N-(3,4-dihydro-2H-pyrrol-5-yl)-3-[[3-hydroxy-2-[(4-methoxyphenyl)methyl]-1-oxoisoquinolin-4-yl]methylideneamino]benzenesulfonamide

C28H26N4O5S — CID 4275545

IUPACN-(3,4-dihydro-2H-pyrrol-5-yl)-3-[[3-hydroxy-2-[(4-methoxyphenyl)methyl]-1-oxoisoquinolin-4-yl]methylideneamino]benzenesulfonamide
SMILESCOc1ccc(Cn2c(O)c(/C=N/c3cccc(S(=O)(=O)NC4=NCCC4)c3)c3ccccc3c2=O)cc1
InChIInChI=1S/C28H26N4O5S/c1-37-21-13-11-19(12-14-21)18-32-27(33)24-9-3-2-8-23(24)25(28(32)34)17-30-20-6-4-7-22(16-20)38(35,36)31-26-10-5-15-29-26/h2-4,6-9,11-14,16-17,34H,5,10,15,18H2,1H3,(H,29,31)/b30-17+
InChIKeyLYADZSLIHFFOSD-OCSSWDANSA-N
MW530.61 g/mol
LogP3.99
Rot. Bonds7

About N-(3,4-dihydro-2H-pyrrol-5-yl)-3-[[3-hydroxy-2-[(4-methoxyphenyl)methyl]-1-oxoisoquinolin-4-yl]methylideneamino]benzenesulfonamide

N-(3,4-dihydro-2H-pyrrol-5-yl)-3-[[3-hydroxy-2-[(4-methoxyphenyl)methyl]-1-oxoisoquinolin-4-yl]methylideneamino]benzenesulfonamide (PubChem CID 4275545) has the molecular formula C28H26N4O5S and a molecular weight of 530.61 g/mol. Its IUPAC name is N-(3,4-dihydro-2H-pyrrol-5-yl)-3-[[3-hydroxy-2-[(4-methoxyphenyl)methyl]-1-oxoisoquinolin-4-yl]methylideneamino]benzenesulfonamide.

Molecular Properties

Compound NameN-(3,4-dihydro-2H-pyrrol-5-yl)-3-[[3-hydroxy-2-[(4-methoxyphenyl)methyl]-1-oxoisoquinolin-4-yl]methylideneamino]benzenesulfonamide
PubChem CID4275545
Molecular FormulaC28H26N4O5S
Molecular Weight530.61 g/mol
Exact Mass530.16
IUPAC NameN-(3,4-dihydro-2H-pyrrol-5-yl)-3-[[3-hydroxy-2-[(4-methoxyphenyl)methyl]-1-oxoisoquinolin-4-yl]methylideneamino]benzenesulfonamide
SMILESCOc1ccc(Cn2c(O)c(/C=N/c3cccc(S(=O)(=O)NC4=NCCC4)c3)c3ccccc3c2=O)cc1
InChIInChI=1S/C28H26N4O5S/c1-37-21-13-11-19(12-14-21)18-32-27(33)24-9-3-2-8-23(24)25(28(32)34)17-30-20-6-4-7-22(16-20)38(35,36)31-26-10-5-15-29-26/h2-4,6-9,11-14,16-17,34H,5,10,15,18H2,1H3,(H,29,31)/b30-17+
InChIKeyLYADZSLIHFFOSD-OCSSWDANSA-N
XLogP3.99
TPSA122.35 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.61
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-[(2-hydroxynaphthalen-1-yl)methylideneamino]-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)benzenesulfonamide
CID 135595779
3-hydroxy-2-[(4-methoxyphenyl)methyl]-4-[(2-methylphenyl)iminomethyl]isoquinolin-1-one
CID 5240880
3-[[3-hydroxy-2-[(4-methoxyphenyl)methyl]-1-oxoisoquinolin-4-yl]methylideneamino]-N,N,4-trimethylbenzenesulfonamide
CID 4842134
4-[(4-butylphenyl)iminomethyl]-3-hydroxy-2-[(4-methoxyphenyl)methyl]isoquinolin-1-one
CID 4547270
3-hydroxy-2-[(4-methoxyphenyl)methyl]-4-[(E)-1H-1,2,4-triazol-5-yliminomethyl]isoquinolin-1-one
CID 135608078
3-[3-hydroxy-4-[(4-methoxyphenyl)iminomethyl]-1-oxoisoquinolin-2-yl]-N-(2-methoxyphenyl)benzenesulfonamide
CID 3582636
N-[(E)-[3-hydroxy-2-[(4-methoxyphenyl)methyl]-1-oxoisoquinolin-4-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 135608165
3-[[2-(1,3-benzodioxol-5-ylmethyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]-N-(furan-2-ylmethyl)benzenesulfonamide
CID 3924124
3-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)benzenesulfonamide
CID 135828634
2-benzyl-4-[(4-ethoxyphenyl)iminomethyl]-3-hydroxyisoquinolin-1-one
CID 4139047
N-(3,4-dihydro-2H-pyrrol-5-yl)-4-methoxybenzenesulfonamide
CID 125493248
2-(1,3-benzodioxol-5-ylmethyl)-3-hydroxy-4-[[3-(trifluoromethyl)phenyl]iminomethyl]isoquinolin-1-one
CID 2339247

