N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-6-chloro-4-methyl-3-oxo-1,4-benzoxazine-8-carboxamide;benzenesulfonic acid

C23H26ClN3O6S — CID 131801108

IUPACN-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-6-chloro-4-methyl-3-oxo-1,4-benzoxazine-8-carboxamide;benzenesulfonic acid
SMILESCN1C(=O)COc2c(C(=O)N[C@H]3CN4CCC3CC4)cc(Cl)cc21.O=S(=O)(O)c1ccccc1
InChIInChI=1S/C17H20ClN3O3.C6H6O3S/c1-20-14-7-11(18)6-12(16(14)24-9-15(20)22)17(23)19-13-8-21-4-2-10(13)3-5-21;7-10(8,9)6-4-2-1-3-5-6/h6-7,10,13H,2-5,8-9H2,1H3,(H,19,23);1-5H,(H,7,8,9)/t13-;/m0./s1
InChIKeyGFVBDLIBPSGFDL-ZOWNYOTGSA-N
MW508.00 g/mol
LogP2.45
Rot. Bonds3

About N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-6-chloro-4-methyl-3-oxo-1,4-benzoxazine-8-carboxamide;benzenesulfonic acid

N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-6-chloro-4-methyl-3-oxo-1,4-benzoxazine-8-carboxamide;benzenesulfonic acid (PubChem CID 131801108) has the molecular formula C23H26ClN3O6S and a molecular weight of 508.00 g/mol. Its IUPAC name is N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-6-chloro-4-methyl-3-oxo-1,4-benzoxazine-8-carboxamide;benzenesulfonic acid.

Molecular Properties

Compound NameN-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-6-chloro-4-methyl-3-oxo-1,4-benzoxazine-8-carboxamide;benzenesulfonic acid
PubChem CID131801108
Molecular FormulaC23H26ClN3O6S
Molecular Weight508.00 g/mol
Exact Mass507.12
IUPAC NameN-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-6-chloro-4-methyl-3-oxo-1,4-benzoxazine-8-carboxamide;benzenesulfonic acid
SMILESCN1C(=O)COc2c(C(=O)N[C@H]3CN4CCC3CC4)cc(Cl)cc21.O=S(=O)(O)c1ccccc1
InChIInChI=1S/C17H20ClN3O3.C6H6O3S/c1-20-14-7-11(18)6-12(16(14)24-9-15(20)22)17(23)19-13-8-21-4-2-10(13)3-5-21;7-10(8,9)6-4-2-1-3-5-6/h6-7,10,13H,2-5,8-9H2,1H3,(H,19,23);1-5H,(H,7,8,9)/t13-;/m0./s1
InChIKeyGFVBDLIBPSGFDL-ZOWNYOTGSA-N
XLogP2.45
TPSA116.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.00
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-6-chloro-4-methyl-3-oxo-1,4-benzoxazine-8-carboxamide;benzenesulfonic acid?
The IUPAC name of N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-6-chloro-4-methyl-3-oxo-1,4-benzoxazine-8-carboxamide;benzenesulfonic acid (CID 131801108) is N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-6-chloro-4-methyl-3-oxo-1,4-benzoxazine-8-carboxamide;benzenesulfonic acid.
What is the SMILES notation for N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-6-chloro-4-methyl-3-oxo-1,4-benzoxazine-8-carboxamide;benzenesulfonic acid?
The canonical SMILES for N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-6-chloro-4-methyl-3-oxo-1,4-benzoxazine-8-carboxamide;benzenesulfonic acid is CN1C(=O)COc2c(C(=O)N[C@H]3CN4CCC3CC4)cc(Cl)cc21.O=S(=O)(O)c1ccccc1.
What is the InChIKey of N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-6-chloro-4-methyl-3-oxo-1,4-benzoxazine-8-carboxamide;benzenesulfonic acid?
The InChIKey is GFVBDLIBPSGFDL-ZOWNYOTGSA-N. The full InChI is InChI=1S/C17H20ClN3O3.C6H6O3S/c1-20-14-7-11(18)6-12(16(14)24-9-15(20)22)17(23)19-13-8-21-4-2-10(13)3-5-21;7-10(8,9)6-4-2-1-3-5-6/h6-7,10,13H,2-5,8-9H2,1H3,(H,19,23);1-5H,(H,7,8,9)/t13-;/m0./s1.
What are the key properties of N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-6-chloro-4-methyl-3-oxo-1,4-benzoxazine-8-carboxamide;benzenesulfonic acid?
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-6-chloro-4-methyl-3-oxo-1,4-benzoxazine-8-carboxamide;benzenesulfonic acid has a molecular weight of 508.00 g/mol, XLogP of 2.45, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-6-chloro-4-methyl-3-oxo-1,4-benzoxazine-8-carboxamide;benzenesulfonic acid is sourced from PubChem (CID 131801108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).