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

C19H18ClFN2O6S — CID 71238998

IUPAC2-[(3-chloro-4-fluorophenyl)methyl]-6,7-dihydroxy-4-morpholin-4-ylsulfonyl-3H-isoindol-1-one
SMILESO=C1c2c(O)c(O)cc(S(=O)(=O)N3CCOCC3)c2CN1Cc1ccc(F)c(Cl)c1
InChIInChI=1S/C19H18ClFN2O6S/c20-13-7-11(1-2-14(13)21)9-22-10-12-16(8-15(24)18(25)17(12)19(22)26)30(27,28)23-3-5-29-6-4-23/h1-2,7-8,24-25H,3-6,9-10H2
InChIKeyGCFSEFLAJAHPFA-UHFFFAOYSA-N
MW456.88 g/mol
LogP2.07
Rot. Bonds4

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

2-[(3-chloro-4-fluorophenyl)methyl]-6,7-dihydroxy-4-morpholin-4-ylsulfonyl-3H-isoindol-1-one (PubChem CID 71238998) has the molecular formula C19H18ClFN2O6S and a molecular weight of 456.88 g/mol. Its IUPAC name is 2-[(3-chloro-4-fluorophenyl)methyl]-6,7-dihydroxy-4-morpholin-4-ylsulfonyl-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[(3-chloro-4-fluorophenyl)methyl]-6,7-dihydroxy-4-morpholin-4-ylsulfonyl-3H-isoindol-1-one
PubChem CID71238998
Molecular FormulaC19H18ClFN2O6S
Molecular Weight456.88 g/mol
Exact Mass456.06
IUPAC Name2-[(3-chloro-4-fluorophenyl)methyl]-6,7-dihydroxy-4-morpholin-4-ylsulfonyl-3H-isoindol-1-one
SMILESO=C1c2c(O)c(O)cc(S(=O)(=O)N3CCOCC3)c2CN1Cc1ccc(F)c(Cl)c1
InChIInChI=1S/C19H18ClFN2O6S/c20-13-7-11(1-2-14(13)21)9-22-10-12-16(8-15(24)18(25)17(12)19(22)26)30(27,28)23-3-5-29-6-4-23/h1-2,7-8,24-25H,3-6,9-10H2
InChIKeyGCFSEFLAJAHPFA-UHFFFAOYSA-N
XLogP2.07
TPSA107.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.88
LogP ≤ 52.07
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-3H-isoindol-1-one?
The IUPAC name of 2-[(3-chloro-4-fluorophenyl)methyl]-6,7-dihydroxy-4-morpholin-4-ylsulfonyl-3H-isoindol-1-one (CID 71238998) is 2-[(3-chloro-4-fluorophenyl)methyl]-6,7-dihydroxy-4-morpholin-4-ylsulfonyl-3H-isoindol-1-one.
What is the SMILES notation for 2-[(3-chloro-4-fluorophenyl)methyl]-6,7-dihydroxy-4-morpholin-4-ylsulfonyl-3H-isoindol-1-one?
The canonical SMILES for 2-[(3-chloro-4-fluorophenyl)methyl]-6,7-dihydroxy-4-morpholin-4-ylsulfonyl-3H-isoindol-1-one is O=C1c2c(O)c(O)cc(S(=O)(=O)N3CCOCC3)c2CN1Cc1ccc(F)c(Cl)c1.
What is the InChIKey of 2-[(3-chloro-4-fluorophenyl)methyl]-6,7-dihydroxy-4-morpholin-4-ylsulfonyl-3H-isoindol-1-one?
The InChIKey is GCFSEFLAJAHPFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClFN2O6S/c20-13-7-11(1-2-14(13)21)9-22-10-12-16(8-15(24)18(25)17(12)19(22)26)30(27,28)23-3-5-29-6-4-23/h1-2,7-8,24-25H,3-6,9-10H2.
What are the key properties of 2-[(3-chloro-4-fluorophenyl)methyl]-6,7-dihydroxy-4-morpholin-4-ylsulfonyl-3H-isoindol-1-one?
2-[(3-chloro-4-fluorophenyl)methyl]-6,7-dihydroxy-4-morpholin-4-ylsulfonyl-3H-isoindol-1-one has a molecular weight of 456.88 g/mol, XLogP of 2.07, 4 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-3H-isoindol-1-one is sourced from PubChem (CID 71238998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).