N-[(1R,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-2-ethylsulfonylbenzamide

C17H24N2O3S — CID 94026352

IUPACN-[(1R,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-2-ethylsulfonylbenzamide
SMILESCCS(=O)(=O)c1ccccc1C(=O)N[C@@H]1CCN2CCCC[C@H]12
InChIInChI=1S/C17H24N2O3S/c1-2-23(21,22)16-9-4-3-7-13(16)17(20)18-14-10-12-19-11-6-5-8-15(14)19/h3-4,7,9,14-15H,2,5-6,8,10-12H2,1H3,(H,18,20)/t14-,15-/m1/s1
InChIKeyARXGJHOUZVTSEY-HUUCEWRRSA-N
MW336.46 g/mol
LogP1.84
Rot. Bonds4

About N-[(1R,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-2-ethylsulfonylbenzamide

N-[(1R,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-2-ethylsulfonylbenzamide (PubChem CID 94026352) has the molecular formula C17H24N2O3S and a molecular weight of 336.46 g/mol. Its IUPAC name is N-[(1R,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-2-ethylsulfonylbenzamide.

Molecular Properties

Compound NameN-[(1R,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-2-ethylsulfonylbenzamide
PubChem CID94026352
Molecular FormulaC17H24N2O3S
Molecular Weight336.46 g/mol
Exact Mass336.15
IUPAC NameN-[(1R,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-2-ethylsulfonylbenzamide
SMILESCCS(=O)(=O)c1ccccc1C(=O)N[C@@H]1CCN2CCCC[C@H]12
InChIInChI=1S/C17H24N2O3S/c1-2-23(21,22)16-9-4-3-7-13(16)17(20)18-14-10-12-19-11-6-5-8-15(14)19/h3-4,7,9,14-15H,2,5-6,8,10-12H2,1H3,(H,18,20)/t14-,15-/m1/s1
InChIKeyARXGJHOUZVTSEY-HUUCEWRRSA-N
XLogP1.84
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.46
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[(1R,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-2-ethylsulfonylbenzamide with MolForge

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Related Compounds

2-amino-N-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)benzamide;dihydrochloride
CID 119946727
2-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylcarbamoyl)benzoic acid
CID 60941055
N-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-2-hydrazinylbenzamide
CID 62247113
N-[(1R,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-2-methoxypyridine-3-carboxamide
CID 100839406
2-ethylsulfonyl-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]benzamide
CID 8777527
(2-ethylsulfonylphenyl)-(4-piperidin-1-ylpiperidin-1-yl)methanone
CID 51124033
N-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)naphthalene-2-carboxamide
CID 75414949
N-[(1S,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-6-methyl-2-oxo-1H-pyridine-3-carboxamide
CID 100845910
N-[(1S,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-6-methyl-2-oxo-1H-pyridine-3-carboxamide
CID 95976773
(2-ethylsulfonylphenyl)-[2-(hydroxymethyl)piperidin-1-yl]methanone
CID 43421223
N-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-2-chloro-5-hydroxybenzamide
CID 106501584
(2-ethylsulfonylphenyl)-(3-pyrrolidin-1-ylpiperidin-1-yl)methanone
CID 136578600

Frequently Asked Questions

What is the IUPAC name of N-[(1R,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-2-ethylsulfonylbenzamide?
The IUPAC name of N-[(1R,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-2-ethylsulfonylbenzamide (CID 94026352) is N-[(1R,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-2-ethylsulfonylbenzamide.
What is the SMILES notation for N-[(1R,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-2-ethylsulfonylbenzamide?
The canonical SMILES for N-[(1R,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-2-ethylsulfonylbenzamide is CCS(=O)(=O)c1ccccc1C(=O)N[C@@H]1CCN2CCCC[C@H]12.
What is the InChIKey of N-[(1R,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-2-ethylsulfonylbenzamide?
The InChIKey is ARXGJHOUZVTSEY-HUUCEWRRSA-N. The full InChI is InChI=1S/C17H24N2O3S/c1-2-23(21,22)16-9-4-3-7-13(16)17(20)18-14-10-12-19-11-6-5-8-15(14)19/h3-4,7,9,14-15H,2,5-6,8,10-12H2,1H3,(H,18,20)/t14-,15-/m1/s1.
What are the key properties of N-[(1R,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-2-ethylsulfonylbenzamide?
N-[(1R,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-2-ethylsulfonylbenzamide has a molecular weight of 336.46 g/mol, XLogP of 1.84, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-2-ethylsulfonylbenzamide is sourced from PubChem (CID 94026352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).