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dihydro-2H-pyrrol-5-yl)-3-[[3-hydroxy-2-[(4-methoxyphenyl)methyl]-1-oxoisoquinolin-4-yl]methylideneamino]benzenesulfonamide?
The IUPAC name of N-(3,4-dihydro-2H-pyrrol-5-yl)-3-[[3-hydroxy-2-[(4-methoxyphenyl)methyl]-1-oxoisoquinolin-4-yl]methylideneamino]benzenesulfonamide (CID 4275545) is N-(3,4-dihydro-2H-pyrrol-5-yl)-3-[[3-hydroxy-2-[(4-methoxyphenyl)methyl]-1-oxoisoquinolin-4-yl]methylideneamino]benzenesulfonamide.
What is the SMILES notation for N-(3,4-dihydro-2H-pyrrol-5-yl)-3-[[3-hydroxy-2-[(4-methoxyphenyl)methyl]-1-oxoisoquinolin-4-yl]methylideneamino]benzenesulfonamide?
The canonical SMILES for N-(3,4-dihydro-2H-pyrrol-5-yl)-3-[[3-hydroxy-2-[(4-methoxyphenyl)methyl]-1-oxoisoquinolin-4-yl]methylideneamino]benzenesulfonamide is COc1ccc(Cn2c(O)c(/C=N/c3cccc(S(=O)(=O)NC4=NCCC4)c3)c3ccccc3c2=O)cc1.
What is the InChIKey of N-(3,4-dihydro-2H-pyrrol-5-yl)-3-[[3-hydroxy-2-[(4-methoxyphenyl)methyl]-1-oxoisoquinolin-4-yl]methylideneamino]benzenesulfonamide?
The InChIKey is LYADZSLIHFFOSD-OCSSWDANSA-N. The full InChI is InChI=1S/C28H26N4O5S/c1-37-21-13-11-19(12-14-21)18-32-27(33)24-9-3-2-8-23(24)25(28(32)34)17-30-20-6-4-7-22(16-20)38(35,36)31-26-10-5-15-29-26/h2-4,6-9,11-14,16-17,34H,5,10,15,18H2,1H3,(H,29,31)/b30-17+.
What are the key properties of N-(3,4-dihydro-2H-pyrrol-5-yl)-3-[[3-hydroxy-2-[(4-methoxyphenyl)methyl]-1-oxoisoquinolin-4-yl]methylideneamino]benzenesulfonamide?
N-(3,4-dihydro-2H-pyrrol-5-yl)-3-[[3-hydroxy-2-[(4-methoxyphenyl)methyl]-1-oxoisoquinolin-4-yl]methylideneamino]benzenesulfonamide has a molecular weight of 530.61 g/mol, XLogP of 3.99, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dihydro-2H-pyrrol-5-yl)-3-[[3-hydroxy-2-[(4-methoxyphenyl)methyl]-1-oxoisoquinolin-4-yl]methylideneamino]benzenesulfonamide is sourced from PubChem (CID 4275545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).