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

C19H20ClFN2O5S — CID 71238964

IUPAC2-[(3-chloro-4-fluorophenyl)methyl]-N,N-diethyl-6,7-dihydroxy-1-oxo-3H-isoindole-4-sulfonamide
SMILESCCN(CC)S(=O)(=O)c1cc(O)c(O)c2c1CN(Cc1ccc(F)c(Cl)c1)C2=O
InChIInChI=1S/C19H20ClFN2O5S/c1-3-23(4-2)29(27,28)16-8-15(24)18(25)17-12(16)10-22(19(17)26)9-11-5-6-14(21)13(20)7-11/h5-8,24-25H,3-4,9-10H2,1-2H3
InChIKeyAOCYVMBAYNHOAD-UHFFFAOYSA-N
MW442.90 g/mol
LogP3.08
Rot. Bonds6

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

2-[(3-chloro-4-fluorophenyl)methyl]-N,N-diethyl-6,7-dihydroxy-1-oxo-3H-isoindole-4-sulfonamide (PubChem CID 71238964) has the molecular formula C19H20ClFN2O5S and a molecular weight of 442.90 g/mol. Its IUPAC name is 2-[(3-chloro-4-fluorophenyl)methyl]-N,N-diethyl-6,7-dihydroxy-1-oxo-3H-isoindole-4-sulfonamide.

Molecular Properties

Compound Name2-[(3-chloro-4-fluorophenyl)methyl]-N,N-diethyl-6,7-dihydroxy-1-oxo-3H-isoindole-4-sulfonamide
PubChem CID71238964
Molecular FormulaC19H20ClFN2O5S
Molecular Weight442.90 g/mol
Exact Mass442.08
IUPAC Name2-[(3-chloro-4-fluorophenyl)methyl]-N,N-diethyl-6,7-dihydroxy-1-oxo-3H-isoindole-4-sulfonamide
SMILESCCN(CC)S(=O)(=O)c1cc(O)c(O)c2c1CN(Cc1ccc(F)c(Cl)c1)C2=O
InChIInChI=1S/C19H20ClFN2O5S/c1-3-23(4-2)29(27,28)16-8-15(24)18(25)17-12(16)10-22(19(17)26)9-11-5-6-14(21)13(20)7-11/h5-8,24-25H,3-4,9-10H2,1-2H3
InChIKeyAOCYVMBAYNHOAD-UHFFFAOYSA-N
XLogP3.08
TPSA98.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.90
LogP ≤ 53.08
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]-N,N-diethyl-6,7-dihydroxy-1-oxo-3H-isoindole-4-sulfonamide?
The IUPAC name of 2-[(3-chloro-4-fluorophenyl)methyl]-N,N-diethyl-6,7-dihydroxy-1-oxo-3H-isoindole-4-sulfonamide (CID 71238964) is 2-[(3-chloro-4-fluorophenyl)methyl]-N,N-diethyl-6,7-dihydroxy-1-oxo-3H-isoindole-4-sulfonamide.
What is the SMILES notation for 2-[(3-chloro-4-fluorophenyl)methyl]-N,N-diethyl-6,7-dihydroxy-1-oxo-3H-isoindole-4-sulfonamide?
The canonical SMILES for 2-[(3-chloro-4-fluorophenyl)methyl]-N,N-diethyl-6,7-dihydroxy-1-oxo-3H-isoindole-4-sulfonamide is CCN(CC)S(=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]-N,N-diethyl-6,7-dihydroxy-1-oxo-3H-isoindole-4-sulfonamide?
The InChIKey is AOCYVMBAYNHOAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClFN2O5S/c1-3-23(4-2)29(27,28)16-8-15(24)18(25)17-12(16)10-22(19(17)26)9-11-5-6-14(21)13(20)7-11/h5-8,24-25H,3-4,9-10H2,1-2H3.
What are the key properties of 2-[(3-chloro-4-fluorophenyl)methyl]-N,N-diethyl-6,7-dihydroxy-1-oxo-3H-isoindole-4-sulfonamide?
2-[(3-chloro-4-fluorophenyl)methyl]-N,N-diethyl-6,7-dihydroxy-1-oxo-3H-isoindole-4-sulfonamide has a molecular weight of 442.90 g/mol, XLogP of 3.08, 6 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]-N,N-diethyl-6,7-dihydroxy-1-oxo-3H-isoindole-4-sulfonamide is sourced from PubChem (CID 71238964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).