2-[(3-chloro-4-fluorophenyl)methyl]-6,7-dihydroxy-4-morpholin-4-ylsulfonyl-5-propan-2-yl-3H-isoindol-1-one

C22H24ClFN2O6S — CID 71239088

IUPAC2-[(3-chloro-4-fluorophenyl)methyl]-6,7-dihydroxy-4-morpholin-4-ylsulfonyl-5-propan-2-yl-3H-isoindol-1-one
SMILESCC(C)c1c(O)c(O)c2c(c1S(=O)(=O)N1CCOCC1)CN(Cc1ccc(F)c(Cl)c1)C2=O
InChIInChI=1S/C22H24ClFN2O6S/c1-12(2)17-19(27)20(28)18-14(21(17)33(30,31)26-5-7-32-8-6-26)11-25(22(18)29)10-13-3-4-16(24)15(23)9-13/h3-4,9,12,27-28H,5-8,10-11H2,1-2H3
InChIKeyCJLPTYOWTWCTPJ-UHFFFAOYSA-N
MW498.96 g/mol
LogP3.19
Rot. Bonds5

About 2-[(3-chloro-4-fluorophenyl)methyl]-6,7-dihydroxy-4-morpholin-4-ylsulfonyl-5-propan-2-yl-3H-isoindol-1-one

2-[(3-chloro-4-fluorophenyl)methyl]-6,7-dihydroxy-4-morpholin-4-ylsulfonyl-5-propan-2-yl-3H-isoindol-1-one (PubChem CID 71239088) has the molecular formula C22H24ClFN2O6S and a molecular weight of 498.96 g/mol. Its IUPAC name is 2-[(3-chloro-4-fluorophenyl)methyl]-6,7-dihydroxy-4-morpholin-4-ylsulfonyl-5-propan-2-yl-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[(3-chloro-4-fluorophenyl)methyl]-6,7-dihydroxy-4-morpholin-4-ylsulfonyl-5-propan-2-yl-3H-isoindol-1-one
PubChem CID71239088
Molecular FormulaC22H24ClFN2O6S
Molecular Weight498.96 g/mol
Exact Mass498.10
IUPAC Name2-[(3-chloro-4-fluorophenyl)methyl]-6,7-dihydroxy-4-morpholin-4-ylsulfonyl-5-propan-2-yl-3H-isoindol-1-one
SMILESCC(C)c1c(O)c(O)c2c(c1S(=O)(=O)N1CCOCC1)CN(Cc1ccc(F)c(Cl)c1)C2=O
InChIInChI=1S/C22H24ClFN2O6S/c1-12(2)17-19(27)20(28)18-14(21(17)33(30,31)26-5-7-32-8-6-26)11-25(22(18)29)10-13-3-4-16(24)15(23)9-13/h3-4,9,12,27-28H,5-8,10-11H2,1-2H3
InChIKeyCJLPTYOWTWCTPJ-UHFFFAOYSA-N
XLogP3.19
TPSA107.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.96
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-4-morpholin-4-ylsulfonyl-5-propan-2-yl-3H-isoindol-1-one?
The IUPAC name of 2-[(3-chloro-4-fluorophenyl)methyl]-6,7-dihydroxy-4-morpholin-4-ylsulfonyl-5-propan-2-yl-3H-isoindol-1-one (CID 71239088) is 2-[(3-chloro-4-fluorophenyl)methyl]-6,7-dihydroxy-4-morpholin-4-ylsulfonyl-5-propan-2-yl-3H-isoindol-1-one.
What is the SMILES notation for 2-[(3-chloro-4-fluorophenyl)methyl]-6,7-dihydroxy-4-morpholin-4-ylsulfonyl-5-propan-2-yl-3H-isoindol-1-one?
The canonical SMILES for 2-[(3-chloro-4-fluorophenyl)methyl]-6,7-dihydroxy-4-morpholin-4-ylsulfonyl-5-propan-2-yl-3H-isoindol-1-one is CC(C)c1c(O)c(O)c2c(c1S(=O)(=O)N1CCOCC1)CN(Cc1ccc(F)c(Cl)c1)C2=O.
What is the InChIKey of 2-[(3-chloro-4-fluorophenyl)methyl]-6,7-dihydroxy-4-morpholin-4-ylsulfonyl-5-propan-2-yl-3H-isoindol-1-one?
The InChIKey is CJLPTYOWTWCTPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClFN2O6S/c1-12(2)17-19(27)20(28)18-14(21(17)33(30,31)26-5-7-32-8-6-26)11-25(22(18)29)10-13-3-4-16(24)15(23)9-13/h3-4,9,12,27-28H,5-8,10-11H2,1-2H3.
What are the key properties of 2-[(3-chloro-4-fluorophenyl)methyl]-6,7-dihydroxy-4-morpholin-4-ylsulfonyl-5-propan-2-yl-3H-isoindol-1-one?
2-[(3-chloro-4-fluorophenyl)methyl]-6,7-dihydroxy-4-morpholin-4-ylsulfonyl-5-propan-2-yl-3H-isoindol-1-one has a molecular weight of 498.96 g/mol, XLogP of 3.19, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chloro-4-fluorophenyl)methyl]-6,7-dihydroxy-4-morpholin-4-ylsulfonyl-5-propan-2-yl-3H-isoindol-1-one is sourced from PubChem (CID 71239088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).