2-methyl-3-[(2-methylphenyl)sulfonylmethyl]aniline

C15H17NO2S — CID 60892582

IUPAC2-methyl-3-[(2-methylphenyl)sulfonylmethyl]aniline
SMILESCc1ccccc1S(=O)(=O)Cc1cccc(N)c1C
InChIInChI=1S/C15H17NO2S/c1-11-6-3-4-9-15(11)19(17,18)10-13-7-5-8-14(16)12(13)2/h3-9H,10,16H2,1-2H3
InChIKeyVDDMONUPEYKSKQ-UHFFFAOYSA-N
MW275.37 g/mol
LogP2.86
Rot. Bonds3

About 2-methyl-3-[(2-methylphenyl)sulfonylmethyl]aniline

2-methyl-3-[(2-methylphenyl)sulfonylmethyl]aniline (PubChem CID 60892582) has the molecular formula C15H17NO2S and a molecular weight of 275.37 g/mol. Its IUPAC name is 2-methyl-3-[(2-methylphenyl)sulfonylmethyl]aniline.

Molecular Properties

Compound Name2-methyl-3-[(2-methylphenyl)sulfonylmethyl]aniline
PubChem CID60892582
Molecular FormulaC15H17NO2S
Molecular Weight275.37 g/mol
Exact Mass275.10
IUPAC Name2-methyl-3-[(2-methylphenyl)sulfonylmethyl]aniline
SMILESCc1ccccc1S(=O)(=O)Cc1cccc(N)c1C
InChIInChI=1S/C15H17NO2S/c1-11-6-3-4-9-15(11)19(17,18)10-13-7-5-8-14(16)12(13)2/h3-9H,10,16H2,1-2H3
InChIKeyVDDMONUPEYKSKQ-UHFFFAOYSA-N
XLogP2.86
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.37
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[(2-methylphenyl)sulfonylmethyl]aniline?
The IUPAC name of 2-methyl-3-[(2-methylphenyl)sulfonylmethyl]aniline (CID 60892582) is 2-methyl-3-[(2-methylphenyl)sulfonylmethyl]aniline.
What is the SMILES notation for 2-methyl-3-[(2-methylphenyl)sulfonylmethyl]aniline?
The canonical SMILES for 2-methyl-3-[(2-methylphenyl)sulfonylmethyl]aniline is Cc1ccccc1S(=O)(=O)Cc1cccc(N)c1C.
What is the InChIKey of 2-methyl-3-[(2-methylphenyl)sulfonylmethyl]aniline?
The InChIKey is VDDMONUPEYKSKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO2S/c1-11-6-3-4-9-15(11)19(17,18)10-13-7-5-8-14(16)12(13)2/h3-9H,10,16H2,1-2H3.
What are the key properties of 2-methyl-3-[(2-methylphenyl)sulfonylmethyl]aniline?
2-methyl-3-[(2-methylphenyl)sulfonylmethyl]aniline has a molecular weight of 275.37 g/mol, XLogP of 2.86, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[(2-methylphenyl)sulfonylmethyl]aniline is sourced from PubChem (CID 60892582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).