N-[3-[4-(4-cyanophenyl)-4-(3,4-dimethoxyphenoxy)butyl]-3-azabicyclo[3.2.1]octan-8-yl]-N-methylbutane-1-sulfonamide

C31H43N3O5S — CID 18541056

IUPACN-[3-[4-(4-cyanophenyl)-4-(3,4-dimethoxyphenoxy)butyl]-3-azabicyclo[3.2.1]octan-8-yl]-N-methylbutane-1-sulfonamide
SMILESCCCCS(=O)(=O)N(C)C1C2CCC1CN(CCCC(Oc1ccc(OC)c(OC)c1)c1ccc(C#N)cc1)C2
InChIInChI=1S/C31H43N3O5S/c1-5-6-18-40(35,36)33(2)31-25-13-14-26(31)22-34(21-25)17-7-8-28(24-11-9-23(20-32)10-12-24)39-27-15-16-29(37-3)30(19-27)38-4/h9-12,15-16,19,25-26,28,31H,5-8,13-14,17-18,21-22H2,1-4H3
InChIKeyHMNYFJBRCYJKCU-UHFFFAOYSA-N
MW569.77 g/mol
LogP5.25
Rot. Bonds14

About N-[3-[4-(4-cyanophenyl)-4-(3,4-dimethoxyphenoxy)butyl]-3-azabicyclo[3.2.1]octan-8-yl]-N-methylbutane-1-sulfonamide

N-[3-[4-(4-cyanophenyl)-4-(3,4-dimethoxyphenoxy)butyl]-3-azabicyclo[3.2.1]octan-8-yl]-N-methylbutane-1-sulfonamide (PubChem CID 18541056) has the molecular formula C31H43N3O5S and a molecular weight of 569.77 g/mol. Its IUPAC name is N-[3-[4-(4-cyanophenyl)-4-(3,4-dimethoxyphenoxy)butyl]-3-azabicyclo[3.2.1]octan-8-yl]-N-methylbutane-1-sulfonamide.

Molecular Properties

Compound NameN-[3-[4-(4-cyanophenyl)-4-(3,4-dimethoxyphenoxy)butyl]-3-azabicyclo[3.2.1]octan-8-yl]-N-methylbutane-1-sulfonamide
PubChem CID18541056
Molecular FormulaC31H43N3O5S
Molecular Weight569.77 g/mol
Exact Mass569.29
IUPAC NameN-[3-[4-(4-cyanophenyl)-4-(3,4-dimethoxyphenoxy)butyl]-3-azabicyclo[3.2.1]octan-8-yl]-N-methylbutane-1-sulfonamide
SMILESCCCCS(=O)(=O)N(C)C1C2CCC1CN(CCCC(Oc1ccc(OC)c(OC)c1)c1ccc(C#N)cc1)C2
InChIInChI=1S/C31H43N3O5S/c1-5-6-18-40(35,36)33(2)31-25-13-14-26(31)22-34(21-25)17-7-8-28(24-11-9-23(20-32)10-12-24)39-27-15-16-29(37-3)30(19-27)38-4/h9-12,15-16,19,25-26,28,31H,5-8,13-14,17-18,21-22H2,1-4H3
InChIKeyHMNYFJBRCYJKCU-UHFFFAOYSA-N
XLogP5.25
TPSA92.10 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.77
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-[3-[4-(4-cyanophenyl)-4-(3,4-dimethoxyphenyl)butyl]-3-azabicyclo[3.2.1]octan-8-yl]-3-hexyl-1-methylurea
CID 172831021
4-[4-(3-benzyl-3,8-diazabicyclo[3.2.1]octan-8-yl)-1-(3,4-dimethoxyphenoxy)butyl]benzonitrile
CID 22235385
2-[8-[4-(4-cyanophenyl)-4-(3,4-dimethoxyphenoxy)butyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-N-[4-(dimethylamino)phenyl]acetamide
CID 139987426
N-[3-[3-(4-cyanophenoxy)-2-hydroxypropyl]-3-azabicyclo[3.2.1]octan-8-yl]-3,4-dimethoxy-N-methylbenzenesulfonamide
CID 18540923
4-[(1S)-1-(3,4-dimethoxyphenoxy)but-3-enyl]benzonitrile
CID 129391063
4-[4-(3,4-dimethoxyphenoxy)-4-[8-[(3,3-dimethyl-2-oxobutyl)-methylamino]-3-azabicyclo[3.2.1]octan-3-yl]butyl]benzonitrile
CID 70147615
8-[[4-(4-cyanophenyl)-4-(3,4-dimethoxyphenyl)butyl]-methylamino]-N-ethyl-3-azabicyclo[3.2.1]octane-3-carboxamide
CID 172757084
N-[3-[2-(4-cyanophenoxy)ethyl]-3-azabicyclo[3.2.1]octan-8-yl]-N,2-dimethylpropanamide
CID 18540917
2-[[3-[3-(4-cyanophenyl)sulfonylpropyl]-3-azabicyclo[3.2.1]octan-8-yl]-methylamino]-N-propan-2-ylacetamide
CID 18541038
4-[2-[3-(3,4-dimethoxyphenyl)sulfonyl-3,8-diazabicyclo[3.2.1]octan-8-yl]ethoxy]benzonitrile
CID 22235625
2-cyanopropan-2-yl N-[3-[2-(4-cyanophenoxy)ethyl]-3-azabicyclo[3.2.1]octan-8-yl]-N-methylcarbamate
CID 18541029
[(2S)-1-[8-[butylcarbamoyl(methyl)amino]-3-azabicyclo[3.2.1]octan-3-yl]-3-(4-cyanophenoxy)propan-2-yl] carbamate
CID 172854361

