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

C16H14ClFN2O5S — CID 71239096

IUPAC2-[(3-chloro-4-fluorophenyl)methyl]-6,7-dihydroxy-N-methyl-1-oxo-3H-isoindole-4-sulfonamide
SMILESCNS(=O)(=O)c1cc(O)c(O)c2c1CN(Cc1ccc(F)c(Cl)c1)C2=O
InChIInChI=1S/C16H14ClFN2O5S/c1-19-26(24,25)13-5-12(21)15(22)14-9(13)7-20(16(14)23)6-8-2-3-11(18)10(17)4-8/h2-5,19,21-22H,6-7H2,1H3
InChIKeyMHQLCRRZRKKSLG-UHFFFAOYSA-N
MW400.82 g/mol
LogP1.95
Rot. Bonds4

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

2-[(3-chloro-4-fluorophenyl)methyl]-6,7-dihydroxy-N-methyl-1-oxo-3H-isoindole-4-sulfonamide (PubChem CID 71239096) has the molecular formula C16H14ClFN2O5S and a molecular weight of 400.82 g/mol. Its IUPAC name is 2-[(3-chloro-4-fluorophenyl)methyl]-6,7-dihydroxy-N-methyl-1-oxo-3H-isoindole-4-sulfonamide.

Molecular Properties

Compound Name2-[(3-chloro-4-fluorophenyl)methyl]-6,7-dihydroxy-N-methyl-1-oxo-3H-isoindole-4-sulfonamide
PubChem CID71239096
Molecular FormulaC16H14ClFN2O5S
Molecular Weight400.82 g/mol
Exact Mass400.03
IUPAC Name2-[(3-chloro-4-fluorophenyl)methyl]-6,7-dihydroxy-N-methyl-1-oxo-3H-isoindole-4-sulfonamide
SMILESCNS(=O)(=O)c1cc(O)c(O)c2c1CN(Cc1ccc(F)c(Cl)c1)C2=O
InChIInChI=1S/C16H14ClFN2O5S/c1-19-26(24,25)13-5-12(21)15(22)14-9(13)7-20(16(14)23)6-8-2-3-11(18)10(17)4-8/h2-5,19,21-22H,6-7H2,1H3
InChIKeyMHQLCRRZRKKSLG-UHFFFAOYSA-N
XLogP1.95
TPSA106.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.82
LogP ≤ 51.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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]-6,7-dihydroxy-N-methyl-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

Related Compounds

2-[(3-Chloranyl-4-Fluoranyl-Phenyl)methyl]-6,7-Bis(Oxidanyl)isoindol-1-One
CID 24774366
2-(3-Chloro-2-Fluorobenzyl)-6,7-Dihydroxy-2,3-Dihydro-1h-Isoindol-1-One
CID 44189323
2-[[2-[(3-Chloro-4-fluoro-phenyl)methyl]-6,7-dihydroxy-1-oxo-isoindolin-4-yl]sulfonylamino]acetic acid
CID 71238934
2-[(3-Chloro-4-fluoro-phenyl)methyl]-6,7-dihydroxy-4-(4-methylpiperazin-1-yl)sulfonyl-isoindolin-1-one
CID 71238949
2-[(3-chloro-4-fluorophenyl)methyl]-6,7-dihydroxy-N-(2-morpholin-4-ylethyl)-1-oxo-3H-isoindole-4-sulfonamide
CID 71238950
2-[(3-chloro-4-fluorophenyl)methyl]-N,N-diethyl-6,7-dihydroxy-1-oxo-3H-isoindole-4-sulfonamide
CID 71238964
4-[4-(2-Aminoethyl)piperazin-1-yl]sulfonyl-2-[(3-chloro-4-fluoro-phenyl)methyl]-6,7-dihydroxy-isoindolin-1-one
CID 71238973
2-[[2-[(3-Chloro-4-fluoro-phenyl)methyl]-6,7-dihydroxy-1-oxo-isoindolin-4-yl]sulfonyl-methyl-amino]acetic acid
CID 71238980
2-[(3-Chloro-4-fluoro-phenyl)methyl]-6,7-dihydroxy-4-morpholinosulfonyl-isoindolin-1-one
CID 71238998
2-[(3-Chloro-4-fluoro-phenyl)methyl]-6,7-dihydroxy-5-isopropyl-4-morpholinosulfonyl-isoindolin-1-one
CID 71239088
2-[(3-chloro-4-fluoro-phenyl)methyl]-6,7-dihydroxy-5-isopropyl-N,N-dimethyl-1-oxo-isoindoline-4-sulfonamide
CID 71239131
2-[(3-chloro-4-fluoro-phenyl)methyl]-6,7-dihydroxy-N,N,5-trimethyl-1-oxo-isoindoline-4-sulfonamide
CID 71239175

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloro-4-fluorophenyl)methyl]-6,7-dihydroxy-N-methyl-1-oxo-3H-isoindole-4-sulfonamide?
The IUPAC name of 2-[(3-chloro-4-fluorophenyl)methyl]-6,7-dihydroxy-N-methyl-1-oxo-3H-isoindole-4-sulfonamide (CID 71239096) is 2-[(3-chloro-4-fluorophenyl)methyl]-6,7-dihydroxy-N-methyl-1-oxo-3H-isoindole-4-sulfonamide.
What is the SMILES notation for 2-[(3-chloro-4-fluorophenyl)methyl]-6,7-dihydroxy-N-methyl-1-oxo-3H-isoindole-4-sulfonamide?
The canonical SMILES for 2-[(3-chloro-4-fluorophenyl)methyl]-6,7-dihydroxy-N-methyl-1-oxo-3H-isoindole-4-sulfonamide is CNS(=O)(=O)c1cc(O)c(O)c2c1CN(Cc1ccc(F)c(Cl)c1)C2=O.
What is the InChIKey of 2-[(3-chloro-4-fluorophenyl)methyl]-6,7-dihydroxy-N-methyl-1-oxo-3H-isoindole-4-sulfonamide?
The InChIKey is MHQLCRRZRKKSLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClFN2O5S/c1-19-26(24,25)13-5-12(21)15(22)14-9(13)7-20(16(14)23)6-8-2-3-11(18)10(17)4-8/h2-5,19,21-22H,6-7H2,1H3.
What are the key properties of 2-[(3-chloro-4-fluorophenyl)methyl]-6,7-dihydroxy-N-methyl-1-oxo-3H-isoindole-4-sulfonamide?
2-[(3-chloro-4-fluorophenyl)methyl]-6,7-dihydroxy-N-methyl-1-oxo-3H-isoindole-4-sulfonamide has a molecular weight of 400.82 g/mol, XLogP of 1.95, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chloro-4-fluorophenyl)methyl]-6,7-dihydroxy-N-methyl-1-oxo-3H-isoindole-4-sulfonamide is sourced from PubChem (CID 71239096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).