[2-[3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl(difluoro)methyl]sulfonyl-2-cyanoethenylidene]azanide

C13H16F2N3O4S2- — CID 123763468

IUPAC[2-[3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl(difluoro)methyl]sulfonyl-2-cyanoethenylidene]azanide
SMILESN#CC(=C=[N-])S(=O)(=O)C(F)(F)S(=O)(=O)N1CCC2CCCCC2C1
InChIInChI=1S/C13H16F2N3O4S2/c14-13(15,23(19,20)12(7-16)8-17)24(21,22)18-6-5-10-3-1-2-4-11(10)9-18/h10-11H,1-6,9H2/q-1
InChIKeyXNUGPVDYLXAKQK-UHFFFAOYSA-N
MW380.42 g/mol
LogP1.44
Rot. Bonds4

About [2-[3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl(difluoro)methyl]sulfonyl-2-cyanoethenylidene]azanide

[2-[3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl(difluoro)methyl]sulfonyl-2-cyanoethenylidene]azanide (PubChem CID 123763468) has the molecular formula C13H16F2N3O4S2- and a molecular weight of 380.42 g/mol. Its IUPAC name is [2-[3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl(difluoro)methyl]sulfonyl-2-cyanoethenylidene]azanide.

Molecular Properties

Compound Name[2-[3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl(difluoro)methyl]sulfonyl-2-cyanoethenylidene]azanide
PubChem CID123763468
Molecular FormulaC13H16F2N3O4S2-
Molecular Weight380.42 g/mol
Exact Mass380.06
IUPAC Name[2-[3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl(difluoro)methyl]sulfonyl-2-cyanoethenylidene]azanide
SMILESN#CC(=C=[N-])S(=O)(=O)C(F)(F)S(=O)(=O)N1CCC2CCCCC2C1
InChIInChI=1S/C13H16F2N3O4S2/c14-13(15,23(19,20)12(7-16)8-17)24(21,22)18-6-5-10-3-1-2-4-11(10)9-18/h10-11H,1-6,9H2/q-1
InChIKeyXNUGPVDYLXAKQK-UHFFFAOYSA-N
XLogP1.44
TPSA117.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.42
LogP ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl(difluoro)methyl]sulfonyl-2-cyanoethenylidene]azanide?
The IUPAC name of [2-[3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl(difluoro)methyl]sulfonyl-2-cyanoethenylidene]azanide (CID 123763468) is [2-[3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl(difluoro)methyl]sulfonyl-2-cyanoethenylidene]azanide.
What is the SMILES notation for [2-[3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl(difluoro)methyl]sulfonyl-2-cyanoethenylidene]azanide?
The canonical SMILES for [2-[3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl(difluoro)methyl]sulfonyl-2-cyanoethenylidene]azanide is N#CC(=C=[N-])S(=O)(=O)C(F)(F)S(=O)(=O)N1CCC2CCCCC2C1.
What is the InChIKey of [2-[3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl(difluoro)methyl]sulfonyl-2-cyanoethenylidene]azanide?
The InChIKey is XNUGPVDYLXAKQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F2N3O4S2/c14-13(15,23(19,20)12(7-16)8-17)24(21,22)18-6-5-10-3-1-2-4-11(10)9-18/h10-11H,1-6,9H2/q-1.
What are the key properties of [2-[3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl(difluoro)methyl]sulfonyl-2-cyanoethenylidene]azanide?
[2-[3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl(difluoro)methyl]sulfonyl-2-cyanoethenylidene]azanide has a molecular weight of 380.42 g/mol, XLogP of 1.44, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl(difluoro)methyl]sulfonyl-2-cyanoethenylidene]azanide is sourced from PubChem (CID 123763468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).