2-[[2-[(3-chloro-4-fluorophenyl)methyl]-6,7-dihydroxy-1-oxo-3H-isoindol-4-yl]sulfonylamino]acetic acid

C17H14ClFN2O7S — CID 71238934

IUPAC2-[[2-[(3-chloro-4-fluorophenyl)methyl]-6,7-dihydroxy-1-oxo-3H-isoindol-4-yl]sulfonylamino]acetic acid
SMILESO=C(O)CNS(=O)(=O)c1cc(O)c(O)c2c1CN(Cc1ccc(F)c(Cl)c1)C2=O
InChIInChI=1S/C17H14ClFN2O7S/c18-10-3-8(1-2-11(10)19)6-21-7-9-13(29(27,28)20-5-14(23)24)4-12(22)16(25)15(9)17(21)26/h1-4,20,22,25H,5-7H2,(H,23,24)
InChIKeyGQOOVRXTBCBZFS-UHFFFAOYSA-N
MW444.82 g/mol
LogP1.41
Rot. Bonds6

About 2-[[2-[(3-chloro-4-fluorophenyl)methyl]-6,7-dihydroxy-1-oxo-3H-isoindol-4-yl]sulfonylamino]acetic acid

2-[[2-[(3-chloro-4-fluorophenyl)methyl]-6,7-dihydroxy-1-oxo-3H-isoindol-4-yl]sulfonylamino]acetic acid (PubChem CID 71238934) has the molecular formula C17H14ClFN2O7S and a molecular weight of 444.82 g/mol. Its IUPAC name is 2-[[2-[(3-chloro-4-fluorophenyl)methyl]-6,7-dihydroxy-1-oxo-3H-isoindol-4-yl]sulfonylamino]acetic acid.

Molecular Properties

Compound Name2-[[2-[(3-chloro-4-fluorophenyl)methyl]-6,7-dihydroxy-1-oxo-3H-isoindol-4-yl]sulfonylamino]acetic acid
PubChem CID71238934
Molecular FormulaC17H14ClFN2O7S
Molecular Weight444.82 g/mol
Exact Mass444.02
IUPAC Name2-[[2-[(3-chloro-4-fluorophenyl)methyl]-6,7-dihydroxy-1-oxo-3H-isoindol-4-yl]sulfonylamino]acetic acid
SMILESO=C(O)CNS(=O)(=O)c1cc(O)c(O)c2c1CN(Cc1ccc(F)c(Cl)c1)C2=O
InChIInChI=1S/C17H14ClFN2O7S/c18-10-3-8(1-2-11(10)19)6-21-7-9-13(29(27,28)20-5-14(23)24)4-12(22)16(25)15(9)17(21)26/h1-4,20,22,25H,5-7H2,(H,23,24)
InChIKeyGQOOVRXTBCBZFS-UHFFFAOYSA-N
XLogP1.41
TPSA144.24 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.82
LogP ≤ 51.41
H-Bond Donors ≤ 54
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-[[2-[(3-chloro-4-fluorophenyl)methyl]-6,7-dihydroxy-1-oxo-3H-isoindol-4-yl]sulfonylamino]acetic acid?
The IUPAC name of 2-[[2-[(3-chloro-4-fluorophenyl)methyl]-6,7-dihydroxy-1-oxo-3H-isoindol-4-yl]sulfonylamino]acetic acid (CID 71238934) is 2-[[2-[(3-chloro-4-fluorophenyl)methyl]-6,7-dihydroxy-1-oxo-3H-isoindol-4-yl]sulfonylamino]acetic acid.
What is the SMILES notation for 2-[[2-[(3-chloro-4-fluorophenyl)methyl]-6,7-dihydroxy-1-oxo-3H-isoindol-4-yl]sulfonylamino]acetic acid?
The canonical SMILES for 2-[[2-[(3-chloro-4-fluorophenyl)methyl]-6,7-dihydroxy-1-oxo-3H-isoindol-4-yl]sulfonylamino]acetic acid is O=C(O)CNS(=O)(=O)c1cc(O)c(O)c2c1CN(Cc1ccc(F)c(Cl)c1)C2=O.
What is the InChIKey of 2-[[2-[(3-chloro-4-fluorophenyl)methyl]-6,7-dihydroxy-1-oxo-3H-isoindol-4-yl]sulfonylamino]acetic acid?
The InChIKey is GQOOVRXTBCBZFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClFN2O7S/c18-10-3-8(1-2-11(10)19)6-21-7-9-13(29(27,28)20-5-14(23)24)4-12(22)16(25)15(9)17(21)26/h1-4,20,22,25H,5-7H2,(H,23,24).
What are the key properties of 2-[[2-[(3-chloro-4-fluorophenyl)methyl]-6,7-dihydroxy-1-oxo-3H-isoindol-4-yl]sulfonylamino]acetic acid?
2-[[2-[(3-chloro-4-fluorophenyl)methyl]-6,7-dihydroxy-1-oxo-3H-isoindol-4-yl]sulfonylamino]acetic acid has a molecular weight of 444.82 g/mol, XLogP of 1.41, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(3-chloro-4-fluorophenyl)methyl]-6,7-dihydroxy-1-oxo-3H-isoindol-4-yl]sulfonylamino]acetic acid is sourced from PubChem (CID 71238934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).