[4-[3-(1,3-benzodioxol-5-ylsulfonylamino)-4-(2-methoxyphenoxy)-5-[2-(pyridin-2-ylcarbamoyloxy)ethoxy]benzoyl]piperazin-1-yl] ethyl carbonate

C36H37N5O13S — CID 70131942

IUPAC[4-[3-(1,3-benzodioxol-5-ylsulfonylamino)-4-(2-methoxyphenoxy)-5-[2-(pyridin-2-ylcarbamoyloxy)ethoxy]benzoyl]piperazin-1-yl] ethyl carbonate
SMILESCCOC(=O)ON1CCN(C(=O)c2cc(NS(=O)(=O)c3ccc4c(c3)OCO4)c(Oc3ccccc3OC)c(OCCOC(=O)Nc3ccccn3)c2)CC1
InChIInChI=1S/C36H37N5O13S/c1-3-48-36(44)54-41-16-14-40(15-17-41)34(42)24-20-26(39-55(45,46)25-11-12-28-30(22-25)52-23-51-28)33(53-29-9-5-4-8-27(29)47-2)31(21-24)49-18-19-50-35(43)38-32-10-6-7-13-37-32/h4-13,20-22,39H,3,14-19,23H2,1-2H3,(H,37,38,43)
InChIKeySRDKNFDZQHDNOZ-UHFFFAOYSA-N
MW779.78 g/mol
LogP4.89
Rot. Bonds14

About [4-[3-(1,3-benzodioxol-5-ylsulfonylamino)-4-(2-methoxyphenoxy)-5-[2-(pyridin-2-ylcarbamoyloxy)ethoxy]benzoyl]piperazin-1-yl] ethyl carbonate

[4-[3-(1,3-benzodioxol-5-ylsulfonylamino)-4-(2-methoxyphenoxy)-5-[2-(pyridin-2-ylcarbamoyloxy)ethoxy]benzoyl]piperazin-1-yl] ethyl carbonate (PubChem CID 70131942) has the molecular formula C36H37N5O13S and a molecular weight of 779.78 g/mol. Its IUPAC name is [4-[3-(1,3-benzodioxol-5-ylsulfonylamino)-4-(2-methoxyphenoxy)-5-[2-(pyridin-2-ylcarbamoyloxy)ethoxy]benzoyl]piperazin-1-yl] ethyl carbonate.

Molecular Properties

Compound Name[4-[3-(1,3-benzodioxol-5-ylsulfonylamino)-4-(2-methoxyphenoxy)-5-[2-(pyridin-2-ylcarbamoyloxy)ethoxy]benzoyl]piperazin-1-yl] ethyl carbonate
PubChem CID70131942
Molecular FormulaC36H37N5O13S
Molecular Weight779.78 g/mol
Exact Mass779.21
IUPAC Name[4-[3-(1,3-benzodioxol-5-ylsulfonylamino)-4-(2-methoxyphenoxy)-5-[2-(pyridin-2-ylcarbamoyloxy)ethoxy]benzoyl]piperazin-1-yl] ethyl carbonate
SMILESCCOC(=O)ON1CCN(C(=O)c2cc(NS(=O)(=O)c3ccc4c(c3)OCO4)c(Oc3ccccc3OC)c(OCCOC(=O)Nc3ccccn3)c2)CC1
InChIInChI=1S/C36H37N5O13S/c1-3-48-36(44)54-41-16-14-40(15-17-41)34(42)24-20-26(39-55(45,46)25-11-12-28-30(22-25)52-23-51-28)33(53-29-9-5-4-8-27(29)47-2)31(21-24)49-18-19-50-35(43)38-32-10-6-7-13-37-32/h4-13,20-22,39H,3,14-19,23H2,1-2H3,(H,37,38,43)
InChIKeySRDKNFDZQHDNOZ-UHFFFAOYSA-N
XLogP4.89
TPSA202.62 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds14
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500779.78
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[3-(1,3-benzodioxol-5-ylsulfonylamino)-4-(2-methoxyphenoxy)-5-[2-(pyridin-2-ylcarbamoyloxy)ethoxy]benzoyl]piperazin-1-yl] ethyl carbonate?
The IUPAC name of [4-[3-(1,3-benzodioxol-5-ylsulfonylamino)-4-(2-methoxyphenoxy)-5-[2-(pyridin-2-ylcarbamoyloxy)ethoxy]benzoyl]piperazin-1-yl] ethyl carbonate (CID 70131942) is [4-[3-(1,3-benzodioxol-5-ylsulfonylamino)-4-(2-methoxyphenoxy)-5-[2-(pyridin-2-ylcarbamoyloxy)ethoxy]benzoyl]piperazin-1-yl] ethyl carbonate.
What is the SMILES notation for [4-[3-(1,3-benzodioxol-5-ylsulfonylamino)-4-(2-methoxyphenoxy)-5-[2-(pyridin-2-ylcarbamoyloxy)ethoxy]benzoyl]piperazin-1-yl] ethyl carbonate?
The canonical SMILES for [4-[3-(1,3-benzodioxol-5-ylsulfonylamino)-4-(2-methoxyphenoxy)-5-[2-(pyridin-2-ylcarbamoyloxy)ethoxy]benzoyl]piperazin-1-yl] ethyl carbonate is CCOC(=O)ON1CCN(C(=O)c2cc(NS(=O)(=O)c3ccc4c(c3)OCO4)c(Oc3ccccc3OC)c(OCCOC(=O)Nc3ccccn3)c2)CC1.
What is the InChIKey of [4-[3-(1,3-benzodioxol-5-ylsulfonylamino)-4-(2-methoxyphenoxy)-5-[2-(pyridin-2-ylcarbamoyloxy)ethoxy]benzoyl]piperazin-1-yl] ethyl carbonate?
The InChIKey is SRDKNFDZQHDNOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H37N5O13S/c1-3-48-36(44)54-41-16-14-40(15-17-41)34(42)24-20-26(39-55(45,46)25-11-12-28-30(22-25)52-23-51-28)33(53-29-9-5-4-8-27(29)47-2)31(21-24)49-18-19-50-35(43)38-32-10-6-7-13-37-32/h4-13,20-22,39H,3,14-19,23H2,1-2H3,(H,37,38,43).
What are the key properties of [4-[3-(1,3-benzodioxol-5-ylsulfonylamino)-4-(2-methoxyphenoxy)-5-[2-(pyridin-2-ylcarbamoyloxy)ethoxy]benzoyl]piperazin-1-yl] ethyl carbonate?
[4-[3-(1,3-benzodioxol-5-ylsulfonylamino)-4-(2-methoxyphenoxy)-5-[2-(pyridin-2-ylcarbamoyloxy)ethoxy]benzoyl]piperazin-1-yl] ethyl carbonate has a molecular weight of 779.78 g/mol, XLogP of 4.89, 14 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-(1,3-benzodioxol-5-ylsulfonylamino)-4-(2-methoxyphenoxy)-5-[2-(pyridin-2-ylcarbamoyloxy)ethoxy]benzoyl]piperazin-1-yl] ethyl carbonate is sourced from PubChem (CID 70131942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).