(4aS,8R,8aR)-1-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-8-sulfonamide

C10H20N2O2S — CID 97297806

IUPAC(4aS,8R,8aR)-1-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-8-sulfonamide
SMILESCN1CCC[C@@H]2CCC[C@@H](S(N)(=O)=O)[C@@H]21
InChIInChI=1S/C10H20N2O2S/c1-12-7-3-5-8-4-2-6-9(10(8)12)15(11,13)14/h8-10H,2-7H2,1H3,(H2,11,13,14)/t8-,9+,10+/m0/s1
InChIKeyIPFPZBGJFVSRDN-IVZWLZJFSA-N
MW232.35 g/mol
LogP0.54
Rot. Bonds1

About (4aS,8R,8aR)-1-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-8-sulfonamide

(4aS,8R,8aR)-1-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-8-sulfonamide (PubChem CID 97297806) has the molecular formula C10H20N2O2S and a molecular weight of 232.35 g/mol. Its IUPAC name is (4aS,8R,8aR)-1-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-8-sulfonamide.

Molecular Properties

Compound Name(4aS,8R,8aR)-1-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-8-sulfonamide
PubChem CID97297806
Molecular FormulaC10H20N2O2S
Molecular Weight232.35 g/mol
Exact Mass232.12
IUPAC Name(4aS,8R,8aR)-1-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-8-sulfonamide
SMILESCN1CCC[C@@H]2CCC[C@@H](S(N)(=O)=O)[C@@H]21
InChIInChI=1S/C10H20N2O2S/c1-12-7-3-5-8-4-2-6-9(10(8)12)15(11,13)14/h8-10H,2-7H2,1H3,(H2,11,13,14)/t8-,9+,10+/m0/s1
InChIKeyIPFPZBGJFVSRDN-IVZWLZJFSA-N
XLogP0.54
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.35
LogP ≤ 50.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4aS,8R,8aR)-1-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-8-sulfonamide?
The IUPAC name of (4aS,8R,8aR)-1-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-8-sulfonamide (CID 97297806) is (4aS,8R,8aR)-1-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-8-sulfonamide.
What is the SMILES notation for (4aS,8R,8aR)-1-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-8-sulfonamide?
The canonical SMILES for (4aS,8R,8aR)-1-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-8-sulfonamide is CN1CCC[C@@H]2CCC[C@@H](S(N)(=O)=O)[C@@H]21.
What is the InChIKey of (4aS,8R,8aR)-1-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-8-sulfonamide?
The InChIKey is IPFPZBGJFVSRDN-IVZWLZJFSA-N. The full InChI is InChI=1S/C10H20N2O2S/c1-12-7-3-5-8-4-2-6-9(10(8)12)15(11,13)14/h8-10H,2-7H2,1H3,(H2,11,13,14)/t8-,9+,10+/m0/s1.
What are the key properties of (4aS,8R,8aR)-1-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-8-sulfonamide?
(4aS,8R,8aR)-1-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-8-sulfonamide has a molecular weight of 232.35 g/mol, XLogP of 0.54, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8R,8aR)-1-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-8-sulfonamide is sourced from PubChem (CID 97297806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).