2-[(3,5-dichlorophenyl)sulfonyl-[6-(3-ethoxycarbonyl-1,2,4-oxadiazol-5-yl)naphthalen-2-yl]amino]acetic acid

C23H17Cl2N3O7S — CID 58496653

IUPAC2-[(3,5-dichlorophenyl)sulfonyl-[6-(3-ethoxycarbonyl-1,2,4-oxadiazol-5-yl)naphthalen-2-yl]amino]acetic acid
SMILESCCOC(=O)c1noc(-c2ccc3cc(N(CC(=O)O)S(=O)(=O)c4cc(Cl)cc(Cl)c4)ccc3c2)n1
InChIInChI=1S/C23H17Cl2N3O7S/c1-2-34-23(31)21-26-22(35-27-21)15-4-3-14-8-18(6-5-13(14)7-15)28(12-20(29)30)36(32,33)19-10-16(24)9-17(25)11-19/h3-11H,2,12H2,1H3,(H,29,30)
InChIKeyLMBSGHGQEYNEBN-UHFFFAOYSA-N
MW550.38 g/mol
LogP4.65
Rot. Bonds8

About 2-[(3,5-dichlorophenyl)sulfonyl-[6-(3-ethoxycarbonyl-1,2,4-oxadiazol-5-yl)naphthalen-2-yl]amino]acetic acid

2-[(3,5-dichlorophenyl)sulfonyl-[6-(3-ethoxycarbonyl-1,2,4-oxadiazol-5-yl)naphthalen-2-yl]amino]acetic acid (PubChem CID 58496653) has the molecular formula C23H17Cl2N3O7S and a molecular weight of 550.38 g/mol. Its IUPAC name is 2-[(3,5-dichlorophenyl)sulfonyl-[6-(3-ethoxycarbonyl-1,2,4-oxadiazol-5-yl)naphthalen-2-yl]amino]acetic acid.

Molecular Properties

Compound Name2-[(3,5-dichlorophenyl)sulfonyl-[6-(3-ethoxycarbonyl-1,2,4-oxadiazol-5-yl)naphthalen-2-yl]amino]acetic acid
PubChem CID58496653
Molecular FormulaC23H17Cl2N3O7S
Molecular Weight550.38 g/mol
Exact Mass549.02
IUPAC Name2-[(3,5-dichlorophenyl)sulfonyl-[6-(3-ethoxycarbonyl-1,2,4-oxadiazol-5-yl)naphthalen-2-yl]amino]acetic acid
SMILESCCOC(=O)c1noc(-c2ccc3cc(N(CC(=O)O)S(=O)(=O)c4cc(Cl)cc(Cl)c4)ccc3c2)n1
InChIInChI=1S/C23H17Cl2N3O7S/c1-2-34-23(31)21-26-22(35-27-21)15-4-3-14-8-18(6-5-13(14)7-15)28(12-20(29)30)36(32,33)19-10-16(24)9-17(25)11-19/h3-11H,2,12H2,1H3,(H,29,30)
InChIKeyLMBSGHGQEYNEBN-UHFFFAOYSA-N
XLogP4.65
TPSA139.90 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.38
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[(3,5-dichlorophenyl)sulfonyl-[6-(3-ethoxycarbonyl-1,2,4-oxadiazol-5-yl)naphthalen-2-yl]amino]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-dichlorophenyl)sulfonyl-[6-(3-ethoxycarbonyl-1,2,4-oxadiazol-5-yl)naphthalen-2-yl]amino]acetic acid?
The IUPAC name of 2-[(3,5-dichlorophenyl)sulfonyl-[6-(3-ethoxycarbonyl-1,2,4-oxadiazol-5-yl)naphthalen-2-yl]amino]acetic acid (CID 58496653) is 2-[(3,5-dichlorophenyl)sulfonyl-[6-(3-ethoxycarbonyl-1,2,4-oxadiazol-5-yl)naphthalen-2-yl]amino]acetic acid.
What is the SMILES notation for 2-[(3,5-dichlorophenyl)sulfonyl-[6-(3-ethoxycarbonyl-1,2,4-oxadiazol-5-yl)naphthalen-2-yl]amino]acetic acid?
The canonical SMILES for 2-[(3,5-dichlorophenyl)sulfonyl-[6-(3-ethoxycarbonyl-1,2,4-oxadiazol-5-yl)naphthalen-2-yl]amino]acetic acid is CCOC(=O)c1noc(-c2ccc3cc(N(CC(=O)O)S(=O)(=O)c4cc(Cl)cc(Cl)c4)ccc3c2)n1.
What is the InChIKey of 2-[(3,5-dichlorophenyl)sulfonyl-[6-(3-ethoxycarbonyl-1,2,4-oxadiazol-5-yl)naphthalen-2-yl]amino]acetic acid?
The InChIKey is LMBSGHGQEYNEBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17Cl2N3O7S/c1-2-34-23(31)21-26-22(35-27-21)15-4-3-14-8-18(6-5-13(14)7-15)28(12-20(29)30)36(32,33)19-10-16(24)9-17(25)11-19/h3-11H,2,12H2,1H3,(H,29,30).
What are the key properties of 2-[(3,5-dichlorophenyl)sulfonyl-[6-(3-ethoxycarbonyl-1,2,4-oxadiazol-5-yl)naphthalen-2-yl]amino]acetic acid?
2-[(3,5-dichlorophenyl)sulfonyl-[6-(3-ethoxycarbonyl-1,2,4-oxadiazol-5-yl)naphthalen-2-yl]amino]acetic acid has a molecular weight of 550.38 g/mol, XLogP of 4.65, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-dichlorophenyl)sulfonyl-[6-(3-ethoxycarbonyl-1,2,4-oxadiazol-5-yl)naphthalen-2-yl]amino]acetic acid is sourced from PubChem (CID 58496653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).