3-[(3,5-dichlorophenyl)sulfonyl-quinolin-6-ylamino]pentan-3-ylphosphonic acid

C20H21Cl2N2O5PS — CID 67276567

IUPAC3-[(3,5-dichlorophenyl)sulfonyl-quinolin-6-ylamino]pentan-3-ylphosphonic acid
SMILESCCC(CC)(N(c1ccc2ncccc2c1)S(=O)(=O)c1cc(Cl)cc(Cl)c1)P(=O)(O)O
InChIInChI=1S/C20H21Cl2N2O5PS/c1-3-20(4-2,30(25,26)27)24(17-7-8-19-14(10-17)6-5-9-23-19)31(28,29)18-12-15(21)11-16(22)13-18/h5-13H,3-4H2,1-2H3,(H2,25,26,27)
InChIKeyGCCAAAOTVPRAFQ-UHFFFAOYSA-N
MW503.34 g/mol
LogP5.43
Rot. Bonds7

About 3-[(3,5-dichlorophenyl)sulfonyl-quinolin-6-ylamino]pentan-3-ylphosphonic acid

3-[(3,5-dichlorophenyl)sulfonyl-quinolin-6-ylamino]pentan-3-ylphosphonic acid (PubChem CID 67276567) has the molecular formula C20H21Cl2N2O5PS and a molecular weight of 503.34 g/mol. Its IUPAC name is 3-[(3,5-dichlorophenyl)sulfonyl-quinolin-6-ylamino]pentan-3-ylphosphonic acid.

Molecular Properties

Compound Name3-[(3,5-dichlorophenyl)sulfonyl-quinolin-6-ylamino]pentan-3-ylphosphonic acid
PubChem CID67276567
Molecular FormulaC20H21Cl2N2O5PS
Molecular Weight503.34 g/mol
Exact Mass502.03
IUPAC Name3-[(3,5-dichlorophenyl)sulfonyl-quinolin-6-ylamino]pentan-3-ylphosphonic acid
SMILESCCC(CC)(N(c1ccc2ncccc2c1)S(=O)(=O)c1cc(Cl)cc(Cl)c1)P(=O)(O)O
InChIInChI=1S/C20H21Cl2N2O5PS/c1-3-20(4-2,30(25,26)27)24(17-7-8-19-14(10-17)6-5-9-23-19)31(28,29)18-12-15(21)11-16(22)13-18/h5-13H,3-4H2,1-2H3,(H2,25,26,27)
InChIKeyGCCAAAOTVPRAFQ-UHFFFAOYSA-N
XLogP5.43
TPSA107.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.34
LogP ≤ 55.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[(3,5-dichlorophenyl)sulfonyl-(2-methylquinolin-8-yl)amino]pentan-3-ylphosphonic acid
CID 67276334
3-[(3,5-dichlorophenyl)sulfonyl-[5-(dimethylsulfamoyl)naphthalen-1-yl]amino]pentan-3-ylphosphonic acid
CID 67276103
ethane;6-methylsulfonylquinoline
CID 156875641
3,5-dichloro-N-(diethoxyphosphorylmethyl)-N-(7-methylquinolin-8-yl)benzenesulfonamide
CID 59534080
3-[(3-chlorophenyl)-methylsulfamoyl]-N-quinolin-6-ylbenzamide
CID 55784053
ethyl 2-[benzenesulfonyl(quinolin-6-yl)amino]acetate
CID 54114997
sodium;hydride;quinoline-6-sulfonic acid
CID 173122364
N-quinolin-6-ylethanesulfonamide
CID 64584546
quinoline-6-sulfonamide
CID 23273907
tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-(6-pyrimidin-2-ylnaphthalen-2-yl)amino]acetate
CID 58496812
2-amino-2-ethyl-N-quinolin-6-ylbutanamide
CID 79814610
N,N-diethylquinoline-7-sulfonamide
CID 143961440

Frequently Asked Questions

What is the IUPAC name of 3-[(3,5-dichlorophenyl)sulfonyl-quinolin-6-ylamino]pentan-3-ylphosphonic acid?
The IUPAC name of 3-[(3,5-dichlorophenyl)sulfonyl-quinolin-6-ylamino]pentan-3-ylphosphonic acid (CID 67276567) is 3-[(3,5-dichlorophenyl)sulfonyl-quinolin-6-ylamino]pentan-3-ylphosphonic acid.
What is the SMILES notation for 3-[(3,5-dichlorophenyl)sulfonyl-quinolin-6-ylamino]pentan-3-ylphosphonic acid?
The canonical SMILES for 3-[(3,5-dichlorophenyl)sulfonyl-quinolin-6-ylamino]pentan-3-ylphosphonic acid is CCC(CC)(N(c1ccc2ncccc2c1)S(=O)(=O)c1cc(Cl)cc(Cl)c1)P(=O)(O)O.
What is the InChIKey of 3-[(3,5-dichlorophenyl)sulfonyl-quinolin-6-ylamino]pentan-3-ylphosphonic acid?
The InChIKey is GCCAAAOTVPRAFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21Cl2N2O5PS/c1-3-20(4-2,30(25,26)27)24(17-7-8-19-14(10-17)6-5-9-23-19)31(28,29)18-12-15(21)11-16(22)13-18/h5-13H,3-4H2,1-2H3,(H2,25,26,27).
What are the key properties of 3-[(3,5-dichlorophenyl)sulfonyl-quinolin-6-ylamino]pentan-3-ylphosphonic acid?
3-[(3,5-dichlorophenyl)sulfonyl-quinolin-6-ylamino]pentan-3-ylphosphonic acid has a molecular weight of 503.34 g/mol, XLogP of 5.43, 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-quinolin-6-ylamino]pentan-3-ylphosphonic acid is sourced from PubChem (CID 67276567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).