4-[2-[(3-hydroxy-1-oxo-2H-isoquinolin-4-yl)methylideneamino]ethyl]benzenesulfonyl fluoride

C18H15FN2O4S — CID 155490557

IUPAC4-[2-[(3-hydroxy-1-oxo-2H-isoquinolin-4-yl)methylideneamino]ethyl]benzenesulfonyl fluoride
SMILESO=c1[nH]c(O)c(/C=N/CCc2ccc(S(=O)(=O)F)cc2)c2ccccc12
InChIInChI=1S/C18H15FN2O4S/c19-26(24,25)13-7-5-12(6-8-13)9-10-20-11-16-14-3-1-2-4-15(14)17(22)21-18(16)23/h1-8,11H,9-10H2,(H2,21,22,23)/b20-11+
InChIKeyPNWFPNSJJLKYGU-RGVLZGJSSA-N
MW374.39 g/mol
LogP2.55
Rot. Bonds5

About 4-[2-[(3-hydroxy-1-oxo-2H-isoquinolin-4-yl)methylideneamino]ethyl]benzenesulfonyl fluoride

4-[2-[(3-hydroxy-1-oxo-2H-isoquinolin-4-yl)methylideneamino]ethyl]benzenesulfonyl fluoride (PubChem CID 155490557) has the molecular formula C18H15FN2O4S and a molecular weight of 374.39 g/mol. Its IUPAC name is 4-[2-[(3-hydroxy-1-oxo-2H-isoquinolin-4-yl)methylideneamino]ethyl]benzenesulfonyl fluoride.

Molecular Properties

Compound Name4-[2-[(3-hydroxy-1-oxo-2H-isoquinolin-4-yl)methylideneamino]ethyl]benzenesulfonyl fluoride
PubChem CID155490557
Molecular FormulaC18H15FN2O4S
Molecular Weight374.39 g/mol
Exact Mass374.07
IUPAC Name4-[2-[(3-hydroxy-1-oxo-2H-isoquinolin-4-yl)methylideneamino]ethyl]benzenesulfonyl fluoride
SMILESO=c1[nH]c(O)c(/C=N/CCc2ccc(S(=O)(=O)F)cc2)c2ccccc12
InChIInChI=1S/C18H15FN2O4S/c19-26(24,25)13-7-5-12(6-8-13)9-10-20-11-16-14-3-1-2-4-15(14)17(22)21-18(16)23/h1-8,11H,9-10H2,(H2,21,22,23)/b20-11+
InChIKeyPNWFPNSJJLKYGU-RGVLZGJSSA-N
XLogP2.55
TPSA99.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.39
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[(3-hydroxy-1-oxo-2H-isoquinolin-4-yl)methylideneamino]ethyl]benzenesulfonyl fluoride?
The IUPAC name of 4-[2-[(3-hydroxy-1-oxo-2H-isoquinolin-4-yl)methylideneamino]ethyl]benzenesulfonyl fluoride (CID 155490557) is 4-[2-[(3-hydroxy-1-oxo-2H-isoquinolin-4-yl)methylideneamino]ethyl]benzenesulfonyl fluoride.
What is the SMILES notation for 4-[2-[(3-hydroxy-1-oxo-2H-isoquinolin-4-yl)methylideneamino]ethyl]benzenesulfonyl fluoride?
The canonical SMILES for 4-[2-[(3-hydroxy-1-oxo-2H-isoquinolin-4-yl)methylideneamino]ethyl]benzenesulfonyl fluoride is O=c1[nH]c(O)c(/C=N/CCc2ccc(S(=O)(=O)F)cc2)c2ccccc12.
What is the InChIKey of 4-[2-[(3-hydroxy-1-oxo-2H-isoquinolin-4-yl)methylideneamino]ethyl]benzenesulfonyl fluoride?
The InChIKey is PNWFPNSJJLKYGU-RGVLZGJSSA-N. The full InChI is InChI=1S/C18H15FN2O4S/c19-26(24,25)13-7-5-12(6-8-13)9-10-20-11-16-14-3-1-2-4-15(14)17(22)21-18(16)23/h1-8,11H,9-10H2,(H2,21,22,23)/b20-11+.
What are the key properties of 4-[2-[(3-hydroxy-1-oxo-2H-isoquinolin-4-yl)methylideneamino]ethyl]benzenesulfonyl fluoride?
4-[2-[(3-hydroxy-1-oxo-2H-isoquinolin-4-yl)methylideneamino]ethyl]benzenesulfonyl fluoride has a molecular weight of 374.39 g/mol, XLogP of 2.55, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(3-hydroxy-1-oxo-2H-isoquinolin-4-yl)methylideneamino]ethyl]benzenesulfonyl fluoride is sourced from PubChem (CID 155490557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).