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

C18H16ClFN2O7S — CID 71238980

IUPAC2-[[2-[(3-chloro-4-fluorophenyl)methyl]-6,7-dihydroxy-1-oxo-3H-isoindol-4-yl]sulfonyl-methylamino]acetic acid
SMILESCN(CC(=O)O)S(=O)(=O)c1cc(O)c(O)c2c1CN(Cc1ccc(F)c(Cl)c1)C2=O
InChIInChI=1S/C18H16ClFN2O7S/c1-21(8-15(24)25)30(28,29)14-5-13(23)17(26)16-10(14)7-22(18(16)27)6-9-2-3-12(20)11(19)4-9/h2-5,23,26H,6-8H2,1H3,(H,24,25)
InChIKeyVVGAXOIZSFIIOR-UHFFFAOYSA-N
MW458.85 g/mol
LogP1.75
Rot. Bonds6

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

2-[[2-[(3-chloro-4-fluorophenyl)methyl]-6,7-dihydroxy-1-oxo-3H-isoindol-4-yl]sulfonyl-methylamino]acetic acid (PubChem CID 71238980) has the molecular formula C18H16ClFN2O7S and a molecular weight of 458.85 g/mol. Its IUPAC name is 2-[[2-[(3-chloro-4-fluorophenyl)methyl]-6,7-dihydroxy-1-oxo-3H-isoindol-4-yl]sulfonyl-methylamino]acetic acid.

Molecular Properties

Compound Name2-[[2-[(3-chloro-4-fluorophenyl)methyl]-6,7-dihydroxy-1-oxo-3H-isoindol-4-yl]sulfonyl-methylamino]acetic acid
PubChem CID71238980
Molecular FormulaC18H16ClFN2O7S
Molecular Weight458.85 g/mol
Exact Mass458.04
IUPAC Name2-[[2-[(3-chloro-4-fluorophenyl)methyl]-6,7-dihydroxy-1-oxo-3H-isoindol-4-yl]sulfonyl-methylamino]acetic acid
SMILESCN(CC(=O)O)S(=O)(=O)c1cc(O)c(O)c2c1CN(Cc1ccc(F)c(Cl)c1)C2=O
InChIInChI=1S/C18H16ClFN2O7S/c1-21(8-15(24)25)30(28,29)14-5-13(23)17(26)16-10(14)7-22(18(16)27)6-9-2-3-12(20)11(19)4-9/h2-5,23,26H,6-8H2,1H3,(H,24,25)
InChIKeyVVGAXOIZSFIIOR-UHFFFAOYSA-N
XLogP1.75
TPSA135.45 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.85
LogP ≤ 51.75
H-Bond Donors ≤ 53
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]sulfonyl-methylamino]acetic acid?
The IUPAC name of 2-[[2-[(3-chloro-4-fluorophenyl)methyl]-6,7-dihydroxy-1-oxo-3H-isoindol-4-yl]sulfonyl-methylamino]acetic acid (CID 71238980) is 2-[[2-[(3-chloro-4-fluorophenyl)methyl]-6,7-dihydroxy-1-oxo-3H-isoindol-4-yl]sulfonyl-methylamino]acetic acid.
What is the SMILES notation for 2-[[2-[(3-chloro-4-fluorophenyl)methyl]-6,7-dihydroxy-1-oxo-3H-isoindol-4-yl]sulfonyl-methylamino]acetic acid?
The canonical SMILES for 2-[[2-[(3-chloro-4-fluorophenyl)methyl]-6,7-dihydroxy-1-oxo-3H-isoindol-4-yl]sulfonyl-methylamino]acetic acid is CN(CC(=O)O)S(=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]sulfonyl-methylamino]acetic acid?
The InChIKey is VVGAXOIZSFIIOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClFN2O7S/c1-21(8-15(24)25)30(28,29)14-5-13(23)17(26)16-10(14)7-22(18(16)27)6-9-2-3-12(20)11(19)4-9/h2-5,23,26H,6-8H2,1H3,(H,24,25).
What are the key properties of 2-[[2-[(3-chloro-4-fluorophenyl)methyl]-6,7-dihydroxy-1-oxo-3H-isoindol-4-yl]sulfonyl-methylamino]acetic acid?
2-[[2-[(3-chloro-4-fluorophenyl)methyl]-6,7-dihydroxy-1-oxo-3H-isoindol-4-yl]sulfonyl-methylamino]acetic acid has a molecular weight of 458.85 g/mol, XLogP of 1.75, 6 rotatable bonds, 3 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]sulfonyl-methylamino]acetic acid is sourced from PubChem (CID 71238980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).