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

C16H22N2O3S — CID 100838682

IUPACN-[(1R,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-3-acetylbenzenesulfonamide
SMILESCC(=O)c1cccc(S(=O)(=O)N[C@@H]2CCN3CCCC[C@@H]23)c1
InChIInChI=1S/C16H22N2O3S/c1-12(19)13-5-4-6-14(11-13)22(20,21)17-15-8-10-18-9-3-2-7-16(15)18/h4-6,11,15-17H,2-3,7-10H2,1H3/t15-,16+/m1/s1
InChIKeyURRCUYPJYKOUBH-CVEARBPZSA-N
MW322.43 g/mol
LogP1.79
Rot. Bonds4

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

N-[(1R,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-3-acetylbenzenesulfonamide (PubChem CID 100838682) has the molecular formula C16H22N2O3S and a molecular weight of 322.43 g/mol. Its IUPAC name is N-[(1R,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-3-acetylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(1R,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-3-acetylbenzenesulfonamide
PubChem CID100838682
Molecular FormulaC16H22N2O3S
Molecular Weight322.43 g/mol
Exact Mass322.14
IUPAC NameN-[(1R,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-3-acetylbenzenesulfonamide
SMILESCC(=O)c1cccc(S(=O)(=O)N[C@@H]2CCN3CCCC[C@@H]23)c1
InChIInChI=1S/C16H22N2O3S/c1-12(19)13-5-4-6-14(11-13)22(20,21)17-15-8-10-18-9-3-2-7-16(15)18/h4-6,11,15-17H,2-3,7-10H2,1H3/t15-,16+/m1/s1
InChIKeyURRCUYPJYKOUBH-CVEARBPZSA-N
XLogP1.79
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.43
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-3-hydroxybenzenesulfonamide
CID 81258644
3-acetyl-N-(2,3-dimethylcyclohexyl)benzenesulfonamide
CID 43081984
5-[[(1S,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]sulfamoyl]-2-methylbenzamide
CID 94081793
4-amino-N-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-3-fluorobenzenesulfonamide
CID 82845893
3-[[(1R,2R)-2-hydroxycyclohexyl]sulfamoyl]benzoic acid
CID 107216276
3-acetyl-N-piperidin-3-ylbenzenesulfonamide;hydrochloride
CID 119964549
N-[2-(4-methylpiperazin-1-yl)cyclohexyl]benzenesulfonamide
CID 23604938
3-acetyl-N-(2,2-dimethylcyclopropyl)benzenesulfonamide
CID 61234303
3-fluoro-N-[(1R,2S,3R)-2-hydroxy-3-pyrrolidin-1-ylcyclohexyl]benzenesulfonamide
CID 110127873
3-acetyl-N-(1-propylpiperidin-4-yl)benzenesulfonamide;hydrochloride
CID 51204299
3-acetyl-N-(3,4-dimethylcyclohexyl)benzenesulfonamide
CID 64741564
3-acetyl-N-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)benzenesulfonamide
CID 51097875

Frequently Asked Questions

What is the IUPAC name of N-[(1R,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-3-acetylbenzenesulfonamide?
The IUPAC name of N-[(1R,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-3-acetylbenzenesulfonamide (CID 100838682) is N-[(1R,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-3-acetylbenzenesulfonamide.
What is the SMILES notation for N-[(1R,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-3-acetylbenzenesulfonamide?
The canonical SMILES for N-[(1R,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-3-acetylbenzenesulfonamide is CC(=O)c1cccc(S(=O)(=O)N[C@@H]2CCN3CCCC[C@@H]23)c1.
What is the InChIKey of N-[(1R,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-3-acetylbenzenesulfonamide?
The InChIKey is URRCUYPJYKOUBH-CVEARBPZSA-N. The full InChI is InChI=1S/C16H22N2O3S/c1-12(19)13-5-4-6-14(11-13)22(20,21)17-15-8-10-18-9-3-2-7-16(15)18/h4-6,11,15-17H,2-3,7-10H2,1H3/t15-,16+/m1/s1.
What are the key properties of N-[(1R,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-3-acetylbenzenesulfonamide?
N-[(1R,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-3-acetylbenzenesulfonamide has a molecular weight of 322.43 g/mol, XLogP of 1.79, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-3-acetylbenzenesulfonamide is sourced from PubChem (CID 100838682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).