2-[[3-[3-(4-cyanophenyl)sulfonylpropyl]-3-azabicyclo[3.2.1]octan-8-yl]-methylamino]-N-propan-2-ylacetamide

C23H34N4O3S — CID 18541038

IUPAC2-[[3-[3-(4-cyanophenyl)sulfonylpropyl]-3-azabicyclo[3.2.1]octan-8-yl]-methylamino]-N-propan-2-ylacetamide
SMILESCC(C)NC(=O)CN(C)C1C2CCC1CN(CCCS(=O)(=O)c1ccc(C#N)cc1)C2
InChIInChI=1S/C23H34N4O3S/c1-17(2)25-22(28)16-26(3)23-19-7-8-20(23)15-27(14-19)11-4-12-31(29,30)21-9-5-18(13-24)6-10-21/h5-6,9-10,17,19-20,23H,4,7-8,11-12,14-16H2,1-3H3,(H,25,28)
InChIKeyBPYDBOAMZGKYBU-UHFFFAOYSA-N
MW446.62 g/mol
LogP1.89
Rot. Bonds9

About 2-[[3-[3-(4-cyanophenyl)sulfonylpropyl]-3-azabicyclo[3.2.1]octan-8-yl]-methylamino]-N-propan-2-ylacetamide

2-[[3-[3-(4-cyanophenyl)sulfonylpropyl]-3-azabicyclo[3.2.1]octan-8-yl]-methylamino]-N-propan-2-ylacetamide (PubChem CID 18541038) has the molecular formula C23H34N4O3S and a molecular weight of 446.62 g/mol. Its IUPAC name is 2-[[3-[3-(4-cyanophenyl)sulfonylpropyl]-3-azabicyclo[3.2.1]octan-8-yl]-methylamino]-N-propan-2-ylacetamide.

Molecular Properties

Compound Name2-[[3-[3-(4-cyanophenyl)sulfonylpropyl]-3-azabicyclo[3.2.1]octan-8-yl]-methylamino]-N-propan-2-ylacetamide
PubChem CID18541038
Molecular FormulaC23H34N4O3S
Molecular Weight446.62 g/mol
Exact Mass446.24
IUPAC Name2-[[3-[3-(4-cyanophenyl)sulfonylpropyl]-3-azabicyclo[3.2.1]octan-8-yl]-methylamino]-N-propan-2-ylacetamide
SMILESCC(C)NC(=O)CN(C)C1C2CCC1CN(CCCS(=O)(=O)c1ccc(C#N)cc1)C2
InChIInChI=1S/C23H34N4O3S/c1-17(2)25-22(28)16-26(3)23-19-7-8-20(23)15-27(14-19)11-4-12-31(29,30)21-9-5-18(13-24)6-10-21/h5-6,9-10,17,19-20,23H,4,7-8,11-12,14-16H2,1-3H3,(H,25,28)
InChIKeyBPYDBOAMZGKYBU-UHFFFAOYSA-N
XLogP1.89
TPSA93.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.62
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[3-[8-[(3,3-dimethyl-2-oxobutyl)-methylamino]-3-azabicyclo[3.2.1]octan-3-yl]propylamino]benzonitrile
CID 18541050
4-[3-[7-[3-(4-acetylpiperazin-1-yl)propyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]propylsulfonyl]benzonitrile
CID 18540420
N-[3-[2-(4-cyanophenoxy)ethyl]-3-azabicyclo[3.2.1]octan-8-yl]-N,2-dimethylpropanamide
CID 18540917
4-cyano-N-methyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]benzamide
CID 9475425
2-[(4-cyanophenyl)methyl-methylamino]-N-propan-2-ylacetamide
CID 8912475
4-[2-[1-cyclopropylethyl(methyl)amino]ethylsulfonyl]benzonitrile
CID 79506980
methyl 2-[2-(4-cyanophenyl)sulfonylethyl-methylamino]acetate
CID 79671266
1-(4-cyanophenyl)sulfonyl-N-propan-2-ylpiperidine-4-carboxamide
CID 26273466
4-[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]ethylsulfonyl]benzonitrile
CID 103722469
4-[2-(azocan-1-yl)ethylsulfonyl]benzonitrile
CID 79497587
4-[2-[3-(methoxymethyl)piperidin-1-yl]ethylsulfonyl]benzonitrile
CID 71980754
3-[2-(4-cyanophenyl)sulfonylethyl-methylamino]-N-methylpropanamide
CID 103722462

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[3-(4-cyanophenyl)sulfonylpropyl]-3-azabicyclo[3.2.1]octan-8-yl]-methylamino]-N-propan-2-ylacetamide?
The IUPAC name of 2-[[3-[3-(4-cyanophenyl)sulfonylpropyl]-3-azabicyclo[3.2.1]octan-8-yl]-methylamino]-N-propan-2-ylacetamide (CID 18541038) is 2-[[3-[3-(4-cyanophenyl)sulfonylpropyl]-3-azabicyclo[3.2.1]octan-8-yl]-methylamino]-N-propan-2-ylacetamide.
What is the SMILES notation for 2-[[3-[3-(4-cyanophenyl)sulfonylpropyl]-3-azabicyclo[3.2.1]octan-8-yl]-methylamino]-N-propan-2-ylacetamide?
The canonical SMILES for 2-[[3-[3-(4-cyanophenyl)sulfonylpropyl]-3-azabicyclo[3.2.1]octan-8-yl]-methylamino]-N-propan-2-ylacetamide is CC(C)NC(=O)CN(C)C1C2CCC1CN(CCCS(=O)(=O)c1ccc(C#N)cc1)C2.
What is the InChIKey of 2-[[3-[3-(4-cyanophenyl)sulfonylpropyl]-3-azabicyclo[3.2.1]octan-8-yl]-methylamino]-N-propan-2-ylacetamide?
The InChIKey is BPYDBOAMZGKYBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N4O3S/c1-17(2)25-22(28)16-26(3)23-19-7-8-20(23)15-27(14-19)11-4-12-31(29,30)21-9-5-18(13-24)6-10-21/h5-6,9-10,17,19-20,23H,4,7-8,11-12,14-16H2,1-3H3,(H,25,28).
What are the key properties of 2-[[3-[3-(4-cyanophenyl)sulfonylpropyl]-3-azabicyclo[3.2.1]octan-8-yl]-methylamino]-N-propan-2-ylacetamide?
2-[[3-[3-(4-cyanophenyl)sulfonylpropyl]-3-azabicyclo[3.2.1]octan-8-yl]-methylamino]-N-propan-2-ylacetamide has a molecular weight of 446.62 g/mol, XLogP of 1.89, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[3-(4-cyanophenyl)sulfonylpropyl]-3-azabicyclo[3.2.1]octan-8-yl]-methylamino]-N-propan-2-ylacetamide is sourced from PubChem (CID 18541038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).