2-[(3-chloro-4-fluorophenyl)methyl]-5-[4-(dimethylsulfamoyl)phenyl]-6,7-dihydroxy-N,N-dimethyl-1-oxo-3H-isoindole-4-sulfonamide

C25H25ClFN3O7S2 — CID 71239177

IUPAC2-[(3-chloro-4-fluorophenyl)methyl]-5-[4-(dimethylsulfamoyl)phenyl]-6,7-dihydroxy-N,N-dimethyl-1-oxo-3H-isoindole-4-sulfonamide
SMILESCN(C)S(=O)(=O)c1ccc(-c2c(O)c(O)c3c(c2S(=O)(=O)N(C)C)CN(Cc2ccc(F)c(Cl)c2)C3=O)cc1
InChIInChI=1S/C25H25ClFN3O7S2/c1-28(2)38(34,35)16-8-6-15(7-9-16)20-22(31)23(32)21-17(24(20)39(36,37)29(3)4)13-30(25(21)33)12-14-5-10-19(27)18(26)11-14/h5-11,31-32H,12-13H2,1-4H3
InChIKeyVQWGLYRTDQYVDL-UHFFFAOYSA-N
MW598.07 g/mol
LogP3.21
Rot. Bonds7

About 2-[(3-chloro-4-fluorophenyl)methyl]-5-[4-(dimethylsulfamoyl)phenyl]-6,7-dihydroxy-N,N-dimethyl-1-oxo-3H-isoindole-4-sulfonamide

2-[(3-chloro-4-fluorophenyl)methyl]-5-[4-(dimethylsulfamoyl)phenyl]-6,7-dihydroxy-N,N-dimethyl-1-oxo-3H-isoindole-4-sulfonamide (PubChem CID 71239177) has the molecular formula C25H25ClFN3O7S2 and a molecular weight of 598.07 g/mol. Its IUPAC name is 2-[(3-chloro-4-fluorophenyl)methyl]-5-[4-(dimethylsulfamoyl)phenyl]-6,7-dihydroxy-N,N-dimethyl-1-oxo-3H-isoindole-4-sulfonamide.

Molecular Properties

Compound Name2-[(3-chloro-4-fluorophenyl)methyl]-5-[4-(dimethylsulfamoyl)phenyl]-6,7-dihydroxy-N,N-dimethyl-1-oxo-3H-isoindole-4-sulfonamide
PubChem CID71239177
Molecular FormulaC25H25ClFN3O7S2
Molecular Weight598.07 g/mol
Exact Mass597.08
IUPAC Name2-[(3-chloro-4-fluorophenyl)methyl]-5-[4-(dimethylsulfamoyl)phenyl]-6,7-dihydroxy-N,N-dimethyl-1-oxo-3H-isoindole-4-sulfonamide
SMILESCN(C)S(=O)(=O)c1ccc(-c2c(O)c(O)c3c(c2S(=O)(=O)N(C)C)CN(Cc2ccc(F)c(Cl)c2)C3=O)cc1
InChIInChI=1S/C25H25ClFN3O7S2/c1-28(2)38(34,35)16-8-6-15(7-9-16)20-22(31)23(32)21-17(24(20)39(36,37)29(3)4)13-30(25(21)33)12-14-5-10-19(27)18(26)11-14/h5-11,31-32H,12-13H2,1-4H3
InChIKeyVQWGLYRTDQYVDL-UHFFFAOYSA-N
XLogP3.21
TPSA135.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500598.07
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Analyze 2-[(3-chloro-4-fluorophenyl)methyl]-5-[4-(dimethylsulfamoyl)phenyl]-6,7-dihydroxy-N,N-dimethyl-1-oxo-3H-isoindole-4-sulfonamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloro-4-fluorophenyl)methyl]-5-[4-(dimethylsulfamoyl)phenyl]-6,7-dihydroxy-N,N-dimethyl-1-oxo-3H-isoindole-4-sulfonamide?
The IUPAC name of 2-[(3-chloro-4-fluorophenyl)methyl]-5-[4-(dimethylsulfamoyl)phenyl]-6,7-dihydroxy-N,N-dimethyl-1-oxo-3H-isoindole-4-sulfonamide (CID 71239177) is 2-[(3-chloro-4-fluorophenyl)methyl]-5-[4-(dimethylsulfamoyl)phenyl]-6,7-dihydroxy-N,N-dimethyl-1-oxo-3H-isoindole-4-sulfonamide.
What is the SMILES notation for 2-[(3-chloro-4-fluorophenyl)methyl]-5-[4-(dimethylsulfamoyl)phenyl]-6,7-dihydroxy-N,N-dimethyl-1-oxo-3H-isoindole-4-sulfonamide?
The canonical SMILES for 2-[(3-chloro-4-fluorophenyl)methyl]-5-[4-(dimethylsulfamoyl)phenyl]-6,7-dihydroxy-N,N-dimethyl-1-oxo-3H-isoindole-4-sulfonamide is CN(C)S(=O)(=O)c1ccc(-c2c(O)c(O)c3c(c2S(=O)(=O)N(C)C)CN(Cc2ccc(F)c(Cl)c2)C3=O)cc1.
What is the InChIKey of 2-[(3-chloro-4-fluorophenyl)methyl]-5-[4-(dimethylsulfamoyl)phenyl]-6,7-dihydroxy-N,N-dimethyl-1-oxo-3H-isoindole-4-sulfonamide?
The InChIKey is VQWGLYRTDQYVDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClFN3O7S2/c1-28(2)38(34,35)16-8-6-15(7-9-16)20-22(31)23(32)21-17(24(20)39(36,37)29(3)4)13-30(25(21)33)12-14-5-10-19(27)18(26)11-14/h5-11,31-32H,12-13H2,1-4H3.
What are the key properties of 2-[(3-chloro-4-fluorophenyl)methyl]-5-[4-(dimethylsulfamoyl)phenyl]-6,7-dihydroxy-N,N-dimethyl-1-oxo-3H-isoindole-4-sulfonamide?
2-[(3-chloro-4-fluorophenyl)methyl]-5-[4-(dimethylsulfamoyl)phenyl]-6,7-dihydroxy-N,N-dimethyl-1-oxo-3H-isoindole-4-sulfonamide has a molecular weight of 598.07 g/mol, XLogP of 3.21, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chloro-4-fluorophenyl)methyl]-5-[4-(dimethylsulfamoyl)phenyl]-6,7-dihydroxy-N,N-dimethyl-1-oxo-3H-isoindole-4-sulfonamide is sourced from PubChem (CID 71239177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).