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

C23H20ClFN2O5S — CID 71495836

IUPAC2-[(3-chloro-4-fluorophenyl)methyl]-6,7-dihydroxy-N,N-dimethyl-1-oxo-5-phenyl-3H-isoindole-4-sulfonamide
SMILESCN(C)S(=O)(=O)c1c2c(c(O)c(O)c1-c1ccccc1)C(=O)N(Cc1ccc(F)c(Cl)c1)C2
InChIInChI=1S/C23H20ClFN2O5S/c1-26(2)33(31,32)22-15-12-27(11-13-8-9-17(25)16(24)10-13)23(30)19(15)21(29)20(28)18(22)14-6-4-3-5-7-14/h3-10,28-29H,11-12H2,1-2H3
InChIKeyKMQLIYQRSSUEFV-UHFFFAOYSA-N
MW490.94 g/mol
LogP3.96
Rot. Bonds5

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

2-[(3-chloro-4-fluorophenyl)methyl]-6,7-dihydroxy-N,N-dimethyl-1-oxo-5-phenyl-3H-isoindole-4-sulfonamide (PubChem CID 71495836) has the molecular formula C23H20ClFN2O5S and a molecular weight of 490.94 g/mol. Its IUPAC name is 2-[(3-chloro-4-fluorophenyl)methyl]-6,7-dihydroxy-N,N-dimethyl-1-oxo-5-phenyl-3H-isoindole-4-sulfonamide.

Molecular Properties

Compound Name2-[(3-chloro-4-fluorophenyl)methyl]-6,7-dihydroxy-N,N-dimethyl-1-oxo-5-phenyl-3H-isoindole-4-sulfonamide
PubChem CID71495836
Molecular FormulaC23H20ClFN2O5S
Molecular Weight490.94 g/mol
Exact Mass490.08
IUPAC Name2-[(3-chloro-4-fluorophenyl)methyl]-6,7-dihydroxy-N,N-dimethyl-1-oxo-5-phenyl-3H-isoindole-4-sulfonamide
SMILESCN(C)S(=O)(=O)c1c2c(c(O)c(O)c1-c1ccccc1)C(=O)N(Cc1ccc(F)c(Cl)c1)C2
InChIInChI=1S/C23H20ClFN2O5S/c1-26(2)33(31,32)22-15-12-27(11-13-8-9-17(25)16(24)10-13)23(30)19(15)21(29)20(28)18(22)14-6-4-3-5-7-14/h3-10,28-29H,11-12H2,1-2H3
InChIKeyKMQLIYQRSSUEFV-UHFFFAOYSA-N
XLogP3.96
TPSA98.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.94
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloro-4-fluorophenyl)methyl]-6,7-dihydroxy-N,N-dimethyl-1-oxo-5-phenyl-3H-isoindole-4-sulfonamide?
The IUPAC name of 2-[(3-chloro-4-fluorophenyl)methyl]-6,7-dihydroxy-N,N-dimethyl-1-oxo-5-phenyl-3H-isoindole-4-sulfonamide (CID 71495836) is 2-[(3-chloro-4-fluorophenyl)methyl]-6,7-dihydroxy-N,N-dimethyl-1-oxo-5-phenyl-3H-isoindole-4-sulfonamide.
What is the SMILES notation for 2-[(3-chloro-4-fluorophenyl)methyl]-6,7-dihydroxy-N,N-dimethyl-1-oxo-5-phenyl-3H-isoindole-4-sulfonamide?
The canonical SMILES for 2-[(3-chloro-4-fluorophenyl)methyl]-6,7-dihydroxy-N,N-dimethyl-1-oxo-5-phenyl-3H-isoindole-4-sulfonamide is CN(C)S(=O)(=O)c1c2c(c(O)c(O)c1-c1ccccc1)C(=O)N(Cc1ccc(F)c(Cl)c1)C2.
What is the InChIKey of 2-[(3-chloro-4-fluorophenyl)methyl]-6,7-dihydroxy-N,N-dimethyl-1-oxo-5-phenyl-3H-isoindole-4-sulfonamide?
The InChIKey is KMQLIYQRSSUEFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClFN2O5S/c1-26(2)33(31,32)22-15-12-27(11-13-8-9-17(25)16(24)10-13)23(30)19(15)21(29)20(28)18(22)14-6-4-3-5-7-14/h3-10,28-29H,11-12H2,1-2H3.
What are the key properties of 2-[(3-chloro-4-fluorophenyl)methyl]-6,7-dihydroxy-N,N-dimethyl-1-oxo-5-phenyl-3H-isoindole-4-sulfonamide?
2-[(3-chloro-4-fluorophenyl)methyl]-6,7-dihydroxy-N,N-dimethyl-1-oxo-5-phenyl-3H-isoindole-4-sulfonamide has a molecular weight of 490.94 g/mol, XLogP of 3.96, 5 rotatable bonds, 2 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,N-dimethyl-1-oxo-5-phenyl-3H-isoindole-4-sulfonamide is sourced from PubChem (CID 71495836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).