4-methyl-N-(2,2,2-trichloro-1-diethoxyphosphorylethyl)benzenesulfonamide

C13H19Cl3NO5PS — CID 11476152

IUPAC4-methyl-N-(2,2,2-trichloro-1-diethoxyphosphorylethyl)benzenesulfonamide
SMILESCCOP(=O)(OCC)C(NS(=O)(=O)c1ccc(C)cc1)C(Cl)(Cl)Cl
InChIInChI=1S/C13H19Cl3NO5PS/c1-4-21-23(18,22-5-2)12(13(14,15)16)17-24(19,20)11-8-6-10(3)7-9-11/h6-9,12,17H,4-5H2,1-3H3
InChIKeyQWXKDQJLPDLNMN-UHFFFAOYSA-N
MW438.70 g/mol
LogP4.24
Rot. Bonds8

About 4-methyl-N-(2,2,2-trichloro-1-diethoxyphosphorylethyl)benzenesulfonamide

4-methyl-N-(2,2,2-trichloro-1-diethoxyphosphorylethyl)benzenesulfonamide (PubChem CID 11476152) has the molecular formula C13H19Cl3NO5PS and a molecular weight of 438.70 g/mol. Its IUPAC name is 4-methyl-N-(2,2,2-trichloro-1-diethoxyphosphorylethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-methyl-N-(2,2,2-trichloro-1-diethoxyphosphorylethyl)benzenesulfonamide
PubChem CID11476152
Molecular FormulaC13H19Cl3NO5PS
Molecular Weight438.70 g/mol
Exact Mass436.98
IUPAC Name4-methyl-N-(2,2,2-trichloro-1-diethoxyphosphorylethyl)benzenesulfonamide
SMILESCCOP(=O)(OCC)C(NS(=O)(=O)c1ccc(C)cc1)C(Cl)(Cl)Cl
InChIInChI=1S/C13H19Cl3NO5PS/c1-4-21-23(18,22-5-2)12(13(14,15)16)17-24(19,20)11-8-6-10(3)7-9-11/h6-9,12,17H,4-5H2,1-3H3
InChIKeyQWXKDQJLPDLNMN-UHFFFAOYSA-N
XLogP4.24
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.70
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(E)-2-diethoxyphosphorylpropylideneamino]-4-methylbenzenesulfonamide
CID 11760221
N-[diethoxyphosphoryl(diphenyl)methyl]-4-methylbenzenesulfonamide
CID 15852324
ethyl 2,2-bis[(4-methylphenyl)sulfonylamino]acetate
CID 11133698
diethyl 2-dimethoxyphosphoryl-3-[(4-methylphenyl)sulfonylamino]butanedioate
CID 54763274
N-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-4-methylbenzenesulfonamide
CID 24786515
ethyl (2R)-2-[(4-methylphenyl)sulfonylamino]-2-phenylacetate
CID 67891408
N-(1-diphenylphosphorylbutyl)-4-methylbenzenesulfonamide
CID 21427381
diethyl 2-[(4-methylphenyl)-[(4-methylphenyl)sulfonylamino]methyl]propanedioate
CID 23659117
4-methyl-N-[(2R,4R)-4-[(4-methylphenyl)sulfonylamino]pentan-2-yl]benzenesulfonamide
CID 73054079
N-[4-[[diethoxyphosphoryl(phenyl)methyl]sulfamoyl]phenyl]acetamide
CID 74225952
4-methyl-N-[2-methyl-1-(4-methylphenyl)sulfonylbutyl]benzenesulfonamide
CID 71762025
ethyl (2S,3S)-2-hydroxy-3-[(4-methylphenyl)sulfonylamino]butanoate
CID 59033490

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-(2,2,2-trichloro-1-diethoxyphosphorylethyl)benzenesulfonamide?
The IUPAC name of 4-methyl-N-(2,2,2-trichloro-1-diethoxyphosphorylethyl)benzenesulfonamide (CID 11476152) is 4-methyl-N-(2,2,2-trichloro-1-diethoxyphosphorylethyl)benzenesulfonamide.
What is the SMILES notation for 4-methyl-N-(2,2,2-trichloro-1-diethoxyphosphorylethyl)benzenesulfonamide?
The canonical SMILES for 4-methyl-N-(2,2,2-trichloro-1-diethoxyphosphorylethyl)benzenesulfonamide is CCOP(=O)(OCC)C(NS(=O)(=O)c1ccc(C)cc1)C(Cl)(Cl)Cl.
What is the InChIKey of 4-methyl-N-(2,2,2-trichloro-1-diethoxyphosphorylethyl)benzenesulfonamide?
The InChIKey is QWXKDQJLPDLNMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19Cl3NO5PS/c1-4-21-23(18,22-5-2)12(13(14,15)16)17-24(19,20)11-8-6-10(3)7-9-11/h6-9,12,17H,4-5H2,1-3H3.
What are the key properties of 4-methyl-N-(2,2,2-trichloro-1-diethoxyphosphorylethyl)benzenesulfonamide?
4-methyl-N-(2,2,2-trichloro-1-diethoxyphosphorylethyl)benzenesulfonamide has a molecular weight of 438.70 g/mol, XLogP of 4.24, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-(2,2,2-trichloro-1-diethoxyphosphorylethyl)benzenesulfonamide is sourced from PubChem (CID 11476152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).