3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylsulfonyl)-2,6-difluoroaniline

C14H18F2N2O2S — CID 107343760

IUPAC3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylsulfonyl)-2,6-difluoroaniline
SMILESNc1c(F)ccc(S(=O)(=O)N2CCC3CCCCC32)c1F
InChIInChI=1S/C14H18F2N2O2S/c15-10-5-6-12(13(16)14(10)17)21(19,20)18-8-7-9-3-1-2-4-11(9)18/h5-6,9,11H,1-4,7-8,17H2
InChIKeyNVTZKQZCFQWARD-UHFFFAOYSA-N
MW316.37 g/mol
LogP2.50
Rot. Bonds2

About 3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylsulfonyl)-2,6-difluoroaniline

3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylsulfonyl)-2,6-difluoroaniline (PubChem CID 107343760) has the molecular formula C14H18F2N2O2S and a molecular weight of 316.37 g/mol. Its IUPAC name is 3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylsulfonyl)-2,6-difluoroaniline.

Molecular Properties

Compound Name3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylsulfonyl)-2,6-difluoroaniline
PubChem CID107343760
Molecular FormulaC14H18F2N2O2S
Molecular Weight316.37 g/mol
Exact Mass316.11
IUPAC Name3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylsulfonyl)-2,6-difluoroaniline
SMILESNc1c(F)ccc(S(=O)(=O)N2CCC3CCCCC32)c1F
InChIInChI=1S/C14H18F2N2O2S/c15-10-5-6-12(13(16)14(10)17)21(19,20)18-8-7-9-3-1-2-4-11(9)18/h5-6,9,11H,1-4,7-8,17H2
InChIKeyNVTZKQZCFQWARD-UHFFFAOYSA-N
XLogP2.50
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.37
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylsulfonyl)-2,6-difluoroaniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylsulfonyl)-5-chloro-2-fluoroaniline
CID 103051918
1-(2-fluorophenyl)sulfonyl-2,3,3a,4,5,6,7,7a-octahydroindole
CID 78989322
2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylsulfonyl)-5-methylaniline
CID 82747391
2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylsulfonyl)-5-chloroaniline
CID 43627944
2-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]sulfonyl]-5-chloroaniline
CID 102725258
3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylsulfonyl)-5-chloro-4-fluoroaniline
CID 82751738
4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylsulfonyl)-3,5-difluoroaniline
CID 82751721
2,6-difluoro-3-(3-methylpiperidin-1-yl)sulfonylaniline
CID 107342987
5-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylsulfonyl)-3-fluoro-2-methylaniline
CID 116792077
2-cyclohexyl-1-(2-fluorophenyl)sulfonylpyrrolidine
CID 61045786
1-(4-bromo-2-fluorophenyl)sulfonyl-2-cyclopentylpyrrolidine
CID 116528534
1-(2-bromo-4-methylphenyl)sulfonyl-2,3,3a,4,5,6,7,7a-octahydroindole
CID 78989321

Frequently Asked Questions

What is the IUPAC name of 3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylsulfonyl)-2,6-difluoroaniline?
The IUPAC name of 3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylsulfonyl)-2,6-difluoroaniline (CID 107343760) is 3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylsulfonyl)-2,6-difluoroaniline.
What is the SMILES notation for 3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylsulfonyl)-2,6-difluoroaniline?
The canonical SMILES for 3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylsulfonyl)-2,6-difluoroaniline is Nc1c(F)ccc(S(=O)(=O)N2CCC3CCCCC32)c1F.
What is the InChIKey of 3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylsulfonyl)-2,6-difluoroaniline?
The InChIKey is NVTZKQZCFQWARD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F2N2O2S/c15-10-5-6-12(13(16)14(10)17)21(19,20)18-8-7-9-3-1-2-4-11(9)18/h5-6,9,11H,1-4,7-8,17H2.
What are the key properties of 3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylsulfonyl)-2,6-difluoroaniline?
3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylsulfonyl)-2,6-difluoroaniline has a molecular weight of 316.37 g/mol, XLogP of 2.50, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylsulfonyl)-2,6-difluoroaniline is sourced from PubChem (CID 107343760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).