4-methoxy-2-[(4-propan-2-ylphenyl)methylsulfinyl]aniline

C17H21NO2S — CID 81201044

IUPAC4-methoxy-2-[(4-propan-2-ylphenyl)methylsulfinyl]aniline
SMILESCOc1ccc(N)c(S(=O)Cc2ccc(C(C)C)cc2)c1
InChIInChI=1S/C17H21NO2S/c1-12(2)14-6-4-13(5-7-14)11-21(19)17-10-15(20-3)8-9-16(17)18/h4-10,12H,11,18H2,1-3H3
InChIKeyAOGWISZPILTTRV-UHFFFAOYSA-N
MW303.43 g/mol
LogP3.71
Rot. Bonds5

About 4-methoxy-2-[(4-propan-2-ylphenyl)methylsulfinyl]aniline

4-methoxy-2-[(4-propan-2-ylphenyl)methylsulfinyl]aniline (PubChem CID 81201044) has the molecular formula C17H21NO2S and a molecular weight of 303.43 g/mol. Its IUPAC name is 4-methoxy-2-[(4-propan-2-ylphenyl)methylsulfinyl]aniline.

Molecular Properties

Compound Name4-methoxy-2-[(4-propan-2-ylphenyl)methylsulfinyl]aniline
PubChem CID81201044
Molecular FormulaC17H21NO2S
Molecular Weight303.43 g/mol
Exact Mass303.13
IUPAC Name4-methoxy-2-[(4-propan-2-ylphenyl)methylsulfinyl]aniline
SMILESCOc1ccc(N)c(S(=O)Cc2ccc(C(C)C)cc2)c1
InChIInChI=1S/C17H21NO2S/c1-12(2)14-6-4-13(5-7-14)11-21(19)17-10-15(20-3)8-9-16(17)18/h4-10,12H,11,18H2,1-3H3
InChIKeyAOGWISZPILTTRV-UHFFFAOYSA-N
XLogP3.71
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.43
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-methoxy-2-[(4-propan-2-ylphenyl)methylsulfinyl]aniline 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

4-bromo-2-[(4-propan-2-ylphenyl)methylsulfinyl]aniline
CID 81206517
4-methoxy-2-[(1-methylpyrazol-4-yl)methylsulfinyl]aniline
CID 81207535
5-fluoro-2-[(4-methoxyphenyl)methylsulfinyl]aniline
CID 81184508
4-methoxy-2-[(1-propan-2-ylpyrazol-3-yl)methylsulfinyl]aniline
CID 81207055
4-methoxy-2-[(4-propan-2-ylphenyl)methylsulfanyl]aniline
CID 79519175
4-methoxy-2-[(2-methylphenyl)methylsulfinyl]aniline
CID 81207791
4-[(2-amino-5-methoxyphenyl)sulfinylmethyl]pyridine-2-carbonitrile
CID 81207543
4-methoxy-2-(2-propan-2-ylsulfonylethylsulfinyl)aniline
CID 106735808
2-(2-amino-5-methoxyphenyl)sulfinylacetonitrile
CID 81207794
2-fluoro-4-[(4-propan-2-ylphenyl)methylsulfinyl]aniline
CID 81191175
2-(3-fluoropropylsulfinyl)-4-methoxyaniline
CID 81207384
4-chloro-2-[(2-fluoro-4-methoxyphenyl)methylsulfinyl]aniline
CID 102879929

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-2-[(4-propan-2-ylphenyl)methylsulfinyl]aniline?
The IUPAC name of 4-methoxy-2-[(4-propan-2-ylphenyl)methylsulfinyl]aniline (CID 81201044) is 4-methoxy-2-[(4-propan-2-ylphenyl)methylsulfinyl]aniline.
What is the SMILES notation for 4-methoxy-2-[(4-propan-2-ylphenyl)methylsulfinyl]aniline?
The canonical SMILES for 4-methoxy-2-[(4-propan-2-ylphenyl)methylsulfinyl]aniline is COc1ccc(N)c(S(=O)Cc2ccc(C(C)C)cc2)c1.
What is the InChIKey of 4-methoxy-2-[(4-propan-2-ylphenyl)methylsulfinyl]aniline?
The InChIKey is AOGWISZPILTTRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO2S/c1-12(2)14-6-4-13(5-7-14)11-21(19)17-10-15(20-3)8-9-16(17)18/h4-10,12H,11,18H2,1-3H3.
What are the key properties of 4-methoxy-2-[(4-propan-2-ylphenyl)methylsulfinyl]aniline?
4-methoxy-2-[(4-propan-2-ylphenyl)methylsulfinyl]aniline has a molecular weight of 303.43 g/mol, XLogP of 3.71, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-2-[(4-propan-2-ylphenyl)methylsulfinyl]aniline is sourced from PubChem (CID 81201044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).