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

C27H19Cl2N3O6S — CID 58496704

IUPAC2-[(3,5-dichlorophenyl)sulfonyl-[6-[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]naphthalen-2-yl]amino]acetic acid
SMILESO=C(O)CN(c1ccc2cc(-c3nc(COc4ccccc4)no3)ccc2c1)S(=O)(=O)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C27H19Cl2N3O6S/c28-20-12-21(29)14-24(13-20)39(35,36)32(15-26(33)34)22-9-8-17-10-19(7-6-18(17)11-22)27-30-25(31-38-27)16-37-23-4-2-1-3-5-23/h1-14H,15-16H2,(H,33,34)
InChIKeyNZTLUMUJHZTDKU-UHFFFAOYSA-N
MW584.44 g/mol
LogP6.06
Rot. Bonds9

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

2-[(3,5-dichlorophenyl)sulfonyl-[6-[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]naphthalen-2-yl]amino]acetic acid (PubChem CID 58496704) has the molecular formula C27H19Cl2N3O6S and a molecular weight of 584.44 g/mol. Its IUPAC name is 2-[(3,5-dichlorophenyl)sulfonyl-[6-[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]naphthalen-2-yl]amino]acetic acid.

Molecular Properties

Compound Name2-[(3,5-dichlorophenyl)sulfonyl-[6-[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]naphthalen-2-yl]amino]acetic acid
PubChem CID58496704
Molecular FormulaC27H19Cl2N3O6S
Molecular Weight584.44 g/mol
Exact Mass583.04
IUPAC Name2-[(3,5-dichlorophenyl)sulfonyl-[6-[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]naphthalen-2-yl]amino]acetic acid
SMILESO=C(O)CN(c1ccc2cc(-c3nc(COc4ccccc4)no3)ccc2c1)S(=O)(=O)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C27H19Cl2N3O6S/c28-20-12-21(29)14-24(13-20)39(35,36)32(15-26(33)34)22-9-8-17-10-19(7-6-18(17)11-22)27-30-25(31-38-27)16-37-23-4-2-1-3-5-23/h1-14H,15-16H2,(H,33,34)
InChIKeyNZTLUMUJHZTDKU-UHFFFAOYSA-N
XLogP6.06
TPSA122.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.44
LogP ≤ 56.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-dichlorophenyl)sulfonyl-[6-[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]naphthalen-2-yl]amino]acetic acid?
The IUPAC name of 2-[(3,5-dichlorophenyl)sulfonyl-[6-[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]naphthalen-2-yl]amino]acetic acid (CID 58496704) is 2-[(3,5-dichlorophenyl)sulfonyl-[6-[3-(phenoxymethyl)-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-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]naphthalen-2-yl]amino]acetic acid?
The canonical SMILES for 2-[(3,5-dichlorophenyl)sulfonyl-[6-[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]naphthalen-2-yl]amino]acetic acid is O=C(O)CN(c1ccc2cc(-c3nc(COc4ccccc4)no3)ccc2c1)S(=O)(=O)c1cc(Cl)cc(Cl)c1.
What is the InChIKey of 2-[(3,5-dichlorophenyl)sulfonyl-[6-[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]naphthalen-2-yl]amino]acetic acid?
The InChIKey is NZTLUMUJHZTDKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19Cl2N3O6S/c28-20-12-21(29)14-24(13-20)39(35,36)32(15-26(33)34)22-9-8-17-10-19(7-6-18(17)11-22)27-30-25(31-38-27)16-37-23-4-2-1-3-5-23/h1-14H,15-16H2,(H,33,34).
What are the key properties of 2-[(3,5-dichlorophenyl)sulfonyl-[6-[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]naphthalen-2-yl]amino]acetic acid?
2-[(3,5-dichlorophenyl)sulfonyl-[6-[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]naphthalen-2-yl]amino]acetic acid has a molecular weight of 584.44 g/mol, XLogP of 6.06, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-dichlorophenyl)sulfonyl-[6-[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]naphthalen-2-yl]amino]acetic acid is sourced from PubChem (CID 58496704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).