4-amino-N-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-3-fluorobenzenesulfonamide

C14H20FN3O2S — CID 82845893

IUPAC4-amino-N-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-3-fluorobenzenesulfonamide
SMILESNc1ccc(S(=O)(=O)NC2CCN3CCCCC23)cc1F
InChIInChI=1S/C14H20FN3O2S/c15-11-9-10(4-5-12(11)16)21(19,20)17-13-6-8-18-7-2-1-3-14(13)18/h4-5,9,13-14,17H,1-3,6-8,16H2
InChIKeyYMLWDMCCZYETQN-UHFFFAOYSA-N
MW313.40 g/mol
LogP1.31
Rot. Bonds3

About 4-amino-N-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-3-fluorobenzenesulfonamide

4-amino-N-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-3-fluorobenzenesulfonamide (PubChem CID 82845893) has the molecular formula C14H20FN3O2S and a molecular weight of 313.40 g/mol. Its IUPAC name is 4-amino-N-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-3-fluorobenzenesulfonamide.

Molecular Properties

Compound Name4-amino-N-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-3-fluorobenzenesulfonamide
PubChem CID82845893
Molecular FormulaC14H20FN3O2S
Molecular Weight313.40 g/mol
Exact Mass313.13
IUPAC Name4-amino-N-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-3-fluorobenzenesulfonamide
SMILESNc1ccc(S(=O)(=O)NC2CCN3CCCCC23)cc1F
InChIInChI=1S/C14H20FN3O2S/c15-11-9-10(4-5-12(11)16)21(19,20)17-13-6-8-18-7-2-1-3-14(13)18/h4-5,9,13-14,17H,1-3,6-8,16H2
InChIKeyYMLWDMCCZYETQN-UHFFFAOYSA-N
XLogP1.31
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-amino-3-fluoro-N-(2-hydroxycyclohexyl)benzenesulfonamide
CID 82844106
4-amino-3-fluoro-N-[(1R,2R)-2-hydroxycyclohexyl]benzenesulfonamide
CID 107213611
5-[[(1S,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]sulfamoyl]-2-methylbenzamide
CID 94081793
N-[(1R,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-3-acetylbenzenesulfonamide
CID 100838682
N-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-3-hydroxybenzenesulfonamide
CID 81258644
2-bromo-4,6-difluoro-N-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)benzenesulfonamide
CID 61217293
4-amino-N-(1-ethylpiperidin-4-yl)-3-fluorobenzenesulfonamide
CID 82844406
4-amino-3-fluoro-N-(4-methylcyclohexyl)benzenesulfonamide
CID 82843999
2-N-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-3,4-difluorobenzene-1,2-diamine
CID 62533189
4-cyclopentylsulfonyl-2-fluoroaniline
CID 81187896
3-amino-2-bromo-5-chloro-N-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)benzenesulfonamide
CID 62956544
N-(2-aminocycloheptyl)-3,4-difluorobenzenesulfonamide
CID 63258756

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-3-fluorobenzenesulfonamide?
The IUPAC name of 4-amino-N-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-3-fluorobenzenesulfonamide (CID 82845893) is 4-amino-N-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-3-fluorobenzenesulfonamide.
What is the SMILES notation for 4-amino-N-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-3-fluorobenzenesulfonamide?
The canonical SMILES for 4-amino-N-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-3-fluorobenzenesulfonamide is Nc1ccc(S(=O)(=O)NC2CCN3CCCCC23)cc1F.
What is the InChIKey of 4-amino-N-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-3-fluorobenzenesulfonamide?
The InChIKey is YMLWDMCCZYETQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20FN3O2S/c15-11-9-10(4-5-12(11)16)21(19,20)17-13-6-8-18-7-2-1-3-14(13)18/h4-5,9,13-14,17H,1-3,6-8,16H2.
What are the key properties of 4-amino-N-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-3-fluorobenzenesulfonamide?
4-amino-N-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-3-fluorobenzenesulfonamide has a molecular weight of 313.40 g/mol, XLogP of 1.31, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-3-fluorobenzenesulfonamide is sourced from PubChem (CID 82845893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).