N-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-4-methylsulfinylbenzamide

C15H21N3O2S — CID 167951747

IUPACN-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-4-methylsulfinylbenzamide
SMILESCS(=O)c1ccc(C(=O)NCC2CN3CCN2CC3)cc1
InChIInChI=1S/C15H21N3O2S/c1-21(20)14-4-2-12(3-5-14)15(19)16-10-13-11-17-6-8-18(13)9-7-17/h2-5,13H,6-11H2,1H3,(H,16,19)
InChIKeyAKLSPGXKWQIMNN-UHFFFAOYSA-N
MW307.42 g/mol
LogP0.15
Rot. Bonds4

About N-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-4-methylsulfinylbenzamide

N-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-4-methylsulfinylbenzamide (PubChem CID 167951747) has the molecular formula C15H21N3O2S and a molecular weight of 307.42 g/mol. Its IUPAC name is N-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-4-methylsulfinylbenzamide.

Molecular Properties

Compound NameN-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-4-methylsulfinylbenzamide
PubChem CID167951747
Molecular FormulaC15H21N3O2S
Molecular Weight307.42 g/mol
Exact Mass307.14
IUPAC NameN-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-4-methylsulfinylbenzamide
SMILESCS(=O)c1ccc(C(=O)NCC2CN3CCN2CC3)cc1
InChIInChI=1S/C15H21N3O2S/c1-21(20)14-4-2-12(3-5-14)15(19)16-10-13-11-17-6-8-18(13)9-7-17/h2-5,13H,6-11H2,1H3,(H,16,19)
InChIKeyAKLSPGXKWQIMNN-UHFFFAOYSA-N
XLogP0.15
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.42
LogP ≤ 50.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-N-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)pyridine-2,5-dicarboxamide
CID 146091681
N-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-3,5-bis(trifluoromethyl)benzamide
CID 90567505
N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-4-methylsulfinylbenzamide
CID 49096803
N-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-3-(trifluoromethyl)benzamide
CID 90567503
4-[(S)-methylsulfinyl]-N-[(4-pyrrolidin-1-ylphenyl)methyl]benzamide
CID 35616770
N-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-2-(4-phenylphenyl)acetamide
CID 90567577
N-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-5-methyl-1-phenylpyrazole-4-carboxamide
CID 90567422
N-[[2-(4-methoxyphenyl)-1-methylpiperidin-3-yl]methyl]-4-methylsulfinylbenzamide
CID 86958503
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-4-[(R)-methylsulfinyl]benzamide
CID 37495319
cyclopropyl-[methyl-[2-[4-[[(4-methylsulfinylbenzoyl)amino]methyl]piperidin-1-yl]ethylamino]phosphanyl]phosphinous acid
CID 134422866
N,N-diethyl-4-[[(4-methylsulfinylbenzoyl)amino]methyl]benzamide
CID 86983565
4-amino-N-[(1,4-dimethylpiperazin-2-yl)methyl]benzamide
CID 63884571

Frequently Asked Questions

What is the IUPAC name of N-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-4-methylsulfinylbenzamide?
The IUPAC name of N-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-4-methylsulfinylbenzamide (CID 167951747) is N-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-4-methylsulfinylbenzamide.
What is the SMILES notation for N-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-4-methylsulfinylbenzamide?
The canonical SMILES for N-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-4-methylsulfinylbenzamide is CS(=O)c1ccc(C(=O)NCC2CN3CCN2CC3)cc1.
What is the InChIKey of N-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-4-methylsulfinylbenzamide?
The InChIKey is AKLSPGXKWQIMNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O2S/c1-21(20)14-4-2-12(3-5-14)15(19)16-10-13-11-17-6-8-18(13)9-7-17/h2-5,13H,6-11H2,1H3,(H,16,19).
What are the key properties of N-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-4-methylsulfinylbenzamide?
N-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-4-methylsulfinylbenzamide has a molecular weight of 307.42 g/mol, XLogP of 0.15, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-4-methylsulfinylbenzamide is sourced from PubChem (CID 167951747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).