3-[(3,5-dichlorophenyl)sulfonyl-(2-methylquinolin-8-yl)amino]pentan-3-ylphosphonic acid

C21H23Cl2N2O5PS — CID 67276334

IUPAC3-[(3,5-dichlorophenyl)sulfonyl-(2-methylquinolin-8-yl)amino]pentan-3-ylphosphonic acid
SMILESCCC(CC)(N(c1cccc2ccc(C)nc12)S(=O)(=O)c1cc(Cl)cc(Cl)c1)P(=O)(O)O
InChIInChI=1S/C21H23Cl2N2O5PS/c1-4-21(5-2,31(26,27)28)25(32(29,30)18-12-16(22)11-17(23)13-18)19-8-6-7-15-10-9-14(3)24-20(15)19/h6-13H,4-5H2,1-3H3,(H2,26,27,28)
InChIKeyOUFPENAUIMYOMO-UHFFFAOYSA-N
MW517.37 g/mol
LogP5.74
Rot. Bonds7

About 3-[(3,5-dichlorophenyl)sulfonyl-(2-methylquinolin-8-yl)amino]pentan-3-ylphosphonic acid

3-[(3,5-dichlorophenyl)sulfonyl-(2-methylquinolin-8-yl)amino]pentan-3-ylphosphonic acid (PubChem CID 67276334) has the molecular formula C21H23Cl2N2O5PS and a molecular weight of 517.37 g/mol. Its IUPAC name is 3-[(3,5-dichlorophenyl)sulfonyl-(2-methylquinolin-8-yl)amino]pentan-3-ylphosphonic acid.

Molecular Properties

Compound Name3-[(3,5-dichlorophenyl)sulfonyl-(2-methylquinolin-8-yl)amino]pentan-3-ylphosphonic acid
PubChem CID67276334
Molecular FormulaC21H23Cl2N2O5PS
Molecular Weight517.37 g/mol
Exact Mass516.04
IUPAC Name3-[(3,5-dichlorophenyl)sulfonyl-(2-methylquinolin-8-yl)amino]pentan-3-ylphosphonic acid
SMILESCCC(CC)(N(c1cccc2ccc(C)nc12)S(=O)(=O)c1cc(Cl)cc(Cl)c1)P(=O)(O)O
InChIInChI=1S/C21H23Cl2N2O5PS/c1-4-21(5-2,31(26,27)28)25(32(29,30)18-12-16(22)11-17(23)13-18)19-8-6-7-15-10-9-14(3)24-20(15)19/h6-13H,4-5H2,1-3H3,(H2,26,27,28)
InChIKeyOUFPENAUIMYOMO-UHFFFAOYSA-N
XLogP5.74
TPSA107.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.37
LogP ≤ 55.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-methylquinolin-8-yl)amino]pentan-3-ylphosphonic acid?
The IUPAC name of 3-[(3,5-dichlorophenyl)sulfonyl-(2-methylquinolin-8-yl)amino]pentan-3-ylphosphonic acid (CID 67276334) is 3-[(3,5-dichlorophenyl)sulfonyl-(2-methylquinolin-8-yl)amino]pentan-3-ylphosphonic acid.
What is the SMILES notation for 3-[(3,5-dichlorophenyl)sulfonyl-(2-methylquinolin-8-yl)amino]pentan-3-ylphosphonic acid?
The canonical SMILES for 3-[(3,5-dichlorophenyl)sulfonyl-(2-methylquinolin-8-yl)amino]pentan-3-ylphosphonic acid is CCC(CC)(N(c1cccc2ccc(C)nc12)S(=O)(=O)c1cc(Cl)cc(Cl)c1)P(=O)(O)O.
What is the InChIKey of 3-[(3,5-dichlorophenyl)sulfonyl-(2-methylquinolin-8-yl)amino]pentan-3-ylphosphonic acid?
The InChIKey is OUFPENAUIMYOMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23Cl2N2O5PS/c1-4-21(5-2,31(26,27)28)25(32(29,30)18-12-16(22)11-17(23)13-18)19-8-6-7-15-10-9-14(3)24-20(15)19/h6-13H,4-5H2,1-3H3,(H2,26,27,28).
What are the key properties of 3-[(3,5-dichlorophenyl)sulfonyl-(2-methylquinolin-8-yl)amino]pentan-3-ylphosphonic acid?
3-[(3,5-dichlorophenyl)sulfonyl-(2-methylquinolin-8-yl)amino]pentan-3-ylphosphonic acid has a molecular weight of 517.37 g/mol, XLogP of 5.74, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,5-dichlorophenyl)sulfonyl-(2-methylquinolin-8-yl)amino]pentan-3-ylphosphonic acid is sourced from PubChem (CID 67276334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).