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

C21H23ClFN3O6S — CID 71238950

IUPAC2-[(3-chloro-4-fluorophenyl)methyl]-6,7-dihydroxy-N-(2-morpholin-4-ylethyl)-1-oxo-3H-isoindole-4-sulfonamide
SMILESO=C1c2c(O)c(O)cc(S(=O)(=O)NCCN3CCOCC3)c2CN1Cc1ccc(F)c(Cl)c1
InChIInChI=1S/C21H23ClFN3O6S/c22-15-9-13(1-2-16(15)23)11-26-12-14-18(10-17(27)20(28)19(14)21(26)29)33(30,31)24-3-4-25-5-7-32-8-6-25/h1-2,9-10,24,27-28H,3-8,11-12H2
InChIKeyXHDGSNNJCMQRAI-UHFFFAOYSA-N
MW499.95 g/mol
LogP1.66
Rot. Bonds7

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

2-[(3-chloro-4-fluorophenyl)methyl]-6,7-dihydroxy-N-(2-morpholin-4-ylethyl)-1-oxo-3H-isoindole-4-sulfonamide (PubChem CID 71238950) has the molecular formula C21H23ClFN3O6S and a molecular weight of 499.95 g/mol. Its IUPAC name is 2-[(3-chloro-4-fluorophenyl)methyl]-6,7-dihydroxy-N-(2-morpholin-4-ylethyl)-1-oxo-3H-isoindole-4-sulfonamide.

Molecular Properties

Compound Name2-[(3-chloro-4-fluorophenyl)methyl]-6,7-dihydroxy-N-(2-morpholin-4-ylethyl)-1-oxo-3H-isoindole-4-sulfonamide
PubChem CID71238950
Molecular FormulaC21H23ClFN3O6S
Molecular Weight499.95 g/mol
Exact Mass499.10
IUPAC Name2-[(3-chloro-4-fluorophenyl)methyl]-6,7-dihydroxy-N-(2-morpholin-4-ylethyl)-1-oxo-3H-isoindole-4-sulfonamide
SMILESO=C1c2c(O)c(O)cc(S(=O)(=O)NCCN3CCOCC3)c2CN1Cc1ccc(F)c(Cl)c1
InChIInChI=1S/C21H23ClFN3O6S/c22-15-9-13(1-2-16(15)23)11-26-12-14-18(10-17(27)20(28)19(14)21(26)29)33(30,31)24-3-4-25-5-7-32-8-6-25/h1-2,9-10,24,27-28H,3-8,11-12H2
InChIKeyXHDGSNNJCMQRAI-UHFFFAOYSA-N
XLogP1.66
TPSA119.41 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.95
LogP ≤ 51.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-(2-morpholin-4-ylethyl)-1-oxo-3H-isoindole-4-sulfonamide?
The IUPAC name of 2-[(3-chloro-4-fluorophenyl)methyl]-6,7-dihydroxy-N-(2-morpholin-4-ylethyl)-1-oxo-3H-isoindole-4-sulfonamide (CID 71238950) is 2-[(3-chloro-4-fluorophenyl)methyl]-6,7-dihydroxy-N-(2-morpholin-4-ylethyl)-1-oxo-3H-isoindole-4-sulfonamide.
What is the SMILES notation for 2-[(3-chloro-4-fluorophenyl)methyl]-6,7-dihydroxy-N-(2-morpholin-4-ylethyl)-1-oxo-3H-isoindole-4-sulfonamide?
The canonical SMILES for 2-[(3-chloro-4-fluorophenyl)methyl]-6,7-dihydroxy-N-(2-morpholin-4-ylethyl)-1-oxo-3H-isoindole-4-sulfonamide is O=C1c2c(O)c(O)cc(S(=O)(=O)NCCN3CCOCC3)c2CN1Cc1ccc(F)c(Cl)c1.
What is the InChIKey of 2-[(3-chloro-4-fluorophenyl)methyl]-6,7-dihydroxy-N-(2-morpholin-4-ylethyl)-1-oxo-3H-isoindole-4-sulfonamide?
The InChIKey is XHDGSNNJCMQRAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClFN3O6S/c22-15-9-13(1-2-16(15)23)11-26-12-14-18(10-17(27)20(28)19(14)21(26)29)33(30,31)24-3-4-25-5-7-32-8-6-25/h1-2,9-10,24,27-28H,3-8,11-12H2.
What are the key properties of 2-[(3-chloro-4-fluorophenyl)methyl]-6,7-dihydroxy-N-(2-morpholin-4-ylethyl)-1-oxo-3H-isoindole-4-sulfonamide?
2-[(3-chloro-4-fluorophenyl)methyl]-6,7-dihydroxy-N-(2-morpholin-4-ylethyl)-1-oxo-3H-isoindole-4-sulfonamide has a molecular weight of 499.95 g/mol, XLogP of 1.66, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chloro-4-fluorophenyl)methyl]-6,7-dihydroxy-N-(2-morpholin-4-ylethyl)-1-oxo-3H-isoindole-4-sulfonamide is sourced from PubChem (CID 71238950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).