N-[3-[3-(4-cyanophenoxy)-2-hydroxypropyl]-3-azabicyclo[3.2.1]octan-8-yl]-3,4-dimethoxy-N-methylbenzenesulfonamide

C26H33N3O6S — CID 18540923

IUPACN-[3-[3-(4-cyanophenoxy)-2-hydroxypropyl]-3-azabicyclo[3.2.1]octan-8-yl]-3,4-dimethoxy-N-methylbenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)N(C)C2C3CCC2CN(CC(O)COc2ccc(C#N)cc2)C3)cc1OC
InChIInChI=1S/C26H33N3O6S/c1-28(36(31,32)23-10-11-24(33-2)25(12-23)34-3)26-19-6-7-20(26)15-29(14-19)16-21(30)17-35-22-8-4-18(13-27)5-9-22/h4-5,8-12,19-21,26,30H,6-7,14-17H2,1-3H3
InChIKeyOWBVHMSPNKNNNT-UHFFFAOYSA-N
MW515.63 g/mol
LogP2.35
Rot. Bonds10

About N-[3-[3-(4-cyanophenoxy)-2-hydroxypropyl]-3-azabicyclo[3.2.1]octan-8-yl]-3,4-dimethoxy-N-methylbenzenesulfonamide

N-[3-[3-(4-cyanophenoxy)-2-hydroxypropyl]-3-azabicyclo[3.2.1]octan-8-yl]-3,4-dimethoxy-N-methylbenzenesulfonamide (PubChem CID 18540923) has the molecular formula C26H33N3O6S and a molecular weight of 515.63 g/mol. Its IUPAC name is N-[3-[3-(4-cyanophenoxy)-2-hydroxypropyl]-3-azabicyclo[3.2.1]octan-8-yl]-3,4-dimethoxy-N-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[3-[3-(4-cyanophenoxy)-2-hydroxypropyl]-3-azabicyclo[3.2.1]octan-8-yl]-3,4-dimethoxy-N-methylbenzenesulfonamide
PubChem CID18540923
Molecular FormulaC26H33N3O6S
Molecular Weight515.63 g/mol
Exact Mass515.21
IUPAC NameN-[3-[3-(4-cyanophenoxy)-2-hydroxypropyl]-3-azabicyclo[3.2.1]octan-8-yl]-3,4-dimethoxy-N-methylbenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)N(C)C2C3CCC2CN(CC(O)COc2ccc(C#N)cc2)C3)cc1OC
InChIInChI=1S/C26H33N3O6S/c1-28(36(31,32)23-10-11-24(33-2)25(12-23)34-3)26-19-6-7-20(26)15-29(14-19)16-21(30)17-35-22-8-4-18(13-27)5-9-22/h4-5,8-12,19-21,26,30H,6-7,14-17H2,1-3H3
InChIKeyOWBVHMSPNKNNNT-UHFFFAOYSA-N
XLogP2.35
TPSA112.33 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.63
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-[3-[3-(4-cyanophenoxy)-2-hydroxypropyl]-3-azabicyclo[3.2.1]octan-8-yl]-2-methoxy-N-methylacetamide
CID 18540927
4-[4-[3-(4-acetyl-2-methoxyphenoxy)-2-hydroxypropyl]piperazin-1-yl]sulfonylbenzonitrile
CID 55473353
N-[3-[4-(4-cyanophenyl)-4-(3,4-dimethoxyphenoxy)butyl]-3-azabicyclo[3.2.1]octan-8-yl]-N-methylbutane-1-sulfonamide
CID 18541056
4-[2-[3-(3,4-dimethoxyphenyl)sulfonyl-3,8-diazabicyclo[3.2.1]octan-8-yl]ethoxy]benzonitrile
CID 22235625
(4-cyanophenoxy)-[1-[3-(3,4-dimethoxyphenyl)sulfonyl-3,8-diazabicyclo[3.2.1]octan-8-yl]propan-2-yl]carbamic acid
CID 87919432
1-[3-[(2S)-2-amino-3-(4-cyanophenoxy)propyl]-3-azabicyclo[3.2.1]octan-8-yl]-3-(4-methoxyphenyl)-1-methylurea
CID 70037358
4-[2-hydroxy-3-(3-hydroxypiperidin-1-yl)propoxy]benzonitrile
CID 56809850
4-[3-[3-(3,5-dimethylpyrazol-1-yl)azetidin-1-yl]-2-hydroxypropoxy]benzonitrile
CID 56781763
N-[3-[2-(4-cyanophenoxy)ethyl]-3-azabicyclo[3.2.1]octan-8-yl]-N,2-dimethylpropanamide
CID 18540917
4-[3-[[1-(3,4-dimethoxyphenyl)sulfonylpiperidin-4-yl]methylamino]-2-hydroxypropoxy]phenol
CID 18678599
3-[3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-hydroxypropoxy]benzonitrile
CID 115559886
4-[3-(4-ethoxypiperidin-1-yl)-2-hydroxypropoxy]benzonitrile
CID 110901888

Frequently Asked Questions

What is the IUPAC name of N-[3-[3-(4-cyanophenoxy)-2-hydroxypropyl]-3-azabicyclo[3.2.1]octan-8-yl]-3,4-dimethoxy-N-methylbenzenesulfonamide?
The IUPAC name of N-[3-[3-(4-cyanophenoxy)-2-hydroxypropyl]-3-azabicyclo[3.2.1]octan-8-yl]-3,4-dimethoxy-N-methylbenzenesulfonamide (CID 18540923) is N-[3-[3-(4-cyanophenoxy)-2-hydroxypropyl]-3-azabicyclo[3.2.1]octan-8-yl]-3,4-dimethoxy-N-methylbenzenesulfonamide.
What is the SMILES notation for N-[3-[3-(4-cyanophenoxy)-2-hydroxypropyl]-3-azabicyclo[3.2.1]octan-8-yl]-3,4-dimethoxy-N-methylbenzenesulfonamide?
The canonical SMILES for N-[3-[3-(4-cyanophenoxy)-2-hydroxypropyl]-3-azabicyclo[3.2.1]octan-8-yl]-3,4-dimethoxy-N-methylbenzenesulfonamide is COc1ccc(S(=O)(=O)N(C)C2C3CCC2CN(CC(O)COc2ccc(C#N)cc2)C3)cc1OC.
What is the InChIKey of N-[3-[3-(4-cyanophenoxy)-2-hydroxypropyl]-3-azabicyclo[3.2.1]octan-8-yl]-3,4-dimethoxy-N-methylbenzenesulfonamide?
The InChIKey is OWBVHMSPNKNNNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N3O6S/c1-28(36(31,32)23-10-11-24(33-2)25(12-23)34-3)26-19-6-7-20(26)15-29(14-19)16-21(30)17-35-22-8-4-18(13-27)5-9-22/h4-5,8-12,19-21,26,30H,6-7,14-17H2,1-3H3.
What are the key properties of N-[3-[3-(4-cyanophenoxy)-2-hydroxypropyl]-3-azabicyclo[3.2.1]octan-8-yl]-3,4-dimethoxy-N-methylbenzenesulfonamide?
N-[3-[3-(4-cyanophenoxy)-2-hydroxypropyl]-3-azabicyclo[3.2.1]octan-8-yl]-3,4-dimethoxy-N-methylbenzenesulfonamide has a molecular weight of 515.63 g/mol, XLogP of 2.35, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-(4-cyanophenoxy)-2-hydroxypropyl]-3-azabicyclo[3.2.1]octan-8-yl]-3,4-dimethoxy-N-methylbenzenesulfonamide is sourced from PubChem (CID 18540923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).