3-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]sulfonyl]-N-methylpyridin-2-amine

C15H23N3O2S — CID 102728064

IUPAC3-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]sulfonyl]-N-methylpyridin-2-amine
SMILESCNc1ncccc1S(=O)(=O)N1CCC[C@H]2CCCC[C@H]21
InChIInChI=1S/C15H23N3O2S/c1-16-15-14(9-4-10-17-15)21(19,20)18-11-5-7-12-6-2-3-8-13(12)18/h4,9-10,12-13H,2-3,5-8,11H2,1H3,(H,16,17)/t12-,13-/m1/s1
InChIKeyKUISVNKTYYHBED-CHWSQXEVSA-N
MW309.43 g/mol
LogP2.47
Rot. Bonds3

About 3-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]sulfonyl]-N-methylpyridin-2-amine

3-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]sulfonyl]-N-methylpyridin-2-amine (PubChem CID 102728064) has the molecular formula C15H23N3O2S and a molecular weight of 309.43 g/mol. Its IUPAC name is 3-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]sulfonyl]-N-methylpyridin-2-amine.

Molecular Properties

Compound Name3-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]sulfonyl]-N-methylpyridin-2-amine
PubChem CID102728064
Molecular FormulaC15H23N3O2S
Molecular Weight309.43 g/mol
Exact Mass309.15
IUPAC Name3-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]sulfonyl]-N-methylpyridin-2-amine
SMILESCNc1ncccc1S(=O)(=O)N1CCC[C@H]2CCCC[C@H]21
InChIInChI=1S/C15H23N3O2S/c1-16-15-14(9-4-10-17-15)21(19,20)18-11-5-7-12-6-2-3-8-13(12)18/h4,9-10,12-13H,2-3,5-8,11H2,1H3,(H,16,17)/t12-,13-/m1/s1
InChIKeyKUISVNKTYYHBED-CHWSQXEVSA-N
XLogP2.47
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.43
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]sulfonyl]-N-methylpyridin-2-amine?
The IUPAC name of 3-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]sulfonyl]-N-methylpyridin-2-amine (CID 102728064) is 3-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]sulfonyl]-N-methylpyridin-2-amine.
What is the SMILES notation for 3-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]sulfonyl]-N-methylpyridin-2-amine?
The canonical SMILES for 3-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]sulfonyl]-N-methylpyridin-2-amine is CNc1ncccc1S(=O)(=O)N1CCC[C@H]2CCCC[C@H]21.
What is the InChIKey of 3-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]sulfonyl]-N-methylpyridin-2-amine?
The InChIKey is KUISVNKTYYHBED-CHWSQXEVSA-N. The full InChI is InChI=1S/C15H23N3O2S/c1-16-15-14(9-4-10-17-15)21(19,20)18-11-5-7-12-6-2-3-8-13(12)18/h4,9-10,12-13H,2-3,5-8,11H2,1H3,(H,16,17)/t12-,13-/m1/s1.
What are the key properties of 3-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]sulfonyl]-N-methylpyridin-2-amine?
3-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]sulfonyl]-N-methylpyridin-2-amine has a molecular weight of 309.43 g/mol, XLogP of 2.47, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]sulfonyl]-N-methylpyridin-2-amine is sourced from PubChem (CID 102728064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).