N-[diethoxyphosphoryl-(3,4-dimethoxyphenyl)methyl]-2-phenylsulfanylaniline

C25H30NO5PS — CID 71816642

IUPACN-[diethoxyphosphoryl-(3,4-dimethoxyphenyl)methyl]-2-phenylsulfanylaniline
SMILESCCOP(=O)(OCC)C(Nc1ccccc1Sc1ccccc1)c1ccc(OC)c(OC)c1
InChIInChI=1S/C25H30NO5PS/c1-5-30-32(27,31-6-2)25(19-16-17-22(28-3)23(18-19)29-4)26-21-14-10-11-15-24(21)33-20-12-8-7-9-13-20/h7-18,25-26H,5-6H2,1-4H3
InChIKeyYENPZMNZLQAWHA-UHFFFAOYSA-N
MW487.56 g/mol
LogP7.23
Rot. Bonds12

About N-[diethoxyphosphoryl-(3,4-dimethoxyphenyl)methyl]-2-phenylsulfanylaniline

N-[diethoxyphosphoryl-(3,4-dimethoxyphenyl)methyl]-2-phenylsulfanylaniline (PubChem CID 71816642) has the molecular formula C25H30NO5PS and a molecular weight of 487.56 g/mol. Its IUPAC name is N-[diethoxyphosphoryl-(3,4-dimethoxyphenyl)methyl]-2-phenylsulfanylaniline.

Molecular Properties

Compound NameN-[diethoxyphosphoryl-(3,4-dimethoxyphenyl)methyl]-2-phenylsulfanylaniline
PubChem CID71816642
Molecular FormulaC25H30NO5PS
Molecular Weight487.56 g/mol
Exact Mass487.16
IUPAC NameN-[diethoxyphosphoryl-(3,4-dimethoxyphenyl)methyl]-2-phenylsulfanylaniline
SMILESCCOP(=O)(OCC)C(Nc1ccccc1Sc1ccccc1)c1ccc(OC)c(OC)c1
InChIInChI=1S/C25H30NO5PS/c1-5-30-32(27,31-6-2)25(19-16-17-22(28-3)23(18-19)29-4)26-21-14-10-11-15-24(21)33-20-12-8-7-9-13-20/h7-18,25-26H,5-6H2,1-4H3
InChIKeyYENPZMNZLQAWHA-UHFFFAOYSA-N
XLogP7.23
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.56
LogP ≤ 57.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-[diethoxyphosphoryl-(3,4-dimethoxyphenyl)methyl]-2-phenylsulfanylaniline with MolForge

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

Launch Full Analysis

Related Compounds

N-[diethoxyphosphoryl(phenyl)methyl]-2-methylsulfanylaniline
CID 102431976
N-[diethoxyphosphoryl-(4-nitrophenyl)methyl]-2-methoxyaniline
CID 71740411
N-[diethoxyphosphoryl-(4-methylphenyl)methyl]-2-methylaniline
CID 102378436
2,4,5-trichloro-N-[diethoxyphosphoryl(phenyl)methyl]aniline
CID 132583108
N-[diethoxyphosphoryl-(3-fluorophenyl)methyl]-2-fluoroaniline
CID 16744084
N-[dibutoxyphosphoryl-(3,4,5-trimethoxyphenyl)methyl]aniline
CID 4672682
2-(3,4-dimethoxyphenyl)sulfanyl-N-(2-phenylsulfanylphenyl)propanamide
CID 43876035
1-(3,4-dimethoxyphenyl)-N-(2-phenylsulfanylethyl)ethanamine
CID 15808336
(R)-diethoxyphosphoryl-(3-ethoxy-4-methoxyphenyl)methanamine
CID 171192311
2-[diethoxyphosphoryl-(3,4-dimethoxyphenyl)methyl]-4,5-dimethoxyphenol
CID 162399742
3-chloro-N-[diethoxyphosphoryl-(2-methoxyphenyl)methyl]aniline
CID 21210989
[bromo-(3,4-dimethoxyphenyl)methyl]-ethoxyphosphinic acid
CID 88731355

Frequently Asked Questions

What is the IUPAC name of N-[diethoxyphosphoryl-(3,4-dimethoxyphenyl)methyl]-2-phenylsulfanylaniline?
The IUPAC name of N-[diethoxyphosphoryl-(3,4-dimethoxyphenyl)methyl]-2-phenylsulfanylaniline (CID 71816642) is N-[diethoxyphosphoryl-(3,4-dimethoxyphenyl)methyl]-2-phenylsulfanylaniline.
What is the SMILES notation for N-[diethoxyphosphoryl-(3,4-dimethoxyphenyl)methyl]-2-phenylsulfanylaniline?
The canonical SMILES for N-[diethoxyphosphoryl-(3,4-dimethoxyphenyl)methyl]-2-phenylsulfanylaniline is CCOP(=O)(OCC)C(Nc1ccccc1Sc1ccccc1)c1ccc(OC)c(OC)c1.
What is the InChIKey of N-[diethoxyphosphoryl-(3,4-dimethoxyphenyl)methyl]-2-phenylsulfanylaniline?
The InChIKey is YENPZMNZLQAWHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30NO5PS/c1-5-30-32(27,31-6-2)25(19-16-17-22(28-3)23(18-19)29-4)26-21-14-10-11-15-24(21)33-20-12-8-7-9-13-20/h7-18,25-26H,5-6H2,1-4H3.
What are the key properties of N-[diethoxyphosphoryl-(3,4-dimethoxyphenyl)methyl]-2-phenylsulfanylaniline?
N-[diethoxyphosphoryl-(3,4-dimethoxyphenyl)methyl]-2-phenylsulfanylaniline has a molecular weight of 487.56 g/mol, XLogP of 7.23, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[diethoxyphosphoryl-(3,4-dimethoxyphenyl)methyl]-2-phenylsulfanylaniline is sourced from PubChem (CID 71816642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).