2-[(2-methoxyphenyl)methylsulfonyl]-4-methylaniline

C15H17NO3S — CID 81183316

IUPAC2-[(2-methoxyphenyl)methylsulfonyl]-4-methylaniline
SMILESCOc1ccccc1CS(=O)(=O)c1cc(C)ccc1N
InChIInChI=1S/C15H17NO3S/c1-11-7-8-13(16)15(9-11)20(17,18)10-12-5-3-4-6-14(12)19-2/h3-9H,10,16H2,1-2H3
InChIKeyOUJWAYBCTKOAQZ-UHFFFAOYSA-N
MW291.37 g/mol
LogP2.56
Rot. Bonds4

About 2-[(2-methoxyphenyl)methylsulfonyl]-4-methylaniline

2-[(2-methoxyphenyl)methylsulfonyl]-4-methylaniline (PubChem CID 81183316) has the molecular formula C15H17NO3S and a molecular weight of 291.37 g/mol. Its IUPAC name is 2-[(2-methoxyphenyl)methylsulfonyl]-4-methylaniline.

Molecular Properties

Compound Name2-[(2-methoxyphenyl)methylsulfonyl]-4-methylaniline
PubChem CID81183316
Molecular FormulaC15H17NO3S
Molecular Weight291.37 g/mol
Exact Mass291.09
IUPAC Name2-[(2-methoxyphenyl)methylsulfonyl]-4-methylaniline
SMILESCOc1ccccc1CS(=O)(=O)c1cc(C)ccc1N
InChIInChI=1S/C15H17NO3S/c1-11-7-8-13(16)15(9-11)20(17,18)10-12-5-3-4-6-14(12)19-2/h3-9H,10,16H2,1-2H3
InChIKeyOUJWAYBCTKOAQZ-UHFFFAOYSA-N
XLogP2.56
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.37
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-fluoro-2-[(2-methoxy-5-methylphenyl)methylsulfonyl]aniline
CID 81186279
2-[(3-fluoro-4-methoxyphenyl)methylsulfonyl]-4-methylaniline
CID 81191620
2-[(2-methoxyphenyl)methylsulfonyl]phenol
CID 174818780
4-chloro-2-[(2-fluoro-3-methoxyphenyl)methylsulfonyl]aniline
CID 104795740
2-[(2-chloro-4-fluorophenyl)methylsulfonyl]-4-methylaniline
CID 81182884
2-[(5-chloro-2-methoxyphenyl)methylsulfonyl]-4-fluoroaniline
CID 81192658
2-[(5-bromo-2-methoxyphenyl)methylsulfonyl]-4-chloroaniline
CID 81174751
2-[(2-amino-5-methoxyphenyl)sulfonylmethyl]benzonitrile
CID 81201156
2-[(4-bromophenyl)methylsulfonyl]-4-methylaniline
CID 81183054
3-[(2-amino-5-methylphenyl)sulfonylmethyl]phenol
CID 81183738
1-N-[2-(2-methoxyphenyl)ethyl]-4-methylbenzene-1,2-diamine
CID 106259841
4-bromo-2-[(2,5-dimethylphenyl)methylsulfonyl]aniline
CID 81206936

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methoxyphenyl)methylsulfonyl]-4-methylaniline?
The IUPAC name of 2-[(2-methoxyphenyl)methylsulfonyl]-4-methylaniline (CID 81183316) is 2-[(2-methoxyphenyl)methylsulfonyl]-4-methylaniline.
What is the SMILES notation for 2-[(2-methoxyphenyl)methylsulfonyl]-4-methylaniline?
The canonical SMILES for 2-[(2-methoxyphenyl)methylsulfonyl]-4-methylaniline is COc1ccccc1CS(=O)(=O)c1cc(C)ccc1N.
What is the InChIKey of 2-[(2-methoxyphenyl)methylsulfonyl]-4-methylaniline?
The InChIKey is OUJWAYBCTKOAQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO3S/c1-11-7-8-13(16)15(9-11)20(17,18)10-12-5-3-4-6-14(12)19-2/h3-9H,10,16H2,1-2H3.
What are the key properties of 2-[(2-methoxyphenyl)methylsulfonyl]-4-methylaniline?
2-[(2-methoxyphenyl)methylsulfonyl]-4-methylaniline has a molecular weight of 291.37 g/mol, XLogP of 2.56, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methoxyphenyl)methylsulfonyl]-4-methylaniline is sourced from PubChem (CID 81183316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).