6-(3-ethylsulfonylpropyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine

C16H25NO2S — CID 65098347

IUPAC6-(3-ethylsulfonylpropyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine
SMILESCCS(=O)(=O)CCCC1CCCc2ccccc2C1N
InChIInChI=1S/C16H25NO2S/c1-2-20(18,19)12-6-10-14-9-5-8-13-7-3-4-11-15(13)16(14)17/h3-4,7,11,14,16H,2,5-6,8-10,12,17H2,1H3
InChIKeyGFHNYCCKROYGAC-UHFFFAOYSA-N
MW295.45 g/mol
LogP2.85
Rot. Bonds5

About 6-(3-ethylsulfonylpropyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine

6-(3-ethylsulfonylpropyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine (PubChem CID 65098347) has the molecular formula C16H25NO2S and a molecular weight of 295.45 g/mol. Its IUPAC name is 6-(3-ethylsulfonylpropyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine.

Molecular Properties

Compound Name6-(3-ethylsulfonylpropyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine
PubChem CID65098347
Molecular FormulaC16H25NO2S
Molecular Weight295.45 g/mol
Exact Mass295.16
IUPAC Name6-(3-ethylsulfonylpropyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine
SMILESCCS(=O)(=O)CCCC1CCCc2ccccc2C1N
InChIInChI=1S/C16H25NO2S/c1-2-20(18,19)12-6-10-14-9-5-8-13-7-3-4-11-15(13)16(14)17/h3-4,7,11,14,16H,2,5-6,8-10,12,17H2,1H3
InChIKeyGFHNYCCKROYGAC-UHFFFAOYSA-N
XLogP2.85
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.45
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-methyl-6-(3-methylsulfonylpropyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine
CID 63191536
2-(4-methoxybutyl)-1,2,3,4-tetrahydronaphthalen-1-amine
CID 104648344
6-[(4-methylphenyl)methyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine
CID 63403689
N-methyl-6-(2-propylsulfonylethyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine
CID 106727212
6-ethylsulfanyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine
CID 64614223
5-amino-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-ol
CID 13125681
1-bromo-2-(3-methylsulfonylpropyl)-1,2,3,4-tetrahydronaphthalene
CID 63195866
6-butyl-N-ethyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine
CID 63403512
1-(3,4-dihydro-1H-isochromen-1-yl)-4-ethylsulfonylbutan-1-amine
CID 105152487
1-(1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalen-1-yl)-4-ethylsulfonylbutan-1-amine
CID 115865498
N-(1,2,3,4-tetrahydronaphthalen-1-yl)ethanesulfonamide
CID 17388085
6-hexoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine
CID 43127864

Frequently Asked Questions

What is the IUPAC name of 6-(3-ethylsulfonylpropyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine?
The IUPAC name of 6-(3-ethylsulfonylpropyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine (CID 65098347) is 6-(3-ethylsulfonylpropyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine.
What is the SMILES notation for 6-(3-ethylsulfonylpropyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine?
The canonical SMILES for 6-(3-ethylsulfonylpropyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine is CCS(=O)(=O)CCCC1CCCc2ccccc2C1N.
What is the InChIKey of 6-(3-ethylsulfonylpropyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine?
The InChIKey is GFHNYCCKROYGAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO2S/c1-2-20(18,19)12-6-10-14-9-5-8-13-7-3-4-11-15(13)16(14)17/h3-4,7,11,14,16H,2,5-6,8-10,12,17H2,1H3.
What are the key properties of 6-(3-ethylsulfonylpropyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine?
6-(3-ethylsulfonylpropyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine has a molecular weight of 295.45 g/mol, XLogP of 2.85, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-ethylsulfonylpropyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine is sourced from PubChem (CID 65098347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).