4-[[[3-hydroxy-1-oxo-6-(2-phenylethenyl)-2H-isoquinolin-4-yl]methylideneamino]methyl]benzenesulfonamide

C25H21N3O4S — CID 140525604

IUPAC4-[[[3-hydroxy-1-oxo-6-(2-phenylethenyl)-2H-isoquinolin-4-yl]methylideneamino]methyl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(C/N=C/c2c(O)[nH]c(=O)c3ccc(C=Cc4ccccc4)cc23)cc1
InChIInChI=1S/C25H21N3O4S/c26-33(31,32)20-11-8-19(9-12-20)15-27-16-23-22-14-18(7-6-17-4-2-1-3-5-17)10-13-21(22)24(29)28-25(23)30/h1-14,16H,15H2,(H2,26,31,32)(H2,28,29,30)/b7-6?,27-16+
InChIKeyYYMTYTGRWOUWOV-ZBJYBNBLSA-N
MW459.53 g/mol
LogP3.67
Rot. Bonds6

About 4-[[[3-hydroxy-1-oxo-6-(2-phenylethenyl)-2H-isoquinolin-4-yl]methylideneamino]methyl]benzenesulfonamide

4-[[[3-hydroxy-1-oxo-6-(2-phenylethenyl)-2H-isoquinolin-4-yl]methylideneamino]methyl]benzenesulfonamide (PubChem CID 140525604) has the molecular formula C25H21N3O4S and a molecular weight of 459.53 g/mol. Its IUPAC name is 4-[[[3-hydroxy-1-oxo-6-(2-phenylethenyl)-2H-isoquinolin-4-yl]methylideneamino]methyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[[[3-hydroxy-1-oxo-6-(2-phenylethenyl)-2H-isoquinolin-4-yl]methylideneamino]methyl]benzenesulfonamide
PubChem CID140525604
Molecular FormulaC25H21N3O4S
Molecular Weight459.53 g/mol
Exact Mass459.13
IUPAC Name4-[[[3-hydroxy-1-oxo-6-(2-phenylethenyl)-2H-isoquinolin-4-yl]methylideneamino]methyl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(C/N=C/c2c(O)[nH]c(=O)c3ccc(C=Cc4ccccc4)cc23)cc1
InChIInChI=1S/C25H21N3O4S/c26-33(31,32)20-11-8-19(9-12-20)15-27-16-23-22-14-18(7-6-17-4-2-1-3-5-17)10-13-21(22)24(29)28-25(23)30/h1-14,16H,15H2,(H2,26,31,32)(H2,28,29,30)/b7-6?,27-16+
InChIKeyYYMTYTGRWOUWOV-ZBJYBNBLSA-N
XLogP3.67
TPSA125.61 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.53
LogP ≤ 53.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[[3-hydroxy-1-oxo-6-(2-phenylethenyl)-2H-isoquinolin-4-yl]methylideneamino]methyl]benzenesulfonamide?
The IUPAC name of 4-[[[3-hydroxy-1-oxo-6-(2-phenylethenyl)-2H-isoquinolin-4-yl]methylideneamino]methyl]benzenesulfonamide (CID 140525604) is 4-[[[3-hydroxy-1-oxo-6-(2-phenylethenyl)-2H-isoquinolin-4-yl]methylideneamino]methyl]benzenesulfonamide.
What is the SMILES notation for 4-[[[3-hydroxy-1-oxo-6-(2-phenylethenyl)-2H-isoquinolin-4-yl]methylideneamino]methyl]benzenesulfonamide?
The canonical SMILES for 4-[[[3-hydroxy-1-oxo-6-(2-phenylethenyl)-2H-isoquinolin-4-yl]methylideneamino]methyl]benzenesulfonamide is NS(=O)(=O)c1ccc(C/N=C/c2c(O)[nH]c(=O)c3ccc(C=Cc4ccccc4)cc23)cc1.
What is the InChIKey of 4-[[[3-hydroxy-1-oxo-6-(2-phenylethenyl)-2H-isoquinolin-4-yl]methylideneamino]methyl]benzenesulfonamide?
The InChIKey is YYMTYTGRWOUWOV-ZBJYBNBLSA-N. The full InChI is InChI=1S/C25H21N3O4S/c26-33(31,32)20-11-8-19(9-12-20)15-27-16-23-22-14-18(7-6-17-4-2-1-3-5-17)10-13-21(22)24(29)28-25(23)30/h1-14,16H,15H2,(H2,26,31,32)(H2,28,29,30)/b7-6?,27-16+.
What are the key properties of 4-[[[3-hydroxy-1-oxo-6-(2-phenylethenyl)-2H-isoquinolin-4-yl]methylideneamino]methyl]benzenesulfonamide?
4-[[[3-hydroxy-1-oxo-6-(2-phenylethenyl)-2H-isoquinolin-4-yl]methylideneamino]methyl]benzenesulfonamide has a molecular weight of 459.53 g/mol, XLogP of 3.67, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[3-hydroxy-1-oxo-6-(2-phenylethenyl)-2H-isoquinolin-4-yl]methylideneamino]methyl]benzenesulfonamide is sourced from PubChem (CID 140525604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).