5-[[(1S,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]sulfamoyl]-2-methylbenzamide

C16H23N3O3S — CID 94081793

IUPAC5-[[(1S,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]sulfamoyl]-2-methylbenzamide
SMILESCc1ccc(S(=O)(=O)N[C@H]2CCN3CCCC[C@H]23)cc1C(N)=O
InChIInChI=1S/C16H23N3O3S/c1-11-5-6-12(10-13(11)16(17)20)23(21,22)18-14-7-9-19-8-3-2-4-15(14)19/h5-6,10,14-15,18H,2-4,7-9H2,1H3,(H2,17,20)/t14-,15+/m0/s1
InChIKeyAITVZWXQGUCTEZ-LSDHHAIUSA-N
MW337.45 g/mol
LogP1.00
Rot. Bonds4

About 5-[[(1S,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]sulfamoyl]-2-methylbenzamide

5-[[(1S,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]sulfamoyl]-2-methylbenzamide (PubChem CID 94081793) has the molecular formula C16H23N3O3S and a molecular weight of 337.45 g/mol. Its IUPAC name is 5-[[(1S,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]sulfamoyl]-2-methylbenzamide.

Molecular Properties

Compound Name5-[[(1S,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]sulfamoyl]-2-methylbenzamide
PubChem CID94081793
Molecular FormulaC16H23N3O3S
Molecular Weight337.45 g/mol
Exact Mass337.15
IUPAC Name5-[[(1S,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]sulfamoyl]-2-methylbenzamide
SMILESCc1ccc(S(=O)(=O)N[C@H]2CCN3CCCC[C@H]23)cc1C(N)=O
InChIInChI=1S/C16H23N3O3S/c1-11-5-6-12(10-13(11)16(17)20)23(21,22)18-14-7-9-19-8-3-2-4-15(14)19/h5-6,10,14-15,18H,2-4,7-9H2,1H3,(H2,17,20)/t14-,15+/m0/s1
InChIKeyAITVZWXQGUCTEZ-LSDHHAIUSA-N
XLogP1.00
TPSA92.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.45
LogP ≤ 51.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 5-[[(1S,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]sulfamoyl]-2-methylbenzamide with MolForge

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Related Compounds

N-[(1R,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-3-acetylbenzenesulfonamide
CID 100838682
4-amino-N-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-3-fluorobenzenesulfonamide
CID 82845893
5-(azetidin-3-ylsulfamoyl)-2-methylbenzamide
CID 66186326
N-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-5-tert-butyl-2-methylbenzenesulfonamide
CID 86989325
N-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-3-hydroxybenzenesulfonamide
CID 81258644
1-(3-carbamoyl-4-methylphenyl)sulfonylpiperidine-4-carboxylic acid
CID 131963351
N-[(1R)-2-[4-(dimethylamino)piperidin-1-yl]cyclohexyl]-4-methylbenzenesulfonamide
CID 155770202
2-methyl-5-(phenylsulfamoyl)benzamide
CID 870864
2-methyl-5-[4-(methylamino)piperidin-1-yl]sulfonylbenzamide;hydrochloride
CID 119980179
2-methyl-5-(oxolan-2-ylmethylsulfamoyl)benzamide
CID 2987091
5-[[(4R)-3,4-dihydro-2H-chromen-4-yl]sulfamoyl]-2-methylbenzamide
CID 34042955
5-[(carbamothioylamino)sulfamoyl]-2-methylbenzamide
CID 65214372

Frequently Asked Questions

What is the IUPAC name of 5-[[(1S,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]sulfamoyl]-2-methylbenzamide?
The IUPAC name of 5-[[(1S,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]sulfamoyl]-2-methylbenzamide (CID 94081793) is 5-[[(1S,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]sulfamoyl]-2-methylbenzamide.
What is the SMILES notation for 5-[[(1S,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]sulfamoyl]-2-methylbenzamide?
The canonical SMILES for 5-[[(1S,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]sulfamoyl]-2-methylbenzamide is Cc1ccc(S(=O)(=O)N[C@H]2CCN3CCCC[C@H]23)cc1C(N)=O.
What is the InChIKey of 5-[[(1S,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]sulfamoyl]-2-methylbenzamide?
The InChIKey is AITVZWXQGUCTEZ-LSDHHAIUSA-N. The full InChI is InChI=1S/C16H23N3O3S/c1-11-5-6-12(10-13(11)16(17)20)23(21,22)18-14-7-9-19-8-3-2-4-15(14)19/h5-6,10,14-15,18H,2-4,7-9H2,1H3,(H2,17,20)/t14-,15+/m0/s1.
What are the key properties of 5-[[(1S,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]sulfamoyl]-2-methylbenzamide?
5-[[(1S,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]sulfamoyl]-2-methylbenzamide has a molecular weight of 337.45 g/mol, XLogP of 1.00, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(1S,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]sulfamoyl]-2-methylbenzamide is sourced from PubChem (CID 94081793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).