N-diethoxyphosphinothioyl-N-(2,4-dimethylphenyl)methanesulfonamide

C13H22NO4PS2 — CID 21311960

IUPACN-diethoxyphosphinothioyl-N-(2,4-dimethylphenyl)methanesulfonamide
SMILESCCOP(=S)(OCC)N(c1ccc(C)cc1C)S(C)(=O)=O
InChIInChI=1S/C13H22NO4PS2/c1-6-17-19(20,18-7-2)14(21(5,15)16)13-9-8-11(3)10-12(13)4/h8-10H,6-7H2,1-5H3
InChIKeyBSLLBHUPJGMYTJ-UHFFFAOYSA-N
MW351.43 g/mol
LogP3.37
Rot. Bonds7

About N-diethoxyphosphinothioyl-N-(2,4-dimethylphenyl)methanesulfonamide

N-diethoxyphosphinothioyl-N-(2,4-dimethylphenyl)methanesulfonamide (PubChem CID 21311960) has the molecular formula C13H22NO4PS2 and a molecular weight of 351.43 g/mol. Its IUPAC name is N-diethoxyphosphinothioyl-N-(2,4-dimethylphenyl)methanesulfonamide.

Molecular Properties

Compound NameN-diethoxyphosphinothioyl-N-(2,4-dimethylphenyl)methanesulfonamide
PubChem CID21311960
Molecular FormulaC13H22NO4PS2
Molecular Weight351.43 g/mol
Exact Mass351.07
IUPAC NameN-diethoxyphosphinothioyl-N-(2,4-dimethylphenyl)methanesulfonamide
SMILESCCOP(=S)(OCC)N(c1ccc(C)cc1C)S(C)(=O)=O
InChIInChI=1S/C13H22NO4PS2/c1-6-17-19(20,18-7-2)14(21(5,15)16)13-9-8-11(3)10-12(13)4/h8-10H,6-7H2,1-5H3
InChIKeyBSLLBHUPJGMYTJ-UHFFFAOYSA-N
XLogP3.37
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.43
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-diethoxyphosphinothioyl-N-(2,4-dimethylphenyl)methanesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-diethoxyphosphinothioyl-N-(2,4-dimethylphenyl)methanesulfonamide?
The IUPAC name of N-diethoxyphosphinothioyl-N-(2,4-dimethylphenyl)methanesulfonamide (CID 21311960) is N-diethoxyphosphinothioyl-N-(2,4-dimethylphenyl)methanesulfonamide.
What is the SMILES notation for N-diethoxyphosphinothioyl-N-(2,4-dimethylphenyl)methanesulfonamide?
The canonical SMILES for N-diethoxyphosphinothioyl-N-(2,4-dimethylphenyl)methanesulfonamide is CCOP(=S)(OCC)N(c1ccc(C)cc1C)S(C)(=O)=O.
What is the InChIKey of N-diethoxyphosphinothioyl-N-(2,4-dimethylphenyl)methanesulfonamide?
The InChIKey is BSLLBHUPJGMYTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22NO4PS2/c1-6-17-19(20,18-7-2)14(21(5,15)16)13-9-8-11(3)10-12(13)4/h8-10H,6-7H2,1-5H3.
What are the key properties of N-diethoxyphosphinothioyl-N-(2,4-dimethylphenyl)methanesulfonamide?
N-diethoxyphosphinothioyl-N-(2,4-dimethylphenyl)methanesulfonamide has a molecular weight of 351.43 g/mol, XLogP of 3.37, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-diethoxyphosphinothioyl-N-(2,4-dimethylphenyl)methanesulfonamide is sourced from PubChem (CID 21311960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).