2-[[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]hydrazinylidene]propanedinitrile

C18H15N5O2S — CID 169339338

IUPAC2-[[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]hydrazinylidene]propanedinitrile
SMILESN#CC(C#N)=NNc1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1
InChIInChI=1S/C18H15N5O2S/c19-11-17(12-20)22-21-16-5-7-18(8-6-16)26(24,25)23-10-9-14-3-1-2-4-15(14)13-23/h1-8,21H,9-10,13H2
InChIKeyAXUGUJCEXSVUIA-UHFFFAOYSA-N
MW365.42 g/mol
LogP2.25
Rot. Bonds4

About 2-[[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]hydrazinylidene]propanedinitrile

2-[[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]hydrazinylidene]propanedinitrile (PubChem CID 169339338) has the molecular formula C18H15N5O2S and a molecular weight of 365.42 g/mol. Its IUPAC name is 2-[[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]hydrazinylidene]propanedinitrile.

Molecular Properties

Compound Name2-[[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]hydrazinylidene]propanedinitrile
PubChem CID169339338
Molecular FormulaC18H15N5O2S
Molecular Weight365.42 g/mol
Exact Mass365.09
IUPAC Name2-[[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]hydrazinylidene]propanedinitrile
SMILESN#CC(C#N)=NNc1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1
InChIInChI=1S/C18H15N5O2S/c19-11-17(12-20)22-21-16-5-7-18(8-6-16)26(24,25)23-10-9-14-3-1-2-4-15(14)13-23/h1-8,21H,9-10,13H2
InChIKeyAXUGUJCEXSVUIA-UHFFFAOYSA-N
XLogP2.25
TPSA109.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.42
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_imine_B(17)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]hydrazinylidene]propanedinitrile?
The IUPAC name of 2-[[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]hydrazinylidene]propanedinitrile (CID 169339338) is 2-[[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]hydrazinylidene]propanedinitrile.
What is the SMILES notation for 2-[[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]hydrazinylidene]propanedinitrile?
The canonical SMILES for 2-[[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]hydrazinylidene]propanedinitrile is N#CC(C#N)=NNc1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1.
What is the InChIKey of 2-[[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]hydrazinylidene]propanedinitrile?
The InChIKey is AXUGUJCEXSVUIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N5O2S/c19-11-17(12-20)22-21-16-5-7-18(8-6-16)26(24,25)23-10-9-14-3-1-2-4-15(14)13-23/h1-8,21H,9-10,13H2.
What are the key properties of 2-[[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]hydrazinylidene]propanedinitrile?
2-[[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]hydrazinylidene]propanedinitrile has a molecular weight of 365.42 g/mol, XLogP of 2.25, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]hydrazinylidene]propanedinitrile is sourced from PubChem (CID 169339338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).