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

C32H40ClN3O9S — CID 73450100

IUPACtert-butyl 4-[2-chloro-4-[3-[5-cyano-2-(methoxymethoxy)phenyl]prop-2-enyl-(2-ethoxy-2-oxoethyl)sulfonylamino]phenoxy]piperidine-1-carboxylate
SMILESCCOC(=O)CS(=O)(=O)N(CC=Cc1cc(C#N)ccc1OCOC)c1ccc(OC2CCN(C(=O)OC(C)(C)C)CC2)c(Cl)c1
InChIInChI=1S/C32H40ClN3O9S/c1-6-42-30(37)21-46(39,40)36(15-7-8-24-18-23(20-34)9-11-28(24)43-22-41-5)25-10-12-29(27(33)19-25)44-26-13-16-35(17-14-26)31(38)45-32(2,3)4/h7-12,18-19,26H,6,13-17,21-22H2,1-5H3
InChIKeyVIPSGSUPNGYHDD-UHFFFAOYSA-N
MW678.20 g/mol
LogP5.39
Rot. Bonds13

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

tert-butyl 4-[2-chloro-4-[3-[5-cyano-2-(methoxymethoxy)phenyl]prop-2-enyl-(2-ethoxy-2-oxoethyl)sulfonylamino]phenoxy]piperidine-1-carboxylate (PubChem CID 73450100) has the molecular formula C32H40ClN3O9S and a molecular weight of 678.20 g/mol. Its IUPAC name is tert-butyl 4-[2-chloro-4-[3-[5-cyano-2-(methoxymethoxy)phenyl]prop-2-enyl-(2-ethoxy-2-oxoethyl)sulfonylamino]phenoxy]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-chloro-4-[3-[5-cyano-2-(methoxymethoxy)phenyl]prop-2-enyl-(2-ethoxy-2-oxoethyl)sulfonylamino]phenoxy]piperidine-1-carboxylate
PubChem CID73450100
Molecular FormulaC32H40ClN3O9S
Molecular Weight678.20 g/mol
Exact Mass677.22
IUPAC Nametert-butyl 4-[2-chloro-4-[3-[5-cyano-2-(methoxymethoxy)phenyl]prop-2-enyl-(2-ethoxy-2-oxoethyl)sulfonylamino]phenoxy]piperidine-1-carboxylate
SMILESCCOC(=O)CS(=O)(=O)N(CC=Cc1cc(C#N)ccc1OCOC)c1ccc(OC2CCN(C(=O)OC(C)(C)C)CC2)c(Cl)c1
InChIInChI=1S/C32H40ClN3O9S/c1-6-42-30(37)21-46(39,40)36(15-7-8-24-18-23(20-34)9-11-28(24)43-22-41-5)25-10-12-29(27(33)19-25)44-26-13-16-35(17-14-26)31(38)45-32(2,3)4/h7-12,18-19,26H,6,13-17,21-22H2,1-5H3
InChIKeyVIPSGSUPNGYHDD-UHFFFAOYSA-N
XLogP5.39
TPSA144.70 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.20
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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-[4-[3-(3-cyanophenyl)prop-2-enyl-(2-ethoxy-2-oxoethyl)sulfonylamino]-2-methoxyphenoxy]piperidine-1-carboxylate
CID 73450078
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
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
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
ethyl 2-[[4-[1-(benzenecarboximidoyl)piperidin-4-yl]oxy-3-chlorophenyl]-[(E)-3-(3-carbamimidoylphenyl)prop-2-enyl]sulfamoyl]acetate;dihydrochloride
CID 22181083
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
ethyl 2-[[(E)-3-(3-carbamimidoylphenyl)prop-2-enyl]-[3-chloro-4-(1-pyridin-2-ylpiperidin-4-yl)oxyphenyl]sulfamoyl]acetate
CID 22181224
tert-butyl 4-(2-bromo-4-cyanophenoxy)piperidine-1-carboxylate
CID 156598232
ethyl 2-[[(E)-3-(3-carbamimidoylphenyl)prop-2-enyl]-[3-chloro-4-[1-(2-pyridin-2-ylethyl)piperidin-4-yl]oxyphenyl]sulfamoyl]acetate;trihydrochloride
CID 22181022
tert-butyl 4-[4-[[(E)-3-(3-cyanophenyl)-2-methylprop-2-enyl]-ethylsulfonylamino]phenoxy]piperidine-1-carboxylate
CID 20581790

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-chloro-4-[3-[5-cyano-2-(methoxymethoxy)phenyl]prop-2-enyl-(2-ethoxy-2-oxoethyl)sulfonylamino]phenoxy]piperidine-1-carboxylate?
The IUPAC name of 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) is tert-butyl 4-[2-chloro-4-[3-[5-cyano-2-(methoxymethoxy)phenyl]prop-2-enyl-(2-ethoxy-2-oxoethyl)sulfonylamino]phenoxy]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-chloro-4-[3-[5-cyano-2-(methoxymethoxy)phenyl]prop-2-enyl-(2-ethoxy-2-oxoethyl)sulfonylamino]phenoxy]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-chloro-4-[3-[5-cyano-2-(methoxymethoxy)phenyl]prop-2-enyl-(2-ethoxy-2-oxoethyl)sulfonylamino]phenoxy]piperidine-1-carboxylate is CCOC(=O)CS(=O)(=O)N(CC=Cc1cc(C#N)ccc1OCOC)c1ccc(OC2CCN(C(=O)OC(C)(C)C)CC2)c(Cl)c1.
What is the InChIKey of tert-butyl 4-[2-chloro-4-[3-[5-cyano-2-(methoxymethoxy)phenyl]prop-2-enyl-(2-ethoxy-2-oxoethyl)sulfonylamino]phenoxy]piperidine-1-carboxylate?
The InChIKey is VIPSGSUPNGYHDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40ClN3O9S/c1-6-42-30(37)21-46(39,40)36(15-7-8-24-18-23(20-34)9-11-28(24)43-22-41-5)25-10-12-29(27(33)19-25)44-26-13-16-35(17-14-26)31(38)45-32(2,3)4/h7-12,18-19,26H,6,13-17,21-22H2,1-5H3.
What are the key properties of tert-butyl 4-[2-chloro-4-[3-[5-cyano-2-(methoxymethoxy)phenyl]prop-2-enyl-(2-ethoxy-2-oxoethyl)sulfonylamino]phenoxy]piperidine-1-carboxylate?
tert-butyl 4-[2-chloro-4-[3-[5-cyano-2-(methoxymethoxy)phenyl]prop-2-enyl-(2-ethoxy-2-oxoethyl)sulfonylamino]phenoxy]piperidine-1-carboxylate has a molecular weight of 678.20 g/mol, XLogP of 5.39, 13 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-chloro-4-[3-[5-cyano-2-(methoxymethoxy)phenyl]prop-2-enyl-(2-ethoxy-2-oxoethyl)sulfonylamino]phenoxy]piperidine-1-carboxylate is sourced from PubChem (CID 73450100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).