3,5-dichloro-N-(diethoxyphosphorylmethyl)-N-(7-methylquinolin-8-yl)benzenesulfonamide

C21H23Cl2N2O5PS — CID 59534080

IUPAC3,5-dichloro-N-(diethoxyphosphorylmethyl)-N-(7-methylquinolin-8-yl)benzenesulfonamide
SMILESCCOP(=O)(CN(c1c(C)ccc2cccnc12)S(=O)(=O)c1cc(Cl)cc(Cl)c1)OCC
InChIInChI=1S/C21H23Cl2N2O5PS/c1-4-29-31(26,30-5-2)14-25(32(27,28)19-12-17(22)11-18(23)13-19)21-15(3)8-9-16-7-6-10-24-20(16)21/h6-13H,4-5,14H2,1-3H3
InChIKeySXXWXWVKIISYMM-UHFFFAOYSA-N
MW517.37 g/mol
LogP6.27
Rot. Bonds9

About 3,5-dichloro-N-(diethoxyphosphorylmethyl)-N-(7-methylquinolin-8-yl)benzenesulfonamide

3,5-dichloro-N-(diethoxyphosphorylmethyl)-N-(7-methylquinolin-8-yl)benzenesulfonamide (PubChem CID 59534080) has the molecular formula C21H23Cl2N2O5PS and a molecular weight of 517.37 g/mol. Its IUPAC name is 3,5-dichloro-N-(diethoxyphosphorylmethyl)-N-(7-methylquinolin-8-yl)benzenesulfonamide.

Molecular Properties

Compound Name3,5-dichloro-N-(diethoxyphosphorylmethyl)-N-(7-methylquinolin-8-yl)benzenesulfonamide
PubChem CID59534080
Molecular FormulaC21H23Cl2N2O5PS
Molecular Weight517.37 g/mol
Exact Mass516.04
IUPAC Name3,5-dichloro-N-(diethoxyphosphorylmethyl)-N-(7-methylquinolin-8-yl)benzenesulfonamide
SMILESCCOP(=O)(CN(c1c(C)ccc2cccnc12)S(=O)(=O)c1cc(Cl)cc(Cl)c1)OCC
InChIInChI=1S/C21H23Cl2N2O5PS/c1-4-29-31(26,30-5-2)14-25(32(27,28)19-12-17(22)11-18(23)13-19)21-15(3)8-9-16-7-6-10-24-20(16)21/h6-13H,4-5,14H2,1-3H3
InChIKeySXXWXWVKIISYMM-UHFFFAOYSA-N
XLogP6.27
TPSA85.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.37
LogP ≤ 56.27
H-Bond Donors ≤ 50
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 3,5-dichloro-N-(diethoxyphosphorylmethyl)-N-(7-methylquinolin-8-yl)benzenesulfonamide?
The IUPAC name of 3,5-dichloro-N-(diethoxyphosphorylmethyl)-N-(7-methylquinolin-8-yl)benzenesulfonamide (CID 59534080) is 3,5-dichloro-N-(diethoxyphosphorylmethyl)-N-(7-methylquinolin-8-yl)benzenesulfonamide.
What is the SMILES notation for 3,5-dichloro-N-(diethoxyphosphorylmethyl)-N-(7-methylquinolin-8-yl)benzenesulfonamide?
The canonical SMILES for 3,5-dichloro-N-(diethoxyphosphorylmethyl)-N-(7-methylquinolin-8-yl)benzenesulfonamide is CCOP(=O)(CN(c1c(C)ccc2cccnc12)S(=O)(=O)c1cc(Cl)cc(Cl)c1)OCC.
What is the InChIKey of 3,5-dichloro-N-(diethoxyphosphorylmethyl)-N-(7-methylquinolin-8-yl)benzenesulfonamide?
The InChIKey is SXXWXWVKIISYMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23Cl2N2O5PS/c1-4-29-31(26,30-5-2)14-25(32(27,28)19-12-17(22)11-18(23)13-19)21-15(3)8-9-16-7-6-10-24-20(16)21/h6-13H,4-5,14H2,1-3H3.
What are the key properties of 3,5-dichloro-N-(diethoxyphosphorylmethyl)-N-(7-methylquinolin-8-yl)benzenesulfonamide?
3,5-dichloro-N-(diethoxyphosphorylmethyl)-N-(7-methylquinolin-8-yl)benzenesulfonamide has a molecular weight of 517.37 g/mol, XLogP of 6.27, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-N-(diethoxyphosphorylmethyl)-N-(7-methylquinolin-8-yl)benzenesulfonamide is sourced from PubChem (CID 59534080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).