N-[7-fluoro-4-iodo-3-(4-methoxyphenyl)isoquinolin-2-ium-2-yl]-4-methylbenzenesulfonamide

C23H19FIN2O3S+ — CID 102034473

IUPACN-[7-fluoro-4-iodo-3-(4-methoxyphenyl)isoquinolin-2-ium-2-yl]-4-methylbenzenesulfonamide
SMILESCOc1ccc(-c2c(I)c3ccc(F)cc3c[n+]2NS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C23H19FIN2O3S/c1-15-3-10-20(11-4-15)31(28,29)26-27-14-17-13-18(24)7-12-21(17)22(25)23(27)16-5-8-19(30-2)9-6-16/h3-14,26H,1-2H3/q+1
InChIKeyHXOHHNUAWHNTFO-UHFFFAOYSA-N
MW549.39 g/mol
LogP4.79
Rot. Bonds5

About N-[7-fluoro-4-iodo-3-(4-methoxyphenyl)isoquinolin-2-ium-2-yl]-4-methylbenzenesulfonamide

N-[7-fluoro-4-iodo-3-(4-methoxyphenyl)isoquinolin-2-ium-2-yl]-4-methylbenzenesulfonamide (PubChem CID 102034473) has the molecular formula C23H19FIN2O3S+ and a molecular weight of 549.39 g/mol. Its IUPAC name is N-[7-fluoro-4-iodo-3-(4-methoxyphenyl)isoquinolin-2-ium-2-yl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[7-fluoro-4-iodo-3-(4-methoxyphenyl)isoquinolin-2-ium-2-yl]-4-methylbenzenesulfonamide
PubChem CID102034473
Molecular FormulaC23H19FIN2O3S+
Molecular Weight549.39 g/mol
Exact Mass549.01
IUPAC NameN-[7-fluoro-4-iodo-3-(4-methoxyphenyl)isoquinolin-2-ium-2-yl]-4-methylbenzenesulfonamide
SMILESCOc1ccc(-c2c(I)c3ccc(F)cc3c[n+]2NS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C23H19FIN2O3S/c1-15-3-10-20(11-4-15)31(28,29)26-27-14-17-13-18(24)7-12-21(17)22(25)23(27)16-5-8-19(30-2)9-6-16/h3-14,26H,1-2H3/q+1
InChIKeyHXOHHNUAWHNTFO-UHFFFAOYSA-N
XLogP4.79
TPSA59.28 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.39
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze N-[7-fluoro-4-iodo-3-(4-methoxyphenyl)isoquinolin-2-ium-2-yl]-4-methylbenzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(5-fluoro-2-methylphenyl)-4-methoxybenzenesulfonamide
CID 6470178
[bis(4-fluorophenyl)-(4-methoxyphenyl)-λ4-sulfanyl] 4-methylbenzenesulfonate
CID 139997928
N-[4-fluoro-2-(2H-tetrazol-5-yl)phenyl]-4-(4-methoxyphenyl)benzenesulfonamide
CID 171357428
2-fluoro-6-(4-methylphenyl)sulfonylnaphthalene
CID 11324042
2-(4-methoxyphenyl)-N-[4-[(4-methylphenyl)sulfonylamino]phenyl]quinoline-4-carboxamide
CID 3672707
N-(7-fluoronaphthalen-2-yl)-4-methylbenzenesulfonamide
CID 132500915
N-[1,2-bis(4-methoxyphenyl)-2-[(4-methylphenyl)sulfonylamino]ethyl]-4-methylbenzenesulfonamide
CID 101196699
4-fluoro-N-[4-methoxy-3-(4-methoxyphenyl)phenyl]benzenesulfonamide
CID 8519475
N-[3-fluoro-4-(4-methoxyphenoxy)phenyl]-4-methylbenzenesulfonamide
CID 169371317
N-(5-fluoro-2-methylphenyl)-5-[(4-methoxyphenyl)sulfamoyl]-2-methylbenzamide
CID 55348347
4-methoxy-N-(2,4,6-trimethylphenyl)benzenesulfonamide
CID 743974
N-(5-methoxy-2-methylphenyl)-4-methylbenzenesulfonamide
CID 5146130

Frequently Asked Questions

What is the IUPAC name of N-[7-fluoro-4-iodo-3-(4-methoxyphenyl)isoquinolin-2-ium-2-yl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[7-fluoro-4-iodo-3-(4-methoxyphenyl)isoquinolin-2-ium-2-yl]-4-methylbenzenesulfonamide (CID 102034473) is N-[7-fluoro-4-iodo-3-(4-methoxyphenyl)isoquinolin-2-ium-2-yl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[7-fluoro-4-iodo-3-(4-methoxyphenyl)isoquinolin-2-ium-2-yl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[7-fluoro-4-iodo-3-(4-methoxyphenyl)isoquinolin-2-ium-2-yl]-4-methylbenzenesulfonamide is COc1ccc(-c2c(I)c3ccc(F)cc3c[n+]2NS(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of N-[7-fluoro-4-iodo-3-(4-methoxyphenyl)isoquinolin-2-ium-2-yl]-4-methylbenzenesulfonamide?
The InChIKey is HXOHHNUAWHNTFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19FIN2O3S/c1-15-3-10-20(11-4-15)31(28,29)26-27-14-17-13-18(24)7-12-21(17)22(25)23(27)16-5-8-19(30-2)9-6-16/h3-14,26H,1-2H3/q+1.
What are the key properties of N-[7-fluoro-4-iodo-3-(4-methoxyphenyl)isoquinolin-2-ium-2-yl]-4-methylbenzenesulfonamide?
N-[7-fluoro-4-iodo-3-(4-methoxyphenyl)isoquinolin-2-ium-2-yl]-4-methylbenzenesulfonamide has a molecular weight of 549.39 g/mol, XLogP of 4.79, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-fluoro-4-iodo-3-(4-methoxyphenyl)isoquinolin-2-ium-2-yl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 102034473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).