N-(2-diethoxyphosphorylethynyl)-N-[2-(4-methoxyphenyl)ethyl]-4-methylbenzenesulfonamide

C22H28NO6PS — CID 134849971

IUPACN-(2-diethoxyphosphorylethynyl)-N-[2-(4-methoxyphenyl)ethyl]-4-methylbenzenesulfonamide
SMILESCCOP(=O)(C#CN(CCc1ccc(OC)cc1)S(=O)(=O)c1ccc(C)cc1)OCC
InChIInChI=1S/C22H28NO6PS/c1-5-28-30(24,29-6-2)18-17-23(16-15-20-9-11-21(27-4)12-10-20)31(25,26)22-13-7-19(3)8-14-22/h7-14H,5-6,15-16H2,1-4H3
InChIKeyYZHCMJCREBLLIY-UHFFFAOYSA-N
MW465.51 g/mol
LogP4.42
Rot. Bonds10

About N-(2-diethoxyphosphorylethynyl)-N-[2-(4-methoxyphenyl)ethyl]-4-methylbenzenesulfonamide

N-(2-diethoxyphosphorylethynyl)-N-[2-(4-methoxyphenyl)ethyl]-4-methylbenzenesulfonamide (PubChem CID 134849971) has the molecular formula C22H28NO6PS and a molecular weight of 465.51 g/mol. Its IUPAC name is N-(2-diethoxyphosphorylethynyl)-N-[2-(4-methoxyphenyl)ethyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-(2-diethoxyphosphorylethynyl)-N-[2-(4-methoxyphenyl)ethyl]-4-methylbenzenesulfonamide
PubChem CID134849971
Molecular FormulaC22H28NO6PS
Molecular Weight465.51 g/mol
Exact Mass465.14
IUPAC NameN-(2-diethoxyphosphorylethynyl)-N-[2-(4-methoxyphenyl)ethyl]-4-methylbenzenesulfonamide
SMILESCCOP(=O)(C#CN(CCc1ccc(OC)cc1)S(=O)(=O)c1ccc(C)cc1)OCC
InChIInChI=1S/C22H28NO6PS/c1-5-28-30(24,29-6-2)18-17-23(16-15-20-9-11-21(27-4)12-10-20)31(25,26)22-13-7-19(3)8-14-22/h7-14H,5-6,15-16H2,1-4H3
InChIKeyYZHCMJCREBLLIY-UHFFFAOYSA-N
XLogP4.42
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.51
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(4-methoxyphenyl)ethyl]-N,4-dimethylbenzenesulfonamide
CID 110288005
N-(2-diphenylphosphorylethynyl)-N-[(4-methoxyphenyl)methyl]-4-methylbenzenesulfonamide
CID 134850121
ethyl 3-[(4-methoxyphenyl)methyl-(4-methylphenyl)sulfonylamino]prop-2-ynoate
CID 11429139
N-(4-diethoxyphosphoryl-3-phenyl-1,2-oxazol-5-yl)-N-[(4-methoxyphenyl)methyl]-4-methylbenzenesulfonamide
CID 134849395
N-[(4-methoxyphenyl)methyl]-4-methyl-N-prop-2-ynylbenzenesulfonamide
CID 24806524
N-(4-fluorophenyl)-N-[(4-methoxyphenyl)methyl]-4-methylbenzenesulfonamide
CID 35766206
N-butyl-4-methyl-N-[4,4,4-trifluoro-3-hydroxy-3-(4-methoxyphenyl)but-1-ynyl]benzenesulfonamide
CID 132583764
N-cyclopropyl-N-[(4-methoxyphenyl)methyl]-4-methylbenzenesulfonamide
CID 9189457
N,N-bis[(4-methoxyphenyl)methyl]-4-[(4-methylphenyl)methyl-(2-methylsulfonylethyl)amino]benzenesulfonamide
CID 22036162
2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)-N-[2-(4-methoxyphenyl)ethyl]acetamide
CID 3737355
4-bromo-N-[2-(4-methoxyphenyl)ethynyl]-N-[2-(5-methylfuran-2-yl)ethyl]benzenesulfonamide
CID 102298159
N-[(2E)-2-hydroxyiminoethyl]-N-[2-(4-methoxyphenyl)ethyl]-4-methylsulfonylbenzenesulfonamide
CID 71531694

Frequently Asked Questions

What is the IUPAC name of N-(2-diethoxyphosphorylethynyl)-N-[2-(4-methoxyphenyl)ethyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-(2-diethoxyphosphorylethynyl)-N-[2-(4-methoxyphenyl)ethyl]-4-methylbenzenesulfonamide (CID 134849971) is N-(2-diethoxyphosphorylethynyl)-N-[2-(4-methoxyphenyl)ethyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-(2-diethoxyphosphorylethynyl)-N-[2-(4-methoxyphenyl)ethyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-(2-diethoxyphosphorylethynyl)-N-[2-(4-methoxyphenyl)ethyl]-4-methylbenzenesulfonamide is CCOP(=O)(C#CN(CCc1ccc(OC)cc1)S(=O)(=O)c1ccc(C)cc1)OCC.
What is the InChIKey of N-(2-diethoxyphosphorylethynyl)-N-[2-(4-methoxyphenyl)ethyl]-4-methylbenzenesulfonamide?
The InChIKey is YZHCMJCREBLLIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28NO6PS/c1-5-28-30(24,29-6-2)18-17-23(16-15-20-9-11-21(27-4)12-10-20)31(25,26)22-13-7-19(3)8-14-22/h7-14H,5-6,15-16H2,1-4H3.
What are the key properties of N-(2-diethoxyphosphorylethynyl)-N-[2-(4-methoxyphenyl)ethyl]-4-methylbenzenesulfonamide?
N-(2-diethoxyphosphorylethynyl)-N-[2-(4-methoxyphenyl)ethyl]-4-methylbenzenesulfonamide has a molecular weight of 465.51 g/mol, XLogP of 4.42, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-diethoxyphosphorylethynyl)-N-[2-(4-methoxyphenyl)ethyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 134849971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).