3-methoxy-4-[(4-methylsulfonylphenyl)methoxy]aniline

C15H17NO4S — CID 3032635

IUPAC3-methoxy-4-[(4-methylsulfonylphenyl)methoxy]aniline
SMILESCOc1cc(N)ccc1OCc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C15H17NO4S/c1-19-15-9-12(16)5-8-14(15)20-10-11-3-6-13(7-4-11)21(2,17)18/h3-9H,10,16H2,1-2H3
InChIKeyZVUGDPBSFGGYEO-UHFFFAOYSA-N
MW307.37 g/mol
LogP2.26
Rot. Bonds5

About 3-methoxy-4-[(4-methylsulfonylphenyl)methoxy]aniline

3-methoxy-4-[(4-methylsulfonylphenyl)methoxy]aniline (PubChem CID 3032635) has the molecular formula C15H17NO4S and a molecular weight of 307.37 g/mol. Its IUPAC name is 3-methoxy-4-[(4-methylsulfonylphenyl)methoxy]aniline.

Molecular Properties

Compound Name3-methoxy-4-[(4-methylsulfonylphenyl)methoxy]aniline
PubChem CID3032635
Molecular FormulaC15H17NO4S
Molecular Weight307.37 g/mol
Exact Mass307.09
IUPAC Name3-methoxy-4-[(4-methylsulfonylphenyl)methoxy]aniline
SMILESCOc1cc(N)ccc1OCc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C15H17NO4S/c1-19-15-9-12(16)5-8-14(15)20-10-11-3-6-13(7-4-11)21(2,17)18/h3-9H,10,16H2,1-2H3
InChIKeyZVUGDPBSFGGYEO-UHFFFAOYSA-N
XLogP2.26
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.37
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(4-Ethoxyphenyl)-4-methylbenzenesulfonamide
CID 284083
2-cyano-N-(2,3-dihydro-1,4-benzodioxin-6-yl)benzenesulfonamide
CID 698008
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methylbenzenesulfonamide
CID 732537
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3,4-dimethylbenzenesulfonamide
CID 3699118
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methoxy-5-methylbenzenesulfonamide
CID 2219508
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-methylphenyl)sulfonylchromen-2-imine
CID 2134454
N-(3,4-dimethoxyphenyl)-2-methoxy-5-methylbenzenesulfonamide
CID 2240619
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methylbenzenesulfonamide
CID 889110
2H,3H-benzo[e]1,4-dioxin-6-yl[(4-methylthiophenyl)sulfonyl]amine
CID 713221
4-(Benzyloxy)-3-methoxyaniline
CID 27226
m-Anisidine, 4-((5-(phenylthio)pentyl)oxy)-
CID 60195
N-(3,4-dimethoxyphenyl)-1-phenylmethanesulfonamide
CID 778386

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-4-[(4-methylsulfonylphenyl)methoxy]aniline?
The IUPAC name of 3-methoxy-4-[(4-methylsulfonylphenyl)methoxy]aniline (CID 3032635) is 3-methoxy-4-[(4-methylsulfonylphenyl)methoxy]aniline.
What is the SMILES notation for 3-methoxy-4-[(4-methylsulfonylphenyl)methoxy]aniline?
The canonical SMILES for 3-methoxy-4-[(4-methylsulfonylphenyl)methoxy]aniline is COc1cc(N)ccc1OCc1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of 3-methoxy-4-[(4-methylsulfonylphenyl)methoxy]aniline?
The InChIKey is ZVUGDPBSFGGYEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO4S/c1-19-15-9-12(16)5-8-14(15)20-10-11-3-6-13(7-4-11)21(2,17)18/h3-9H,10,16H2,1-2H3.
What are the key properties of 3-methoxy-4-[(4-methylsulfonylphenyl)methoxy]aniline?
3-methoxy-4-[(4-methylsulfonylphenyl)methoxy]aniline has a molecular weight of 307.37 g/mol, XLogP of 2.26, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-4-[(4-methylsulfonylphenyl)methoxy]aniline is sourced from PubChem (CID 3032635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).