N-[4-[4-(1-azabicyclo[2.2.2]octan-3-yloxy)phenyl]phenyl]methanesulfonamide;(E)-but-2-enedioic acid

C24H28N2O7S — CID 69438181

IUPACN-[4-[4-(1-azabicyclo[2.2.2]octan-3-yloxy)phenyl]phenyl]methanesulfonamide;(E)-but-2-enedioic acid
SMILESCS(=O)(=O)Nc1ccc(-c2ccc(OC3CN4CCC3CC4)cc2)cc1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C20H24N2O3S.C4H4O4/c1-26(23,24)21-18-6-2-15(3-7-18)16-4-8-19(9-5-16)25-20-14-22-12-10-17(20)11-13-22;5-3(6)1-2-4(7)8/h2-9,17,20-21H,10-14H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyPGPWQGOAYSNXKP-WLHGVMLRSA-N
MW488.56 g/mol
LogP2.91
Rot. Bonds7

About N-[4-[4-(1-azabicyclo[2.2.2]octan-3-yloxy)phenyl]phenyl]methanesulfonamide;(E)-but-2-enedioic acid

N-[4-[4-(1-azabicyclo[2.2.2]octan-3-yloxy)phenyl]phenyl]methanesulfonamide;(E)-but-2-enedioic acid (PubChem CID 69438181) has the molecular formula C24H28N2O7S and a molecular weight of 488.56 g/mol. Its IUPAC name is N-[4-[4-(1-azabicyclo[2.2.2]octan-3-yloxy)phenyl]phenyl]methanesulfonamide;(E)-but-2-enedioic acid.

Molecular Properties

Compound NameN-[4-[4-(1-azabicyclo[2.2.2]octan-3-yloxy)phenyl]phenyl]methanesulfonamide;(E)-but-2-enedioic acid
PubChem CID69438181
Molecular FormulaC24H28N2O7S
Molecular Weight488.56 g/mol
Exact Mass488.16
IUPAC NameN-[4-[4-(1-azabicyclo[2.2.2]octan-3-yloxy)phenyl]phenyl]methanesulfonamide;(E)-but-2-enedioic acid
SMILESCS(=O)(=O)Nc1ccc(-c2ccc(OC3CN4CCC3CC4)cc2)cc1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C20H24N2O3S.C4H4O4/c1-26(23,24)21-18-6-2-15(3-7-18)16-4-8-19(9-5-16)25-20-14-22-12-10-17(20)11-13-22;5-3(6)1-2-4(7)8/h2-9,17,20-21H,10-14H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyPGPWQGOAYSNXKP-WLHGVMLRSA-N
XLogP2.91
TPSA133.24 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.56
LogP ≤ 52.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

5-[4-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]phenyl]-2-methylaniline;but-2-enedioic acid
CID 69431498
bis(N-[4-[4-(1-azabicyclo[2.2.2]octan-3-yloxy)phenyl]phenyl]anilino) (E)-but-2-enedioate
CID 87833273
(3R)-3-[4-(4-iodophenyl)phenoxy]-1-azabicyclo[2.2.2]octane
CID 129388136
4-(1-azabicyclo[2.2.2]octan-3-yloxy)benzoic acid
CID 117053480
4-[4-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]phenyl]aniline
CID 11437857
ethane;3-(4-methylphenoxy)-1-azabicyclo[2.2.2]octane
CID 143919466
3-[4-[(E)-2-phenylethenyl]phenoxy]-1-azabicyclo[2.2.2]octane;hydrochloride
CID 18986077
(E)-but-2-enedioic acid;(3R)-3-[6-(2-phenylethynyl)pyridazin-3-yl]oxy-1-azabicyclo[2.2.2]octane
CID 160521461
N-[4-[6-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)pyridazin-3-yl]phenyl]methanesulfonamide;but-2-enedioic acid
CID 67162694
[5-[4-(1-azabicyclo[2.2.2]octan-3-yloxy)phenyl]-3-methylindazol-1-yl] 2,2,2-trifluoroacetate
CID 67069894
N-[4-(methanesulfonamido)phenyl]-2-[4-(4-methylphenoxy)piperidin-1-yl]-2-oxoacetamide
CID 76852356
(E)-but-2-enedioic acid;(3R)-3-prop-2-ynoxy-1-azabicyclo[2.2.2]octane
CID 6918244

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(1-azabicyclo[2.2.2]octan-3-yloxy)phenyl]phenyl]methanesulfonamide;(E)-but-2-enedioic acid?
The IUPAC name of N-[4-[4-(1-azabicyclo[2.2.2]octan-3-yloxy)phenyl]phenyl]methanesulfonamide;(E)-but-2-enedioic acid (CID 69438181) is N-[4-[4-(1-azabicyclo[2.2.2]octan-3-yloxy)phenyl]phenyl]methanesulfonamide;(E)-but-2-enedioic acid.
What is the SMILES notation for N-[4-[4-(1-azabicyclo[2.2.2]octan-3-yloxy)phenyl]phenyl]methanesulfonamide;(E)-but-2-enedioic acid?
The canonical SMILES for N-[4-[4-(1-azabicyclo[2.2.2]octan-3-yloxy)phenyl]phenyl]methanesulfonamide;(E)-but-2-enedioic acid is CS(=O)(=O)Nc1ccc(-c2ccc(OC3CN4CCC3CC4)cc2)cc1.O=C(O)/C=C/C(=O)O.
What is the InChIKey of N-[4-[4-(1-azabicyclo[2.2.2]octan-3-yloxy)phenyl]phenyl]methanesulfonamide;(E)-but-2-enedioic acid?
The InChIKey is PGPWQGOAYSNXKP-WLHGVMLRSA-N. The full InChI is InChI=1S/C20H24N2O3S.C4H4O4/c1-26(23,24)21-18-6-2-15(3-7-18)16-4-8-19(9-5-16)25-20-14-22-12-10-17(20)11-13-22;5-3(6)1-2-4(7)8/h2-9,17,20-21H,10-14H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of N-[4-[4-(1-azabicyclo[2.2.2]octan-3-yloxy)phenyl]phenyl]methanesulfonamide;(E)-but-2-enedioic acid?
N-[4-[4-(1-azabicyclo[2.2.2]octan-3-yloxy)phenyl]phenyl]methanesulfonamide;(E)-but-2-enedioic acid has a molecular weight of 488.56 g/mol, XLogP of 2.91, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(1-azabicyclo[2.2.2]octan-3-yloxy)phenyl]phenyl]methanesulfonamide;(E)-but-2-enedioic acid is sourced from PubChem (CID 69438181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).