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

C30H25Cl2N3O5S — CID 66908951

IUPAC2-[(3,5-dichlorophenyl)sulfonyl-[5-(5-phenyl-1,2,4-oxadiazol-3-yl)naphthalen-2-yl]amino]hexanoic acid
SMILESCCCCC(C(=O)O)N(c1ccc2c(-c3noc(-c4ccccc4)n3)cccc2c1)S(=O)(=O)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C30H25Cl2N3O5S/c1-2-3-12-27(30(36)37)35(41(38,39)24-17-21(31)16-22(32)18-24)23-13-14-25-20(15-23)10-7-11-26(25)28-33-29(40-34-28)19-8-5-4-6-9-19/h4-11,13-18,27H,2-3,12H2,1H3,(H,36,37)
InChIKeyFAJYWQQNTHPDCV-UHFFFAOYSA-N
MW610.52 g/mol
LogP7.70
Rot. Bonds10

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

2-[(3,5-dichlorophenyl)sulfonyl-[5-(5-phenyl-1,2,4-oxadiazol-3-yl)naphthalen-2-yl]amino]hexanoic acid (PubChem CID 66908951) has the molecular formula C30H25Cl2N3O5S and a molecular weight of 610.52 g/mol. Its IUPAC name is 2-[(3,5-dichlorophenyl)sulfonyl-[5-(5-phenyl-1,2,4-oxadiazol-3-yl)naphthalen-2-yl]amino]hexanoic acid.

Molecular Properties

Compound Name2-[(3,5-dichlorophenyl)sulfonyl-[5-(5-phenyl-1,2,4-oxadiazol-3-yl)naphthalen-2-yl]amino]hexanoic acid
PubChem CID66908951
Molecular FormulaC30H25Cl2N3O5S
Molecular Weight610.52 g/mol
Exact Mass609.09
IUPAC Name2-[(3,5-dichlorophenyl)sulfonyl-[5-(5-phenyl-1,2,4-oxadiazol-3-yl)naphthalen-2-yl]amino]hexanoic acid
SMILESCCCCC(C(=O)O)N(c1ccc2c(-c3noc(-c4ccccc4)n3)cccc2c1)S(=O)(=O)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C30H25Cl2N3O5S/c1-2-3-12-27(30(36)37)35(41(38,39)24-17-21(31)16-22(32)18-24)23-13-14-25-20(15-23)10-7-11-26(25)28-33-29(40-34-28)19-8-5-4-6-9-19/h4-11,13-18,27H,2-3,12H2,1H3,(H,36,37)
InChIKeyFAJYWQQNTHPDCV-UHFFFAOYSA-N
XLogP7.70
TPSA113.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.52
LogP ≤ 57.70
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]hexanoic acid?
The IUPAC name of 2-[(3,5-dichlorophenyl)sulfonyl-[5-(5-phenyl-1,2,4-oxadiazol-3-yl)naphthalen-2-yl]amino]hexanoic acid (CID 66908951) is 2-[(3,5-dichlorophenyl)sulfonyl-[5-(5-phenyl-1,2,4-oxadiazol-3-yl)naphthalen-2-yl]amino]hexanoic 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]hexanoic acid?
The canonical SMILES for 2-[(3,5-dichlorophenyl)sulfonyl-[5-(5-phenyl-1,2,4-oxadiazol-3-yl)naphthalen-2-yl]amino]hexanoic acid is CCCCC(C(=O)O)N(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]hexanoic acid?
The InChIKey is FAJYWQQNTHPDCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25Cl2N3O5S/c1-2-3-12-27(30(36)37)35(41(38,39)24-17-21(31)16-22(32)18-24)23-13-14-25-20(15-23)10-7-11-26(25)28-33-29(40-34-28)19-8-5-4-6-9-19/h4-11,13-18,27H,2-3,12H2,1H3,(H,36,37).
What are the key properties of 2-[(3,5-dichlorophenyl)sulfonyl-[5-(5-phenyl-1,2,4-oxadiazol-3-yl)naphthalen-2-yl]amino]hexanoic acid?
2-[(3,5-dichlorophenyl)sulfonyl-[5-(5-phenyl-1,2,4-oxadiazol-3-yl)naphthalen-2-yl]amino]hexanoic acid has a molecular weight of 610.52 g/mol, XLogP of 7.70, 10 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]hexanoic acid is sourced from PubChem (CID 66908951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).