4-[(2-hydroxy-3-methoxyphenyl)methylamino]-N-([1,3]thiazolo[4,5-f]isoquinolin-2-yl)benzenesulfonamide

C24H20N4O4S2 — CID 166118756

IUPAC4-[(2-hydroxy-3-methoxyphenyl)methylamino]-N-([1,3]thiazolo[4,5-f]isoquinolin-2-yl)benzenesulfonamide
SMILESCOc1cccc(CNc2ccc(S(=O)(=O)Nc3nc4c(ccc5cnccc54)s3)cc2)c1O
InChIInChI=1S/C24H20N4O4S2/c1-32-20-4-2-3-16(23(20)29)14-26-17-6-8-18(9-7-17)34(30,31)28-24-27-22-19-11-12-25-13-15(19)5-10-21(22)33-24/h2-13,26,29H,14H2,1H3,(H,27,28)
InChIKeyAOEXJEUBOSAPIQ-UHFFFAOYSA-N
MW492.58 g/mol
LogP4.97
Rot. Bonds7

About 4-[(2-hydroxy-3-methoxyphenyl)methylamino]-N-([1,3]thiazolo[4,5-f]isoquinolin-2-yl)benzenesulfonamide

4-[(2-hydroxy-3-methoxyphenyl)methylamino]-N-([1,3]thiazolo[4,5-f]isoquinolin-2-yl)benzenesulfonamide (PubChem CID 166118756) has the molecular formula C24H20N4O4S2 and a molecular weight of 492.58 g/mol. Its IUPAC name is 4-[(2-hydroxy-3-methoxyphenyl)methylamino]-N-([1,3]thiazolo[4,5-f]isoquinolin-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-[(2-hydroxy-3-methoxyphenyl)methylamino]-N-([1,3]thiazolo[4,5-f]isoquinolin-2-yl)benzenesulfonamide
PubChem CID166118756
Molecular FormulaC24H20N4O4S2
Molecular Weight492.58 g/mol
Exact Mass492.09
IUPAC Name4-[(2-hydroxy-3-methoxyphenyl)methylamino]-N-([1,3]thiazolo[4,5-f]isoquinolin-2-yl)benzenesulfonamide
SMILESCOc1cccc(CNc2ccc(S(=O)(=O)Nc3nc4c(ccc5cnccc54)s3)cc2)c1O
InChIInChI=1S/C24H20N4O4S2/c1-32-20-4-2-3-16(23(20)29)14-26-17-6-8-18(9-7-17)34(30,31)28-24-27-22-19-11-12-25-13-15(19)5-10-21(22)33-24/h2-13,26,29H,14H2,1H3,(H,27,28)
InChIKeyAOEXJEUBOSAPIQ-UHFFFAOYSA-N
XLogP4.97
TPSA113.44 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.58
LogP ≤ 54.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

N-(7,8-dimethoxybenzo[e][1,3]benzothiazol-2-yl)-4-[(2-hydroxy-3-methoxyphenyl)methylamino]benzenesulfonamide
CID 166118758
2-methoxy-6-[[4-[(7-methoxybenzo[e][1,3]benzothiazol-2-yl)amino]sulfanylanilino]methyl]phenol
CID 166118760
4-iodo-N-(4-methoxy-1,3-benzothiazol-2-yl)benzenesulfonamide
CID 3376104
4-[(2-hydroxy-3-methoxyphenyl)methylamino]-N-(4-piperazin-1-ylphenyl)benzenesulfonamide
CID 70701364
3-acetyl-N-benzo[e][1,3]benzothiazol-2-ylbenzenesulfonamide
CID 8603572
3-[4-(benzo[e][1,3]benzothiazol-2-ylsulfamoyl)phenyl]propanoate
CID 9237115
N-[4-(4-chloro-3-fluorophenyl)-1,3-thiazol-2-yl]-5-[(2-hydroxy-3-methoxyphenyl)methylamino]pyridine-2-sulfonamide
CID 168960335
N-[(2-methoxyphenyl)methyl]isoquinoline-5-sulfonamide;hydrochloride
CID 16846036
N-[4-(3,4-difluorophenyl)-5-(3-fluorophenyl)-1,3-thiazol-2-yl]-5-[(2-hydroxy-3-methoxyphenyl)methylamino]pyridine-2-sulfonamide
CID 176575423
N-(4-chloro-1,3-benzothiazol-2-yl)-4-methoxybenzenesulfonamide
CID 16934023
2-[[4-(dimethylamino)anilino]methyl]-6-methoxyphenol
CID 43616982
N-[4-(3,4-difluorophenyl)-5-(3-fluoro-2-pyridinyl)-1,3-thiazol-2-yl]-5-[(2-hydroxy-3-methoxyphenyl)methylamino]-3-methylpyridine-2-sulfonamide
CID 176575375

Frequently Asked Questions

What is the IUPAC name of 4-[(2-hydroxy-3-methoxyphenyl)methylamino]-N-([1,3]thiazolo[4,5-f]isoquinolin-2-yl)benzenesulfonamide?
The IUPAC name of 4-[(2-hydroxy-3-methoxyphenyl)methylamino]-N-([1,3]thiazolo[4,5-f]isoquinolin-2-yl)benzenesulfonamide (CID 166118756) is 4-[(2-hydroxy-3-methoxyphenyl)methylamino]-N-([1,3]thiazolo[4,5-f]isoquinolin-2-yl)benzenesulfonamide.
What is the SMILES notation for 4-[(2-hydroxy-3-methoxyphenyl)methylamino]-N-([1,3]thiazolo[4,5-f]isoquinolin-2-yl)benzenesulfonamide?
The canonical SMILES for 4-[(2-hydroxy-3-methoxyphenyl)methylamino]-N-([1,3]thiazolo[4,5-f]isoquinolin-2-yl)benzenesulfonamide is COc1cccc(CNc2ccc(S(=O)(=O)Nc3nc4c(ccc5cnccc54)s3)cc2)c1O.
What is the InChIKey of 4-[(2-hydroxy-3-methoxyphenyl)methylamino]-N-([1,3]thiazolo[4,5-f]isoquinolin-2-yl)benzenesulfonamide?
The InChIKey is AOEXJEUBOSAPIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N4O4S2/c1-32-20-4-2-3-16(23(20)29)14-26-17-6-8-18(9-7-17)34(30,31)28-24-27-22-19-11-12-25-13-15(19)5-10-21(22)33-24/h2-13,26,29H,14H2,1H3,(H,27,28).
What are the key properties of 4-[(2-hydroxy-3-methoxyphenyl)methylamino]-N-([1,3]thiazolo[4,5-f]isoquinolin-2-yl)benzenesulfonamide?
4-[(2-hydroxy-3-methoxyphenyl)methylamino]-N-([1,3]thiazolo[4,5-f]isoquinolin-2-yl)benzenesulfonamide has a molecular weight of 492.58 g/mol, XLogP of 4.97, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-hydroxy-3-methoxyphenyl)methylamino]-N-([1,3]thiazolo[4,5-f]isoquinolin-2-yl)benzenesulfonamide is sourced from PubChem (CID 166118756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).