(4aR,8aS)-N-(2-cyanoethyl)-4a-hydroxy-N-(2-methoxyethyl)-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-sulfonamide

C15H27N3O4S — CID 124860987

IUPAC(4aR,8aS)-N-(2-cyanoethyl)-4a-hydroxy-N-(2-methoxyethyl)-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-sulfonamide
SMILESCOCCN(CCC#N)S(=O)(=O)N1CC[C@]2(O)CCCC[C@H]2C1
InChIInChI=1S/C15H27N3O4S/c1-22-12-11-17(9-4-8-16)23(20,21)18-10-7-15(19)6-3-2-5-14(15)13-18/h14,19H,2-7,9-13H2,1H3/t14-,15+/m0/s1
InChIKeyFPLYKQXZWHPXHB-LSDHHAIUSA-N
MW345.47 g/mol
LogP0.72
Rot. Bonds7

About (4aR,8aS)-N-(2-cyanoethyl)-4a-hydroxy-N-(2-methoxyethyl)-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-sulfonamide

(4aR,8aS)-N-(2-cyanoethyl)-4a-hydroxy-N-(2-methoxyethyl)-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-sulfonamide (PubChem CID 124860987) has the molecular formula C15H27N3O4S and a molecular weight of 345.47 g/mol. Its IUPAC name is (4aR,8aS)-N-(2-cyanoethyl)-4a-hydroxy-N-(2-methoxyethyl)-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-sulfonamide.

Molecular Properties

Compound Name(4aR,8aS)-N-(2-cyanoethyl)-4a-hydroxy-N-(2-methoxyethyl)-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-sulfonamide
PubChem CID124860987
Molecular FormulaC15H27N3O4S
Molecular Weight345.47 g/mol
Exact Mass345.17
IUPAC Name(4aR,8aS)-N-(2-cyanoethyl)-4a-hydroxy-N-(2-methoxyethyl)-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-sulfonamide
SMILESCOCCN(CCC#N)S(=O)(=O)N1CC[C@]2(O)CCCC[C@H]2C1
InChIInChI=1S/C15H27N3O4S/c1-22-12-11-17(9-4-8-16)23(20,21)18-10-7-15(19)6-3-2-5-14(15)13-18/h14,19H,2-7,9-13H2,1H3/t14-,15+/m0/s1
InChIKeyFPLYKQXZWHPXHB-LSDHHAIUSA-N
XLogP0.72
TPSA93.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.47
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4aR,8aS)-N-(2-cyanoethyl)-4a-hydroxy-N-(2-methoxyethyl)-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-sulfonamide?
The IUPAC name of (4aR,8aS)-N-(2-cyanoethyl)-4a-hydroxy-N-(2-methoxyethyl)-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-sulfonamide (CID 124860987) is (4aR,8aS)-N-(2-cyanoethyl)-4a-hydroxy-N-(2-methoxyethyl)-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-sulfonamide.
What is the SMILES notation for (4aR,8aS)-N-(2-cyanoethyl)-4a-hydroxy-N-(2-methoxyethyl)-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-sulfonamide?
The canonical SMILES for (4aR,8aS)-N-(2-cyanoethyl)-4a-hydroxy-N-(2-methoxyethyl)-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-sulfonamide is COCCN(CCC#N)S(=O)(=O)N1CC[C@]2(O)CCCC[C@H]2C1.
What is the InChIKey of (4aR,8aS)-N-(2-cyanoethyl)-4a-hydroxy-N-(2-methoxyethyl)-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-sulfonamide?
The InChIKey is FPLYKQXZWHPXHB-LSDHHAIUSA-N. The full InChI is InChI=1S/C15H27N3O4S/c1-22-12-11-17(9-4-8-16)23(20,21)18-10-7-15(19)6-3-2-5-14(15)13-18/h14,19H,2-7,9-13H2,1H3/t14-,15+/m0/s1.
What are the key properties of (4aR,8aS)-N-(2-cyanoethyl)-4a-hydroxy-N-(2-methoxyethyl)-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-sulfonamide?
(4aR,8aS)-N-(2-cyanoethyl)-4a-hydroxy-N-(2-methoxyethyl)-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-sulfonamide has a molecular weight of 345.47 g/mol, XLogP of 0.72, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aS)-N-(2-cyanoethyl)-4a-hydroxy-N-(2-methoxyethyl)-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-sulfonamide is sourced from PubChem (CID 124860987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).