphenoxy]piperidine-1-carboxylate
CID 73450078
tert-butyl 4-(2-bromo-4-cyanophenoxy)piperidine-1-carboxylate
CID 156598232
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
tert-butyl 4-[[6-chloro-2-(7-cyanonaphthalen-2-yl)-1-(2-ethoxy-2-oxoethyl)sulfonyl-2,3-dihydroindol-5-yl]oxy]piperidine-1-carboxylate
CID 139880535
tert-butyl 4-(2-chloro-5-cyanoanilino)piperidine-1-carboxylate
CID 103750129
tert-butyl 4-[4-[2-(3-cyanophenoxy)ethyl-(2-ethoxy-2-oxoethyl)sulfonylamino]phenoxy]piperidine-1-carboxylate
CID 68830541
tert-butyl 4-(2-amino-5-cyanoanilino)piperidine-1-carboxylate
CID 118209077
tert-butyl 4-[3-[(E)-4-(3-cyanophenyl)-2-hydroxybut-3-enyl]-4-nitrophenoxy]piperidine-1-carboxylate
CID 139910728
tert-butyl 4-[5-cyano-2-(3,5-dichlorophenoxy)phenyl]sulfonylpiperidine-1-carboxylate;ethane
CID 142944501
tert-butyl 4-(4-cyano-2-nitrosoanilino)piperidine-1-carboxylate
CID 143720503

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-chloro-3-[(E)-4-[5-cyano-2-(methoxymethoxy)phenyl]-2-hydroxybut-3-enyl]-4-[(2-ethoxy-2-oxoethyl)sulfonylamino]phenoxy]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-chloro-3-[(E)-4-[5-cyano-2-(methoxymethoxy)phenyl]-2-hydroxybut-3-enyl]-4-[(2-ethoxy-2-oxoethyl)sulfonylamino]phenoxy]piperidine-1-carboxylate (CID 139910696) is tert-butyl 4-[2-chloro-3-[(E)-4-[5-cyano-2-(methoxymethoxy)phenyl]-2-hydroxybut-3-enyl]-4-[(2-ethoxy-2-oxoethyl)sulfonylamino]phenoxy]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-chloro-3-[(E)-4-[5-cyano-2-(methoxymethoxy)phenyl]-2-hydroxybut-3-enyl]-4-[(2-ethoxy-2-oxoethyl)sulfonylamino]phenoxy]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-chloro-3-[(E)-4-[5-cyano-2-(methoxymethoxy)phenyl]-2-hydroxybut-3-enyl]-4-[(2-ethoxy-2-oxoethyl)sulfonylamino]phenoxy]piperidine-1-carboxylate is CCOC(=O)CS(=O)(=O)Nc1ccc(OC2CCN(C(=O)OC(C)(C)C)CC2)c(Cl)c1CC(O)/C=C/c1cc(C#N)ccc1OCOC.
What is the InChIKey of tert-butyl 4-[2-chloro-3-[(E)-4-[5-cyano-2-(methoxymethoxy)phenyl]-2-hydroxybut-3-enyl]-4-[(2-ethoxy-2-oxoethyl)sulfonylamino]phenoxy]piperidine-1-carboxylate?
The InChIKey is XYEALFBSGGUICO-CMDGGOBGSA-N. The full InChI is InChI=1S/C33H42ClN3O10S/c1-6-44-30(39)20-48(41,42)36-27-10-12-29(46-25-13-15-37(16-14-25)32(40)47-33(2,3)4)31(34)26(27)18-24(38)9-8-23-17-22(19-35)7-11-28(23)45-21-43-5/h7-12,17,24-25,36,38H,6,13-16,18,20-21H2,1-5H3/b9-8+.
What are the key properties of tert-butyl 4-[2-chloro-3-[(E)-4-[5-cyano-2-(methoxymethoxy)phenyl]-2-hydroxybut-3-enyl]-4-[(2-ethoxy-2-oxoethyl)sulfonylamino]phenoxy]piperidine-1-carboxylate?
tert-butyl 4-[2-chloro-3-[(E)-4-[5-cyano-2-(methoxymethoxy)phenyl]-2-hydroxybut-3-enyl]-4-[(2-ethoxy-2-oxoethyl)sulfonylamino]phenoxy]piperidine-1-carboxylate has a molecular weight of 708.23 g/mol, XLogP of 4.89, 14 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-chloro-3-[(E)-4-[5-cyano-2-(methoxymethoxy)phenyl]-2-hydroxybut-3-enyl]-4-[(2-ethoxy-2-oxoethyl)sulfonylamino]phenoxy]piperidine-1-carboxylate is sourced from PubChem (CID 139910696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).