N-[diethoxyphosphoryl(phenyl)methyl]-8-ethoxyquinoline-5-sulfonamide

C22H27N2O6PS — CID 3857191

IUPACN-[diethoxyphosphoryl(phenyl)methyl]-8-ethoxyquinoline-5-sulfonamide
SMILESCCOc1ccc(S(=O)(=O)NC(c2ccccc2)P(=O)(OCC)OCC)c2cccnc12
InChIInChI=1S/C22H27N2O6PS/c1-4-28-19-14-15-20(18-13-10-16-23-21(18)19)32(26,27)24-22(17-11-8-7-9-12-17)31(25,29-5-2)30-6-3/h7-16,22,24H,4-6H2,1-3H3
InChIKeyHKMYYGWZLYDSTF-UHFFFAOYSA-N
MW478.51 g/mol
LogP4.88
Rot. Bonds11

About N-[diethoxyphosphoryl(phenyl)methyl]-8-ethoxyquinoline-5-sulfonamide

N-[diethoxyphosphoryl(phenyl)methyl]-8-ethoxyquinoline-5-sulfonamide (PubChem CID 3857191) has the molecular formula C22H27N2O6PS and a molecular weight of 478.51 g/mol. Its IUPAC name is N-[diethoxyphosphoryl(phenyl)methyl]-8-ethoxyquinoline-5-sulfonamide.

Molecular Properties

Compound NameN-[diethoxyphosphoryl(phenyl)methyl]-8-ethoxyquinoline-5-sulfonamide
PubChem CID3857191
Molecular FormulaC22H27N2O6PS
Molecular Weight478.51 g/mol
Exact Mass478.13
IUPAC NameN-[diethoxyphosphoryl(phenyl)methyl]-8-ethoxyquinoline-5-sulfonamide
SMILESCCOc1ccc(S(=O)(=O)NC(c2ccccc2)P(=O)(OCC)OCC)c2cccnc12
InChIInChI=1S/C22H27N2O6PS/c1-4-28-19-14-15-20(18-13-10-16-23-21(18)19)32(26,27)24-22(17-11-8-7-9-12-17)31(25,29-5-2)30-6-3/h7-16,22,24H,4-6H2,1-3H3
InChIKeyHKMYYGWZLYDSTF-UHFFFAOYSA-N
XLogP4.88
TPSA103.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.51
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[diethoxyphosphoryl(phenyl)methyl]-8-ethoxyquinoline-5-sulfonamide?
The IUPAC name of N-[diethoxyphosphoryl(phenyl)methyl]-8-ethoxyquinoline-5-sulfonamide (CID 3857191) is N-[diethoxyphosphoryl(phenyl)methyl]-8-ethoxyquinoline-5-sulfonamide.
What is the SMILES notation for N-[diethoxyphosphoryl(phenyl)methyl]-8-ethoxyquinoline-5-sulfonamide?
The canonical SMILES for N-[diethoxyphosphoryl(phenyl)methyl]-8-ethoxyquinoline-5-sulfonamide is CCOc1ccc(S(=O)(=O)NC(c2ccccc2)P(=O)(OCC)OCC)c2cccnc12.
What is the InChIKey of N-[diethoxyphosphoryl(phenyl)methyl]-8-ethoxyquinoline-5-sulfonamide?
The InChIKey is HKMYYGWZLYDSTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N2O6PS/c1-4-28-19-14-15-20(18-13-10-16-23-21(18)19)32(26,27)24-22(17-11-8-7-9-12-17)31(25,29-5-2)30-6-3/h7-16,22,24H,4-6H2,1-3H3.
What are the key properties of N-[diethoxyphosphoryl(phenyl)methyl]-8-ethoxyquinoline-5-sulfonamide?
N-[diethoxyphosphoryl(phenyl)methyl]-8-ethoxyquinoline-5-sulfonamide has a molecular weight of 478.51 g/mol, XLogP of 4.88, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[diethoxyphosphoryl(phenyl)methyl]-8-ethoxyquinoline-5-sulfonamide is sourced from PubChem (CID 3857191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).