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

C23H19Cl2N3O5S — CID 58496816

IUPAC2-[(3,5-dichlorophenyl)sulfonyl-[5-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)naphthalen-2-yl]amino]acetic acid
SMILESCC(C)c1nc(-c2cccc3cc(N(CC(=O)O)S(=O)(=O)c4cc(Cl)cc(Cl)c4)ccc23)no1
InChIInChI=1S/C23H19Cl2N3O5S/c1-13(2)23-26-22(27-33-23)20-5-3-4-14-8-17(6-7-19(14)20)28(12-21(29)30)34(31,32)18-10-15(24)9-16(25)11-18/h3-11,13H,12H2,1-2H3,(H,29,30)
InChIKeyYCUMTMDPFWBTRR-UHFFFAOYSA-N
MW520.39 g/mol
LogP5.60
Rot. Bonds7

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

2-[(3,5-dichlorophenyl)sulfonyl-[5-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)naphthalen-2-yl]amino]acetic acid (PubChem CID 58496816) has the molecular formula C23H19Cl2N3O5S and a molecular weight of 520.39 g/mol. Its IUPAC name is 2-[(3,5-dichlorophenyl)sulfonyl-[5-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)naphthalen-2-yl]amino]acetic acid.

Molecular Properties

Compound Name2-[(3,5-dichlorophenyl)sulfonyl-[5-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)naphthalen-2-yl]amino]acetic acid
PubChem CID58496816
Molecular FormulaC23H19Cl2N3O5S
Molecular Weight520.39 g/mol
Exact Mass519.04
IUPAC Name2-[(3,5-dichlorophenyl)sulfonyl-[5-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)naphthalen-2-yl]amino]acetic acid
SMILESCC(C)c1nc(-c2cccc3cc(N(CC(=O)O)S(=O)(=O)c4cc(Cl)cc(Cl)c4)ccc23)no1
InChIInChI=1S/C23H19Cl2N3O5S/c1-13(2)23-26-22(27-33-23)20-5-3-4-14-8-17(6-7-19(14)20)28(12-21(29)30)34(31,32)18-10-15(24)9-16(25)11-18/h3-11,13H,12H2,1-2H3,(H,29,30)
InChIKeyYCUMTMDPFWBTRR-UHFFFAOYSA-N
XLogP5.60
TPSA113.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.39
LogP ≤ 55.60
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-propan-2-yl-1,2,4-oxadiazol-3-yl)naphthalen-2-yl]amino]acetic acid?
The IUPAC name of 2-[(3,5-dichlorophenyl)sulfonyl-[5-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)naphthalen-2-yl]amino]acetic acid (CID 58496816) is 2-[(3,5-dichlorophenyl)sulfonyl-[5-(5-propan-2-yl-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-propan-2-yl-1,2,4-oxadiazol-3-yl)naphthalen-2-yl]amino]acetic acid?
The canonical SMILES for 2-[(3,5-dichlorophenyl)sulfonyl-[5-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)naphthalen-2-yl]amino]acetic acid is CC(C)c1nc(-c2cccc3cc(N(CC(=O)O)S(=O)(=O)c4cc(Cl)cc(Cl)c4)ccc23)no1.
What is the InChIKey of 2-[(3,5-dichlorophenyl)sulfonyl-[5-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)naphthalen-2-yl]amino]acetic acid?
The InChIKey is YCUMTMDPFWBTRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19Cl2N3O5S/c1-13(2)23-26-22(27-33-23)20-5-3-4-14-8-17(6-7-19(14)20)28(12-21(29)30)34(31,32)18-10-15(24)9-16(25)11-18/h3-11,13H,12H2,1-2H3,(H,29,30).
What are the key properties of 2-[(3,5-dichlorophenyl)sulfonyl-[5-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)naphthalen-2-yl]amino]acetic acid?
2-[(3,5-dichlorophenyl)sulfonyl-[5-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)naphthalen-2-yl]amino]acetic acid has a molecular weight of 520.39 g/mol, XLogP of 5.60, 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-propan-2-yl-1,2,4-oxadiazol-3-yl)naphthalen-2-yl]amino]acetic acid is sourced from PubChem (CID 58496816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).