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

C24H24Cl2N3O6PS — CID 67276131

IUPAC3-[(3,5-dichlorophenyl)sulfonyl-[2-(5-methyl-1,2,4-oxadiazol-3-yl)naphthalen-1-yl]amino]pentan-3-ylphosphonic acid
SMILESCCC(CC)(N(c1c(-c2noc(C)n2)ccc2ccccc12)S(=O)(=O)c1cc(Cl)cc(Cl)c1)P(=O)(O)O
InChIInChI=1S/C24H24Cl2N3O6PS/c1-4-24(5-2,36(30,31)32)29(37(33,34)19-13-17(25)12-18(26)14-19)22-20-9-7-6-8-16(20)10-11-21(22)23-27-15(3)35-28-23/h6-14H,4-5H2,1-3H3,(H2,30,31,32)
InChIKeyUOJIOGJDRAPTKU-UHFFFAOYSA-N
MW584.42 g/mol
LogP6.39
Rot. Bonds8

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

3-[(3,5-dichlorophenyl)sulfonyl-[2-(5-methyl-1,2,4-oxadiazol-3-yl)naphthalen-1-yl]amino]pentan-3-ylphosphonic acid (PubChem CID 67276131) has the molecular formula C24H24Cl2N3O6PS and a molecular weight of 584.42 g/mol. Its IUPAC name is 3-[(3,5-dichlorophenyl)sulfonyl-[2-(5-methyl-1,2,4-oxadiazol-3-yl)naphthalen-1-yl]amino]pentan-3-ylphosphonic acid.

Molecular Properties

Compound Name3-[(3,5-dichlorophenyl)sulfonyl-[2-(5-methyl-1,2,4-oxadiazol-3-yl)naphthalen-1-yl]amino]pentan-3-ylphosphonic acid
PubChem CID67276131
Molecular FormulaC24H24Cl2N3O6PS
Molecular Weight584.42 g/mol
Exact Mass583.05
IUPAC Name3-[(3,5-dichlorophenyl)sulfonyl-[2-(5-methyl-1,2,4-oxadiazol-3-yl)naphthalen-1-yl]amino]pentan-3-ylphosphonic acid
SMILESCCC(CC)(N(c1c(-c2noc(C)n2)ccc2ccccc12)S(=O)(=O)c1cc(Cl)cc(Cl)c1)P(=O)(O)O
InChIInChI=1S/C24H24Cl2N3O6PS/c1-4-24(5-2,36(30,31)32)29(37(33,34)19-13-17(25)12-18(26)14-19)22-20-9-7-6-8-16(20)10-11-21(22)23-27-15(3)35-28-23/h6-14H,4-5H2,1-3H3,(H2,30,31,32)
InChIKeyUOJIOGJDRAPTKU-UHFFFAOYSA-N
XLogP6.39
TPSA133.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.42
LogP ≤ 56.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(3,5-dichlorophenyl)sulfonyl-[2-(5-methyl-1,2,4-oxadiazol-3-yl)naphthalen-1-yl]amino]pentan-3-ylphosphonic acid?
The IUPAC name of 3-[(3,5-dichlorophenyl)sulfonyl-[2-(5-methyl-1,2,4-oxadiazol-3-yl)naphthalen-1-yl]amino]pentan-3-ylphosphonic acid (CID 67276131) is 3-[(3,5-dichlorophenyl)sulfonyl-[2-(5-methyl-1,2,4-oxadiazol-3-yl)naphthalen-1-yl]amino]pentan-3-ylphosphonic acid.
What is the SMILES notation for 3-[(3,5-dichlorophenyl)sulfonyl-[2-(5-methyl-1,2,4-oxadiazol-3-yl)naphthalen-1-yl]amino]pentan-3-ylphosphonic acid?
The canonical SMILES for 3-[(3,5-dichlorophenyl)sulfonyl-[2-(5-methyl-1,2,4-oxadiazol-3-yl)naphthalen-1-yl]amino]pentan-3-ylphosphonic acid is CCC(CC)(N(c1c(-c2noc(C)n2)ccc2ccccc12)S(=O)(=O)c1cc(Cl)cc(Cl)c1)P(=O)(O)O.
What is the InChIKey of 3-[(3,5-dichlorophenyl)sulfonyl-[2-(5-methyl-1,2,4-oxadiazol-3-yl)naphthalen-1-yl]amino]pentan-3-ylphosphonic acid?
The InChIKey is UOJIOGJDRAPTKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24Cl2N3O6PS/c1-4-24(5-2,36(30,31)32)29(37(33,34)19-13-17(25)12-18(26)14-19)22-20-9-7-6-8-16(20)10-11-21(22)23-27-15(3)35-28-23/h6-14H,4-5H2,1-3H3,(H2,30,31,32).
What are the key properties of 3-[(3,5-dichlorophenyl)sulfonyl-[2-(5-methyl-1,2,4-oxadiazol-3-yl)naphthalen-1-yl]amino]pentan-3-ylphosphonic acid?
3-[(3,5-dichlorophenyl)sulfonyl-[2-(5-methyl-1,2,4-oxadiazol-3-yl)naphthalen-1-yl]amino]pentan-3-ylphosphonic acid has a molecular weight of 584.42 g/mol, XLogP of 6.39, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,5-dichlorophenyl)sulfonyl-[2-(5-methyl-1,2,4-oxadiazol-3-yl)naphthalen-1-yl]amino]pentan-3-ylphosphonic acid is sourced from PubChem (CID 67276131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).