(4aR,8aR)-1-(3,4-dihydronaphthalen-2-ylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline

C19H25NO2S — CID 100878633

IUPAC(4aR,8aR)-1-(3,4-dihydronaphthalen-2-ylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
SMILESO=S(=O)(C1=Cc2ccccc2CC1)N1CCC[C@H]2CCCC[C@H]21
InChIInChI=1S/C19H25NO2S/c21-23(22,18-12-11-15-6-1-2-8-17(15)14-18)20-13-5-9-16-7-3-4-10-19(16)20/h1-2,6,8,14,16,19H,3-5,7,9-13H2/t16-,19-/m1/s1
InChIKeyVPUBDOWRWJDBFI-VQIMIIECSA-N
MW331.48 g/mol
LogP3.96
Rot. Bonds2

About (4aR,8aR)-1-(3,4-dihydronaphthalen-2-ylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline

(4aR,8aR)-1-(3,4-dihydronaphthalen-2-ylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline (PubChem CID 100878633) has the molecular formula C19H25NO2S and a molecular weight of 331.48 g/mol. Its IUPAC name is (4aR,8aR)-1-(3,4-dihydronaphthalen-2-ylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline.

Molecular Properties

Compound Name(4aR,8aR)-1-(3,4-dihydronaphthalen-2-ylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
PubChem CID100878633
Molecular FormulaC19H25NO2S
Molecular Weight331.48 g/mol
Exact Mass331.16
IUPAC Name(4aR,8aR)-1-(3,4-dihydronaphthalen-2-ylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
SMILESO=S(=O)(C1=Cc2ccccc2CC1)N1CCC[C@H]2CCCC[C@H]21
InChIInChI=1S/C19H25NO2S/c21-23(22,18-12-11-15-6-1-2-8-17(15)14-18)20-13-5-9-16-7-3-4-10-19(16)20/h1-2,6,8,14,16,19H,3-5,7,9-13H2/t16-,19-/m1/s1
InChIKeyVPUBDOWRWJDBFI-VQIMIIECSA-N
XLogP3.96
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.48
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4aR,8aR)-1-(3,4-dihydronaphthalen-2-ylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline?
The IUPAC name of (4aR,8aR)-1-(3,4-dihydronaphthalen-2-ylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline (CID 100878633) is (4aR,8aR)-1-(3,4-dihydronaphthalen-2-ylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline.
What is the SMILES notation for (4aR,8aR)-1-(3,4-dihydronaphthalen-2-ylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline?
The canonical SMILES for (4aR,8aR)-1-(3,4-dihydronaphthalen-2-ylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline is O=S(=O)(C1=Cc2ccccc2CC1)N1CCC[C@H]2CCCC[C@H]21.
What is the InChIKey of (4aR,8aR)-1-(3,4-dihydronaphthalen-2-ylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline?
The InChIKey is VPUBDOWRWJDBFI-VQIMIIECSA-N. The full InChI is InChI=1S/C19H25NO2S/c21-23(22,18-12-11-15-6-1-2-8-17(15)14-18)20-13-5-9-16-7-3-4-10-19(16)20/h1-2,6,8,14,16,19H,3-5,7,9-13H2/t16-,19-/m1/s1.
What are the key properties of (4aR,8aR)-1-(3,4-dihydronaphthalen-2-ylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline?
(4aR,8aR)-1-(3,4-dihydronaphthalen-2-ylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline has a molecular weight of 331.48 g/mol, XLogP of 3.96, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aR)-1-(3,4-dihydronaphthalen-2-ylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline is sourced from PubChem (CID 100878633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).