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

C21H15Cl2N3O5S — CID 58496736

IUPAC2-[(3,5-dichlorophenyl)sulfonyl-[5-(5-methyl-1,2,4-oxadiazol-3-yl)naphthalen-1-yl]amino]acetic acid
SMILESCc1nc(-c2cccc3c(N(CC(=O)O)S(=O)(=O)c4cc(Cl)cc(Cl)c4)cccc23)no1
InChIInChI=1S/C21H15Cl2N3O5S/c1-12-24-21(25-31-12)18-6-2-5-17-16(18)4-3-7-19(17)26(11-20(27)28)32(29,30)15-9-13(22)8-14(23)10-15/h2-10H,11H2,1H3,(H,27,28)
InChIKeyLLGSIJAVFAKPHL-UHFFFAOYSA-N
MW492.34 g/mol
LogP4.78
Rot. Bonds6

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

2-[(3,5-dichlorophenyl)sulfonyl-[5-(5-methyl-1,2,4-oxadiazol-3-yl)naphthalen-1-yl]amino]acetic acid (PubChem CID 58496736) has the molecular formula C21H15Cl2N3O5S and a molecular weight of 492.34 g/mol. Its IUPAC name is 2-[(3,5-dichlorophenyl)sulfonyl-[5-(5-methyl-1,2,4-oxadiazol-3-yl)naphthalen-1-yl]amino]acetic acid.

Molecular Properties

Compound Name2-[(3,5-dichlorophenyl)sulfonyl-[5-(5-methyl-1,2,4-oxadiazol-3-yl)naphthalen-1-yl]amino]acetic acid
PubChem CID58496736
Molecular FormulaC21H15Cl2N3O5S
Molecular Weight492.34 g/mol
Exact Mass491.01
IUPAC Name2-[(3,5-dichlorophenyl)sulfonyl-[5-(5-methyl-1,2,4-oxadiazol-3-yl)naphthalen-1-yl]amino]acetic acid
SMILESCc1nc(-c2cccc3c(N(CC(=O)O)S(=O)(=O)c4cc(Cl)cc(Cl)c4)cccc23)no1
InChIInChI=1S/C21H15Cl2N3O5S/c1-12-24-21(25-31-12)18-6-2-5-17-16(18)4-3-7-19(17)26(11-20(27)28)32(29,30)15-9-13(22)8-14(23)10-15/h2-10H,11H2,1H3,(H,27,28)
InChIKeyLLGSIJAVFAKPHL-UHFFFAOYSA-N
XLogP4.78
TPSA113.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.34
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-dichlorophenyl)sulfonyl-[5-(5-methyl-1,2,4-oxadiazol-3-yl)naphthalen-1-yl]amino]acetic acid?
The IUPAC name of 2-[(3,5-dichlorophenyl)sulfonyl-[5-(5-methyl-1,2,4-oxadiazol-3-yl)naphthalen-1-yl]amino]acetic acid (CID 58496736) is 2-[(3,5-dichlorophenyl)sulfonyl-[5-(5-methyl-1,2,4-oxadiazol-3-yl)naphthalen-1-yl]amino]acetic acid.
What is the SMILES notation for 2-[(3,5-dichlorophenyl)sulfonyl-[5-(5-methyl-1,2,4-oxadiazol-3-yl)naphthalen-1-yl]amino]acetic acid?
The canonical SMILES for 2-[(3,5-dichlorophenyl)sulfonyl-[5-(5-methyl-1,2,4-oxadiazol-3-yl)naphthalen-1-yl]amino]acetic acid is Cc1nc(-c2cccc3c(N(CC(=O)O)S(=O)(=O)c4cc(Cl)cc(Cl)c4)cccc23)no1.
What is the InChIKey of 2-[(3,5-dichlorophenyl)sulfonyl-[5-(5-methyl-1,2,4-oxadiazol-3-yl)naphthalen-1-yl]amino]acetic acid?
The InChIKey is LLGSIJAVFAKPHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15Cl2N3O5S/c1-12-24-21(25-31-12)18-6-2-5-17-16(18)4-3-7-19(17)26(11-20(27)28)32(29,30)15-9-13(22)8-14(23)10-15/h2-10H,11H2,1H3,(H,27,28).
What are the key properties of 2-[(3,5-dichlorophenyl)sulfonyl-[5-(5-methyl-1,2,4-oxadiazol-3-yl)naphthalen-1-yl]amino]acetic acid?
2-[(3,5-dichlorophenyl)sulfonyl-[5-(5-methyl-1,2,4-oxadiazol-3-yl)naphthalen-1-yl]amino]acetic acid has a molecular weight of 492.34 g/mol, XLogP of 4.78, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-dichlorophenyl)sulfonyl-[5-(5-methyl-1,2,4-oxadiazol-3-yl)naphthalen-1-yl]amino]acetic acid is sourced from PubChem (CID 58496736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).