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

C14H21N3O2S — CID 103307983

IUPAC2-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]sulfonyl]pyridin-3-amine
SMILESNc1cccnc1S(=O)(=O)N1CCC[C@H]2CCCC[C@H]21
InChIInChI=1S/C14H21N3O2S/c15-12-7-3-9-16-14(12)20(18,19)17-10-4-6-11-5-1-2-8-13(11)17/h3,7,9,11,13H,1-2,4-6,8,10,15H2/t11-,13-/m1/s1
InChIKeySJCKKYFJCZZAOH-DGCLKSJQSA-N
MW295.41 g/mol
LogP2.01
Rot. Bonds2

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

2-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]sulfonyl]pyridin-3-amine (PubChem CID 103307983) has the molecular formula C14H21N3O2S and a molecular weight of 295.41 g/mol. Its IUPAC name is 2-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]sulfonyl]pyridin-3-amine.

Molecular Properties

Compound Name2-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]sulfonyl]pyridin-3-amine
PubChem CID103307983
Molecular FormulaC14H21N3O2S
Molecular Weight295.41 g/mol
Exact Mass295.14
IUPAC Name2-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]sulfonyl]pyridin-3-amine
SMILESNc1cccnc1S(=O)(=O)N1CCC[C@H]2CCCC[C@H]21
InChIInChI=1S/C14H21N3O2S/c15-12-7-3-9-16-14(12)20(18,19)17-10-4-6-11-5-1-2-8-13(11)17/h3,7,9,11,13H,1-2,4-6,8,10,15H2/t11-,13-/m1/s1
InChIKeySJCKKYFJCZZAOH-DGCLKSJQSA-N
XLogP2.01
TPSA76.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.41
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]sulfonyl]pyridin-3-amine?
The IUPAC name of 2-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]sulfonyl]pyridin-3-amine (CID 103307983) is 2-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]sulfonyl]pyridin-3-amine.
What is the SMILES notation for 2-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]sulfonyl]pyridin-3-amine?
The canonical SMILES for 2-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]sulfonyl]pyridin-3-amine is Nc1cccnc1S(=O)(=O)N1CCC[C@H]2CCCC[C@H]21.
What is the InChIKey of 2-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]sulfonyl]pyridin-3-amine?
The InChIKey is SJCKKYFJCZZAOH-DGCLKSJQSA-N. The full InChI is InChI=1S/C14H21N3O2S/c15-12-7-3-9-16-14(12)20(18,19)17-10-4-6-11-5-1-2-8-13(11)17/h3,7,9,11,13H,1-2,4-6,8,10,15H2/t11-,13-/m1/s1.
What are the key properties of 2-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]sulfonyl]pyridin-3-amine?
2-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]sulfonyl]pyridin-3-amine has a molecular weight of 295.41 g/mol, XLogP of 2.01, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]sulfonyl]pyridin-3-amine is sourced from PubChem (CID 103307983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).