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

C14H18F2N2O2S — CID 82751721

IUPAC4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylsulfonyl)-3,5-difluoroaniline
SMILESNc1cc(F)c(S(=O)(=O)N2CCC3CCCCC32)c(F)c1
InChIInChI=1S/C14H18F2N2O2S/c15-11-7-10(17)8-12(16)14(11)21(19,20)18-6-5-9-3-1-2-4-13(9)18/h7-9,13H,1-6,17H2
InChIKeyABUUVNSJTGPHKC-UHFFFAOYSA-N
MW316.37 g/mol
LogP2.50
Rot. Bonds2

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

4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylsulfonyl)-3,5-difluoroaniline (PubChem CID 82751721) has the molecular formula C14H18F2N2O2S and a molecular weight of 316.37 g/mol. Its IUPAC name is 4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylsulfonyl)-3,5-difluoroaniline.

Molecular Properties

Compound Name4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylsulfonyl)-3,5-difluoroaniline
PubChem CID82751721
Molecular FormulaC14H18F2N2O2S
Molecular Weight316.37 g/mol
Exact Mass316.11
IUPAC Name4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylsulfonyl)-3,5-difluoroaniline
SMILESNc1cc(F)c(S(=O)(=O)N2CCC3CCCCC32)c(F)c1
InChIInChI=1S/C14H18F2N2O2S/c15-11-7-10(17)8-12(16)14(11)21(19,20)18-6-5-9-3-1-2-4-13(9)18/h7-9,13H,1-6,17H2
InChIKeyABUUVNSJTGPHKC-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'}

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Related Compounds

4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylsulfonyl)-3,5-dimethylaniline
CID 82751740
3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylsulfonyl)-5-chloro-4-fluoroaniline
CID 82751738
5-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylsulfonyl)-3-fluoro-2-methylaniline
CID 116792077
3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylsulfonyl)-2,6-difluoroaniline
CID 107343760
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)-3-methylaniline
CID 82746459
3-[1-(4-amino-2,6-difluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-ol
CID 62469509
2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylsulfonyl)-5-methylaniline
CID 82747391
3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylsulfonyl)-4-bromoaniline
CID 65207194
4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylsulfonyl)-1,5-dimethylpyrazol-3-amine
CID 105359185
4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3,5-difluoroaniline
CID 54902990

Frequently Asked Questions

What is the IUPAC name of 4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylsulfonyl)-3,5-difluoroaniline?
The IUPAC name of 4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylsulfonyl)-3,5-difluoroaniline (CID 82751721) is 4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylsulfonyl)-3,5-difluoroaniline.
What is the SMILES notation for 4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylsulfonyl)-3,5-difluoroaniline?
The canonical SMILES for 4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylsulfonyl)-3,5-difluoroaniline is Nc1cc(F)c(S(=O)(=O)N2CCC3CCCCC32)c(F)c1.
What is the InChIKey of 4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylsulfonyl)-3,5-difluoroaniline?
The InChIKey is ABUUVNSJTGPHKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F2N2O2S/c15-11-7-10(17)8-12(16)14(11)21(19,20)18-6-5-9-3-1-2-4-13(9)18/h7-9,13H,1-6,17H2.
What are the key properties of 4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylsulfonyl)-3,5-difluoroaniline?
4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylsulfonyl)-3,5-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 4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylsulfonyl)-3,5-difluoroaniline is sourced from PubChem (CID 82751721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).