N-(1-azabicyclo[2.2.2]octan-3-yl)-4-[[5-chloro-3-[(3,4-dichlorophenyl)sulfonylamino]-2-pyridinyl]oxy]benzamide

C25H23Cl3N4O4S — CID 59849824

IUPACN-(1-azabicyclo[2.2.2]octan-3-yl)-4-[[5-chloro-3-[(3,4-dichlorophenyl)sulfonylamino]-2-pyridinyl]oxy]benzamide
SMILESO=C(NC1CN2CCC1CC2)c1ccc(Oc2ncc(Cl)cc2NS(=O)(=O)c2ccc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C25H23Cl3N4O4S/c26-17-11-22(31-37(34,35)19-5-6-20(27)21(28)12-19)25(29-13-17)36-18-3-1-16(2-4-18)24(33)30-23-14-32-9-7-15(23)8-10-32/h1-6,11-13,15,23,31H,7-10,14H2,(H,30,33)
InChIKeyZGXYBYCNPSEESX-UHFFFAOYSA-N
MW581.91 g/mol
LogP5.46
Rot. Bonds7

About N-(1-azabicyclo[2.2.2]octan-3-yl)-4-[[5-chloro-3-[(3,4-dichlorophenyl)sulfonylamino]-2-pyridinyl]oxy]benzamide

N-(1-azabicyclo[2.2.2]octan-3-yl)-4-[[5-chloro-3-[(3,4-dichlorophenyl)sulfonylamino]-2-pyridinyl]oxy]benzamide (PubChem CID 59849824) has the molecular formula C25H23Cl3N4O4S and a molecular weight of 581.91 g/mol. Its IUPAC name is N-(1-azabicyclo[2.2.2]octan-3-yl)-4-[[5-chloro-3-[(3,4-dichlorophenyl)sulfonylamino]-2-pyridinyl]oxy]benzamide.

Molecular Properties

Compound NameN-(1-azabicyclo[2.2.2]octan-3-yl)-4-[[5-chloro-3-[(3,4-dichlorophenyl)sulfonylamino]-2-pyridinyl]oxy]benzamide
PubChem CID59849824
Molecular FormulaC25H23Cl3N4O4S
Molecular Weight581.91 g/mol
Exact Mass580.05
IUPAC NameN-(1-azabicyclo[2.2.2]octan-3-yl)-4-[[5-chloro-3-[(3,4-dichlorophenyl)sulfonylamino]-2-pyridinyl]oxy]benzamide
SMILESO=C(NC1CN2CCC1CC2)c1ccc(Oc2ncc(Cl)cc2NS(=O)(=O)c2ccc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C25H23Cl3N4O4S/c26-17-11-22(31-37(34,35)19-5-6-20(27)21(28)12-19)25(29-13-17)36-18-3-1-16(2-4-18)24(33)30-23-14-32-9-7-15(23)8-10-32/h1-6,11-13,15,23,31H,7-10,14H2,(H,30,33)
InChIKeyZGXYBYCNPSEESX-UHFFFAOYSA-N
XLogP5.46
TPSA100.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.91
LogP ≤ 55.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(1-azabicyclo[2.2.2]octan-3-yl)-4-[[5-chloro-3-[(3,4-dichlorophenyl)sulfonylamino]-2-pyridinyl]oxy]benzamide?
The IUPAC name of N-(1-azabicyclo[2.2.2]octan-3-yl)-4-[[5-chloro-3-[(3,4-dichlorophenyl)sulfonylamino]-2-pyridinyl]oxy]benzamide (CID 59849824) is N-(1-azabicyclo[2.2.2]octan-3-yl)-4-[[5-chloro-3-[(3,4-dichlorophenyl)sulfonylamino]-2-pyridinyl]oxy]benzamide.
What is the SMILES notation for N-(1-azabicyclo[2.2.2]octan-3-yl)-4-[[5-chloro-3-[(3,4-dichlorophenyl)sulfonylamino]-2-pyridinyl]oxy]benzamide?
The canonical SMILES for N-(1-azabicyclo[2.2.2]octan-3-yl)-4-[[5-chloro-3-[(3,4-dichlorophenyl)sulfonylamino]-2-pyridinyl]oxy]benzamide is O=C(NC1CN2CCC1CC2)c1ccc(Oc2ncc(Cl)cc2NS(=O)(=O)c2ccc(Cl)c(Cl)c2)cc1.
What is the InChIKey of N-(1-azabicyclo[2.2.2]octan-3-yl)-4-[[5-chloro-3-[(3,4-dichlorophenyl)sulfonylamino]-2-pyridinyl]oxy]benzamide?
The InChIKey is ZGXYBYCNPSEESX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23Cl3N4O4S/c26-17-11-22(31-37(34,35)19-5-6-20(27)21(28)12-19)25(29-13-17)36-18-3-1-16(2-4-18)24(33)30-23-14-32-9-7-15(23)8-10-32/h1-6,11-13,15,23,31H,7-10,14H2,(H,30,33).
What are the key properties of N-(1-azabicyclo[2.2.2]octan-3-yl)-4-[[5-chloro-3-[(3,4-dichlorophenyl)sulfonylamino]-2-pyridinyl]oxy]benzamide?
N-(1-azabicyclo[2.2.2]octan-3-yl)-4-[[5-chloro-3-[(3,4-dichlorophenyl)sulfonylamino]-2-pyridinyl]oxy]benzamide has a molecular weight of 581.91 g/mol, XLogP of 5.46, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-azabicyclo[2.2.2]octan-3-yl)-4-[[5-chloro-3-[(3,4-dichlorophenyl)sulfonylamino]-2-pyridinyl]oxy]benzamide is sourced from PubChem (CID 59849824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).