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

C26H17Cl2N3O5S — CID 58496701

IUPAC2-[(3,5-dichlorophenyl)sulfonyl-[5-(5-phenyl-1,2,4-oxadiazol-3-yl)naphthalen-2-yl]amino]acetic acid
SMILESO=C(O)CN(c1ccc2c(-c3noc(-c4ccccc4)n3)cccc2c1)S(=O)(=O)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C26H17Cl2N3O5S/c27-18-12-19(28)14-21(13-18)37(34,35)31(15-24(32)33)20-9-10-22-17(11-20)7-4-8-23(22)25-29-26(36-30-25)16-5-2-1-3-6-16/h1-14H,15H2,(H,32,33)
InChIKeyUGTBUDLNKQKQAZ-UHFFFAOYSA-N
MW554.41 g/mol
LogP6.14
Rot. Bonds7

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

2-[(3,5-dichlorophenyl)sulfonyl-[5-(5-phenyl-1,2,4-oxadiazol-3-yl)naphthalen-2-yl]amino]acetic acid (PubChem CID 58496701) has the molecular formula C26H17Cl2N3O5S and a molecular weight of 554.41 g/mol. Its IUPAC name is 2-[(3,5-dichlorophenyl)sulfonyl-[5-(5-phenyl-1,2,4-oxadiazol-3-yl)naphthalen-2-yl]amino]acetic acid.

Molecular Properties

Compound Name2-[(3,5-dichlorophenyl)sulfonyl-[5-(5-phenyl-1,2,4-oxadiazol-3-yl)naphthalen-2-yl]amino]acetic acid
PubChem CID58496701
Molecular FormulaC26H17Cl2N3O5S
Molecular Weight554.41 g/mol
Exact Mass553.03
IUPAC Name2-[(3,5-dichlorophenyl)sulfonyl-[5-(5-phenyl-1,2,4-oxadiazol-3-yl)naphthalen-2-yl]amino]acetic acid
SMILESO=C(O)CN(c1ccc2c(-c3noc(-c4ccccc4)n3)cccc2c1)S(=O)(=O)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C26H17Cl2N3O5S/c27-18-12-19(28)14-21(13-18)37(34,35)31(15-24(32)33)20-9-10-22-17(11-20)7-4-8-23(22)25-29-26(36-30-25)16-5-2-1-3-6-16/h1-14H,15H2,(H,32,33)
InChIKeyUGTBUDLNKQKQAZ-UHFFFAOYSA-N
XLogP6.14
TPSA113.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.41
LogP ≤ 56.14
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-phenyl-1,2,4-oxadiazol-3-yl)naphthalen-2-yl]amino]acetic acid?
The IUPAC name of 2-[(3,5-dichlorophenyl)sulfonyl-[5-(5-phenyl-1,2,4-oxadiazol-3-yl)naphthalen-2-yl]amino]acetic acid (CID 58496701) is 2-[(3,5-dichlorophenyl)sulfonyl-[5-(5-phenyl-1,2,4-oxadiazol-3-yl)naphthalen-2-yl]amino]acetic acid.
What is the SMILES notation for 2-[(3,5-dichlorophenyl)sulfonyl-[5-(5-phenyl-1,2,4-oxadiazol-3-yl)naphthalen-2-yl]amino]acetic acid?
The canonical SMILES for 2-[(3,5-dichlorophenyl)sulfonyl-[5-(5-phenyl-1,2,4-oxadiazol-3-yl)naphthalen-2-yl]amino]acetic acid is O=C(O)CN(c1ccc2c(-c3noc(-c4ccccc4)n3)cccc2c1)S(=O)(=O)c1cc(Cl)cc(Cl)c1.
What is the InChIKey of 2-[(3,5-dichlorophenyl)sulfonyl-[5-(5-phenyl-1,2,4-oxadiazol-3-yl)naphthalen-2-yl]amino]acetic acid?
The InChIKey is UGTBUDLNKQKQAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17Cl2N3O5S/c27-18-12-19(28)14-21(13-18)37(34,35)31(15-24(32)33)20-9-10-22-17(11-20)7-4-8-23(22)25-29-26(36-30-25)16-5-2-1-3-6-16/h1-14H,15H2,(H,32,33).
What are the key properties of 2-[(3,5-dichlorophenyl)sulfonyl-[5-(5-phenyl-1,2,4-oxadiazol-3-yl)naphthalen-2-yl]amino]acetic acid?
2-[(3,5-dichlorophenyl)sulfonyl-[5-(5-phenyl-1,2,4-oxadiazol-3-yl)naphthalen-2-yl]amino]acetic acid has a molecular weight of 554.41 g/mol, XLogP of 6.14, 7 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-phenyl-1,2,4-oxadiazol-3-yl)naphthalen-2-yl]amino]acetic acid is sourced from PubChem (CID 58496701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).