2-[(3-methoxyphenyl)methylsulfonyl]-5-methylaniline

C15H17NO3S — CID 81193072

IUPAC2-[(3-methoxyphenyl)methylsulfonyl]-5-methylaniline
SMILESCOc1cccc(CS(=O)(=O)c2ccc(C)cc2N)c1
InChIInChI=1S/C15H17NO3S/c1-11-6-7-15(14(16)8-11)20(17,18)10-12-4-3-5-13(9-12)19-2/h3-9H,10,16H2,1-2H3
InChIKeyQIHYXRFDADGLCA-UHFFFAOYSA-N
MW291.37 g/mol
LogP2.56
Rot. Bonds4

About 2-[(3-methoxyphenyl)methylsulfonyl]-5-methylaniline

2-[(3-methoxyphenyl)methylsulfonyl]-5-methylaniline (PubChem CID 81193072) has the molecular formula C15H17NO3S and a molecular weight of 291.37 g/mol. Its IUPAC name is 2-[(3-methoxyphenyl)methylsulfonyl]-5-methylaniline.

Molecular Properties

Compound Name2-[(3-methoxyphenyl)methylsulfonyl]-5-methylaniline
PubChem CID81193072
Molecular FormulaC15H17NO3S
Molecular Weight291.37 g/mol
Exact Mass291.09
IUPAC Name2-[(3-methoxyphenyl)methylsulfonyl]-5-methylaniline
SMILESCOc1cccc(CS(=O)(=O)c2ccc(C)cc2N)c1
InChIInChI=1S/C15H17NO3S/c1-11-6-7-15(14(16)8-11)20(17,18)10-12-4-3-5-13(9-12)19-2/h3-9H,10,16H2,1-2H3
InChIKeyQIHYXRFDADGLCA-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

2-[(3,5-dimethylphenyl)methylsulfonyl]-5-methylaniline
CID 81192314
2-[(4-bromophenyl)methylsulfonyl]-5-methylaniline
CID 81192578
1-methoxy-3-[(3-methoxyphenyl)methylsulfonylmethyl]benzene
CID 20702839
2-[(3-bromophenyl)methylsulfonyl]-4-methoxyaniline
CID 81207392
1-(benzenesulfonylmethyl)-3-methoxybenzene;ethane
CID 176977930
3-[(3-methoxyphenyl)sulfonylmethyl]aniline
CID 43444318
3-[(2-amino-5-methylphenyl)sulfonylmethyl]phenol
CID 81183738
2-[(2,5-dimethylphenyl)methylsulfonyl]-5-methylaniline
CID 81193184
1-(2,4-dimethylphenyl)sulfonyl-4-[2-(3-methoxyphenyl)ethyl]piperazine
CID 110412373
4-[(2-amino-4-methylphenyl)sulfonylmethyl]pyridine-2-carbonitrile
CID 81191591
5-bromo-2-[(4-methylphenyl)methylsulfonyl]aniline
CID 81184257
3-[(2-amino-5-methylphenyl)sulfonylmethyl]benzamide
CID 81193096

Frequently Asked Questions

What is the IUPAC name of 2-[(3-methoxyphenyl)methylsulfonyl]-5-methylaniline?
The IUPAC name of 2-[(3-methoxyphenyl)methylsulfonyl]-5-methylaniline (CID 81193072) is 2-[(3-methoxyphenyl)methylsulfonyl]-5-methylaniline.
What is the SMILES notation for 2-[(3-methoxyphenyl)methylsulfonyl]-5-methylaniline?
The canonical SMILES for 2-[(3-methoxyphenyl)methylsulfonyl]-5-methylaniline is COc1cccc(CS(=O)(=O)c2ccc(C)cc2N)c1.
What is the InChIKey of 2-[(3-methoxyphenyl)methylsulfonyl]-5-methylaniline?
The InChIKey is QIHYXRFDADGLCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO3S/c1-11-6-7-15(14(16)8-11)20(17,18)10-12-4-3-5-13(9-12)19-2/h3-9H,10,16H2,1-2H3.
What are the key properties of 2-[(3-methoxyphenyl)methylsulfonyl]-5-methylaniline?
2-[(3-methoxyphenyl)methylsulfonyl]-5-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-[(3-methoxyphenyl)methylsulfonyl]-5-methylaniline is sourced from PubChem (CID 81193072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).