2-[4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylsulfonyl)phenyl]ethanamine

C16H24N2O2S — CID 82752347

IUPAC2-[4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylsulfonyl)phenyl]ethanamine
SMILESNCCc1ccc(S(=O)(=O)N2CCC3CCCCC32)cc1
InChIInChI=1S/C16H24N2O2S/c17-11-9-13-5-7-15(8-6-13)21(19,20)18-12-10-14-3-1-2-4-16(14)18/h5-8,14,16H,1-4,9-12,17H2
InChIKeyJGXLAXSFMSIOKK-UHFFFAOYSA-N
MW308.45 g/mol
LogP2.14
Rot. Bonds4

About 2-[4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylsulfonyl)phenyl]ethanamine

2-[4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylsulfonyl)phenyl]ethanamine (PubChem CID 82752347) has the molecular formula C16H24N2O2S and a molecular weight of 308.45 g/mol. Its IUPAC name is 2-[4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylsulfonyl)phenyl]ethanamine.

Molecular Properties

Compound Name2-[4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylsulfonyl)phenyl]ethanamine
PubChem CID82752347
Molecular FormulaC16H24N2O2S
Molecular Weight308.45 g/mol
Exact Mass308.16
IUPAC Name2-[4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylsulfonyl)phenyl]ethanamine
SMILESNCCc1ccc(S(=O)(=O)N2CCC3CCCCC32)cc1
InChIInChI=1S/C16H24N2O2S/c17-11-9-13-5-7-15(8-6-13)21(19,20)18-12-10-14-3-1-2-4-16(14)18/h5-8,14,16H,1-4,9-12,17H2
InChIKeyJGXLAXSFMSIOKK-UHFFFAOYSA-N
XLogP2.14
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.45
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[4-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylsulfonyl)phenyl]methanamine
CID 65319523
(4aS,8aR)-1-(4-chlorophenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
CID 6946060
2-(4-pyrrolidin-1-ylsulfonylphenyl)ethanamine;hydrochloride
CID 53229799
[6-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylsulfonyl)-3-pyridinyl]methanamine
CID 82751843
(2S)-1-(4-chlorophenyl)sulfonyl-2-cyclopropylpiperidine
CID 70332287
2-cyclohexyl-1-(4-methylphenyl)sulfonylpyrrolidine
CID 151276711
4-[[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]sulfonyl]benzamide
CID 40882510
1-[3-chloro-4-(chloromethyl)phenyl]sulfonyl-2,3,3a,4,5,6,7,7a-octahydroindole
CID 107091103
2-[4-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]phenyl]ethanamine
CID 102726874
N-[4-[[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]sulfonyl]phenyl]acetamide
CID 11926480
N-[4-[[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]sulfonyl]phenyl]acetamide
CID 11926481
3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylsulfonyl)phenol
CID 82751077

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylsulfonyl)phenyl]ethanamine?
The IUPAC name of 2-[4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylsulfonyl)phenyl]ethanamine (CID 82752347) is 2-[4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylsulfonyl)phenyl]ethanamine.
What is the SMILES notation for 2-[4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylsulfonyl)phenyl]ethanamine?
The canonical SMILES for 2-[4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylsulfonyl)phenyl]ethanamine is NCCc1ccc(S(=O)(=O)N2CCC3CCCCC32)cc1.
What is the InChIKey of 2-[4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylsulfonyl)phenyl]ethanamine?
The InChIKey is JGXLAXSFMSIOKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O2S/c17-11-9-13-5-7-15(8-6-13)21(19,20)18-12-10-14-3-1-2-4-16(14)18/h5-8,14,16H,1-4,9-12,17H2.
What are the key properties of 2-[4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylsulfonyl)phenyl]ethanamine?
2-[4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylsulfonyl)phenyl]ethanamine has a molecular weight of 308.45 g/mol, XLogP of 2.14, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylsulfonyl)phenyl]ethanamine is sourced from PubChem (CID 82752347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).