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(4-cyanophenyl)-4-(3,4-dimethoxyphenoxy)butyl]-3-azabicyclo[3.2.1]octan-8-yl]-N-methylbutane-1-sulfonamide?
The IUPAC name of N-[3-[4-(4-cyanophenyl)-4-(3,4-dimethoxyphenoxy)butyl]-3-azabicyclo[3.2.1]octan-8-yl]-N-methylbutane-1-sulfonamide (CID 18541056) is N-[3-[4-(4-cyanophenyl)-4-(3,4-dimethoxyphenoxy)butyl]-3-azabicyclo[3.2.1]octan-8-yl]-N-methylbutane-1-sulfonamide.
What is the SMILES notation for N-[3-[4-(4-cyanophenyl)-4-(3,4-dimethoxyphenoxy)butyl]-3-azabicyclo[3.2.1]octan-8-yl]-N-methylbutane-1-sulfonamide?
The canonical SMILES for N-[3-[4-(4-cyanophenyl)-4-(3,4-dimethoxyphenoxy)butyl]-3-azabicyclo[3.2.1]octan-8-yl]-N-methylbutane-1-sulfonamide is CCCCS(=O)(=O)N(C)C1C2CCC1CN(CCCC(Oc1ccc(OC)c(OC)c1)c1ccc(C#N)cc1)C2.
What is the InChIKey of N-[3-[4-(4-cyanophenyl)-4-(3,4-dimethoxyphenoxy)butyl]-3-azabicyclo[3.2.1]octan-8-yl]-N-methylbutane-1-sulfonamide?
The InChIKey is HMNYFJBRCYJKCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H43N3O5S/c1-5-6-18-40(35,36)33(2)31-25-13-14-26(31)22-34(21-25)17-7-8-28(24-11-9-23(20-32)10-12-24)39-27-15-16-29(37-3)30(19-27)38-4/h9-12,15-16,19,25-26,28,31H,5-8,13-14,17-18,21-22H2,1-4H3.
What are the key properties of N-[3-[4-(4-cyanophenyl)-4-(3,4-dimethoxyphenoxy)butyl]-3-azabicyclo[3.2.1]octan-8-yl]-N-methylbutane-1-sulfonamide?
N-[3-[4-(4-cyanophenyl)-4-(3,4-dimethoxyphenoxy)butyl]-3-azabicyclo[3.2.1]octan-8-yl]-N-methylbutane-1-sulfonamide has a molecular weight of 569.77 g/mol, XLogP of 5.25, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(4-cyanophenyl)-4-(3,4-dimethoxyphenoxy)butyl]-3-azabicyclo[3.2.1]octan-8-yl]-N-methylbutane-1-sulfonamide is sourced from PubChem (CID 18541056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).