1-(4-methylphenyl)sulfonyl-2,3,3a,4,5,6-hexahydroindole

C15H19NO2S — CID 102483049

IUPAC1-(4-methylphenyl)sulfonyl-2,3,3a,4,5,6-hexahydroindole
SMILESCc1ccc(S(=O)(=O)N2CCC3CCCC=C32)cc1
InChIInChI=1S/C15H19NO2S/c1-12-6-8-14(9-7-12)19(17,18)16-11-10-13-4-2-3-5-15(13)16/h5-9,13H,2-4,10-11H2,1H3
InChIKeyOGKHEECICJEBHC-UHFFFAOYSA-N
MW277.39 g/mol
LogP3.07
Rot. Bonds2

About 1-(4-methylphenyl)sulfonyl-2,3,3a,4,5,6-hexahydroindole

1-(4-methylphenyl)sulfonyl-2,3,3a,4,5,6-hexahydroindole (PubChem CID 102483049) has the molecular formula C15H19NO2S and a molecular weight of 277.39 g/mol. Its IUPAC name is 1-(4-methylphenyl)sulfonyl-2,3,3a,4,5,6-hexahydroindole.

Molecular Properties

Compound Name1-(4-methylphenyl)sulfonyl-2,3,3a,4,5,6-hexahydroindole
PubChem CID102483049
Molecular FormulaC15H19NO2S
Molecular Weight277.39 g/mol
Exact Mass277.11
IUPAC Name1-(4-methylphenyl)sulfonyl-2,3,3a,4,5,6-hexahydroindole
SMILESCc1ccc(S(=O)(=O)N2CCC3CCCC=C32)cc1
InChIInChI=1S/C15H19NO2S/c1-12-6-8-14(9-7-12)19(17,18)16-11-10-13-4-2-3-5-15(13)16/h5-9,13H,2-4,10-11H2,1H3
InChIKeyOGKHEECICJEBHC-UHFFFAOYSA-N
XLogP3.07
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.39
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)sulfonyl-2,3,3a,4,5,6-hexahydroindole?
The IUPAC name of 1-(4-methylphenyl)sulfonyl-2,3,3a,4,5,6-hexahydroindole (CID 102483049) is 1-(4-methylphenyl)sulfonyl-2,3,3a,4,5,6-hexahydroindole.
What is the SMILES notation for 1-(4-methylphenyl)sulfonyl-2,3,3a,4,5,6-hexahydroindole?
The canonical SMILES for 1-(4-methylphenyl)sulfonyl-2,3,3a,4,5,6-hexahydroindole is Cc1ccc(S(=O)(=O)N2CCC3CCCC=C32)cc1.
What is the InChIKey of 1-(4-methylphenyl)sulfonyl-2,3,3a,4,5,6-hexahydroindole?
The InChIKey is OGKHEECICJEBHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO2S/c1-12-6-8-14(9-7-12)19(17,18)16-11-10-13-4-2-3-5-15(13)16/h5-9,13H,2-4,10-11H2,1H3.
What are the key properties of 1-(4-methylphenyl)sulfonyl-2,3,3a,4,5,6-hexahydroindole?
1-(4-methylphenyl)sulfonyl-2,3,3a,4,5,6-hexahydroindole has a molecular weight of 277.39 g/mol, XLogP of 3.07, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)sulfonyl-2,3,3a,4,5,6-hexahydroindole is sourced from PubChem (CID 102483049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).