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

C15H21FN2O2S — CID 116792077

IUPAC5-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylsulfonyl)-3-fluoro-2-methylaniline
SMILESCc1c(N)cc(S(=O)(=O)N2CCC3CCCCC32)cc1F
InChIInChI=1S/C15H21FN2O2S/c1-10-13(16)8-12(9-14(10)17)21(19,20)18-7-6-11-4-2-3-5-15(11)18/h8-9,11,15H,2-7,17H2,1H3
InChIKeyFYXFKJKJWOVWDY-UHFFFAOYSA-N
MW312.41 g/mol
LogP2.67
Rot. Bonds2

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

5-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylsulfonyl)-3-fluoro-2-methylaniline (PubChem CID 116792077) has the molecular formula C15H21FN2O2S and a molecular weight of 312.41 g/mol. Its IUPAC name is 5-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylsulfonyl)-3-fluoro-2-methylaniline.

Molecular Properties

Compound Name5-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylsulfonyl)-3-fluoro-2-methylaniline
PubChem CID116792077
Molecular FormulaC15H21FN2O2S
Molecular Weight312.41 g/mol
Exact Mass312.13
IUPAC Name5-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylsulfonyl)-3-fluoro-2-methylaniline
SMILESCc1c(N)cc(S(=O)(=O)N2CCC3CCCCC32)cc1F
InChIInChI=1S/C15H21FN2O2S/c1-10-13(16)8-12(9-14(10)17)21(19,20)18-7-6-11-4-2-3-5-15(11)18/h8-9,11,15H,2-7,17H2,1H3
InChIKeyFYXFKJKJWOVWDY-UHFFFAOYSA-N
XLogP2.67
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.41
LogP ≤ 52.67
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-difluoroaniline
CID 82751721
5-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]sulfonyl-3-fluoro-2-methylaniline
CID 116791826
4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylsulfonyl)-3,5-dimethylaniline
CID 82751740
2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylsulfonyl)-5-methylaniline
CID 82747391
3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylsulfonyl)-2,6-difluoroaniline
CID 107343760
3-fluoro-2-methyl-5-(3-methylthiomorpholin-4-yl)sulfonylaniline
CID 116791900
3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylsulfonyl)-5-chloro-2-fluoroaniline
CID 103051918
5-(4-ethylpiperazin-1-yl)sulfonyl-3-fluoro-2-methylaniline
CID 116791326
2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylsulfonyl)-3-methylaniline
CID 82746459
4-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylsulfonyl)-2-methylaniline
CID 65319145
1-(3-amino-5-fluoro-4-methylphenyl)sulfonyl-4-methylazepan-4-ol
CID 107403556
1-(2-fluorophenyl)sulfonyl-2,3,3a,4,5,6,7,7a-octahydroindole
CID 78989322

Frequently Asked Questions

What is the IUPAC name of 5-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylsulfonyl)-3-fluoro-2-methylaniline?
The IUPAC name of 5-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylsulfonyl)-3-fluoro-2-methylaniline (CID 116792077) is 5-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylsulfonyl)-3-fluoro-2-methylaniline.
What is the SMILES notation for 5-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylsulfonyl)-3-fluoro-2-methylaniline?
The canonical SMILES for 5-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylsulfonyl)-3-fluoro-2-methylaniline is Cc1c(N)cc(S(=O)(=O)N2CCC3CCCCC32)cc1F.
What is the InChIKey of 5-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylsulfonyl)-3-fluoro-2-methylaniline?
The InChIKey is FYXFKJKJWOVWDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21FN2O2S/c1-10-13(16)8-12(9-14(10)17)21(19,20)18-7-6-11-4-2-3-5-15(11)18/h8-9,11,15H,2-7,17H2,1H3.
What are the key properties of 5-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylsulfonyl)-3-fluoro-2-methylaniline?
5-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylsulfonyl)-3-fluoro-2-methylaniline has a molecular weight of 312.41 g/mol, XLogP of 2.67, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylsulfonyl)-3-fluoro-2-methylaniline is sourced from PubChem (CID 116792077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).