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

C20H20ClFN2O7S — CID 71531203

IUPAC2-[[2-[(3-chloro-4-fluorophenyl)methyl]-6,7-dimethoxy-1-oxo-3H-isoindol-4-yl]sulfonyl-methylamino]acetic acid
SMILESCOc1cc(S(=O)(=O)N(C)CC(=O)O)c2c(c1OC)C(=O)N(Cc1ccc(F)c(Cl)c1)C2
InChIInChI=1S/C20H20ClFN2O7S/c1-23(10-17(25)26)32(28,29)16-7-15(30-2)19(31-3)18-12(16)9-24(20(18)27)8-11-4-5-14(22)13(21)6-11/h4-7H,8-10H2,1-3H3,(H,25,26)
InChIKeyNAQVRTCHJIASOX-UHFFFAOYSA-N
MW486.91 g/mol
LogP2.36
Rot. Bonds8

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

2-[[2-[(3-chloro-4-fluorophenyl)methyl]-6,7-dimethoxy-1-oxo-3H-isoindol-4-yl]sulfonyl-methylamino]acetic acid (PubChem CID 71531203) has the molecular formula C20H20ClFN2O7S and a molecular weight of 486.91 g/mol. Its IUPAC name is 2-[[2-[(3-chloro-4-fluorophenyl)methyl]-6,7-dimethoxy-1-oxo-3H-isoindol-4-yl]sulfonyl-methylamino]acetic acid.

Molecular Properties

Compound Name2-[[2-[(3-chloro-4-fluorophenyl)methyl]-6,7-dimethoxy-1-oxo-3H-isoindol-4-yl]sulfonyl-methylamino]acetic acid
PubChem CID71531203
Molecular FormulaC20H20ClFN2O7S
Molecular Weight486.91 g/mol
Exact Mass486.07
IUPAC Name2-[[2-[(3-chloro-4-fluorophenyl)methyl]-6,7-dimethoxy-1-oxo-3H-isoindol-4-yl]sulfonyl-methylamino]acetic acid
SMILESCOc1cc(S(=O)(=O)N(C)CC(=O)O)c2c(c1OC)C(=O)N(Cc1ccc(F)c(Cl)c1)C2
InChIInChI=1S/C20H20ClFN2O7S/c1-23(10-17(25)26)32(28,29)16-7-15(30-2)19(31-3)18-12(16)9-24(20(18)27)8-11-4-5-14(22)13(21)6-11/h4-7H,8-10H2,1-3H3,(H,25,26)
InChIKeyNAQVRTCHJIASOX-UHFFFAOYSA-N
XLogP2.36
TPSA113.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.91
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

CID 71238934
CID 71238934
CID 71238949
CID 71238949
CID 71238950
CID 71238950
CID 71238964
CID 71238964
CID 71238980
CID 71238980
CID 71238998
CID 71238998
CID 71239096
CID 71239096
CID 71239131
CID 71239131
CID 71239175
CID 71239175
CID 71239269
CID 71239269
CID 66553092
CID 66553092
CID 71239129
CID 71239129

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(3-chloro-4-fluorophenyl)methyl]-6,7-dimethoxy-1-oxo-3H-isoindol-4-yl]sulfonyl-methylamino]acetic acid?
The IUPAC name of 2-[[2-[(3-chloro-4-fluorophenyl)methyl]-6,7-dimethoxy-1-oxo-3H-isoindol-4-yl]sulfonyl-methylamino]acetic acid (CID 71531203) is 2-[[2-[(3-chloro-4-fluorophenyl)methyl]-6,7-dimethoxy-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-dimethoxy-1-oxo-3H-isoindol-4-yl]sulfonyl-methylamino]acetic acid?
The canonical SMILES for 2-[[2-[(3-chloro-4-fluorophenyl)methyl]-6,7-dimethoxy-1-oxo-3H-isoindol-4-yl]sulfonyl-methylamino]acetic acid is COc1cc(S(=O)(=O)N(C)CC(=O)O)c2c(c1OC)C(=O)N(Cc1ccc(F)c(Cl)c1)C2.
What is the InChIKey of 2-[[2-[(3-chloro-4-fluorophenyl)methyl]-6,7-dimethoxy-1-oxo-3H-isoindol-4-yl]sulfonyl-methylamino]acetic acid?
The InChIKey is NAQVRTCHJIASOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClFN2O7S/c1-23(10-17(25)26)32(28,29)16-7-15(30-2)19(31-3)18-12(16)9-24(20(18)27)8-11-4-5-14(22)13(21)6-11/h4-7H,8-10H2,1-3H3,(H,25,26).
What are the key properties of 2-[[2-[(3-chloro-4-fluorophenyl)methyl]-6,7-dimethoxy-1-oxo-3H-isoindol-4-yl]sulfonyl-methylamino]acetic acid?
2-[[2-[(3-chloro-4-fluorophenyl)methyl]-6,7-dimethoxy-1-oxo-3H-isoindol-4-yl]sulfonyl-methylamino]acetic acid has a molecular weight of 486.91 g/mol, XLogP of 2.36, 8 rotatable bonds, 1 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-dimethoxy-1-oxo-3H-isoindol-4-yl]sulfonyl-methylamino]acetic acid is sourced from PubChem (CID 71531203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).