2-[(2-chloro-4-methylphenyl)methylsulfonyl]-6-methylaniline

C15H16ClNO2S — CID 106871028

IUPAC2-[(2-chloro-4-methylphenyl)methylsulfonyl]-6-methylaniline
SMILESCc1ccc(CS(=O)(=O)c2cccc(C)c2N)c(Cl)c1
InChIInChI=1S/C15H16ClNO2S/c1-10-6-7-12(13(16)8-10)9-20(18,19)14-5-3-4-11(2)15(14)17/h3-8H,9,17H2,1-2H3
InChIKeyOWZOZYZGBOSPIJ-UHFFFAOYSA-N
MW309.82 g/mol
LogP3.51
Rot. Bonds3

About 2-[(2-chloro-4-methylphenyl)methylsulfonyl]-6-methylaniline

2-[(2-chloro-4-methylphenyl)methylsulfonyl]-6-methylaniline (PubChem CID 106871028) has the molecular formula C15H16ClNO2S and a molecular weight of 309.82 g/mol. Its IUPAC name is 2-[(2-chloro-4-methylphenyl)methylsulfonyl]-6-methylaniline.

Molecular Properties

Compound Name2-[(2-chloro-4-methylphenyl)methylsulfonyl]-6-methylaniline
PubChem CID106871028
Molecular FormulaC15H16ClNO2S
Molecular Weight309.82 g/mol
Exact Mass309.06
IUPAC Name2-[(2-chloro-4-methylphenyl)methylsulfonyl]-6-methylaniline
SMILESCc1ccc(CS(=O)(=O)c2cccc(C)c2N)c(Cl)c1
InChIInChI=1S/C15H16ClNO2S/c1-10-6-7-12(13(16)8-10)9-20(18,19)14-5-3-4-11(2)15(14)17/h3-8H,9,17H2,1-2H3
InChIKeyOWZOZYZGBOSPIJ-UHFFFAOYSA-N
XLogP3.51
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.82
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[(2-chloro-4-methylphenyl)methylsulfonyl]-6-methylaniline 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-[(2-amino-3-methylphenyl)sulfonylmethyl]-3-chlorobenzonitrile
CID 102670777
2-[(2,5-difluorophenyl)methylsulfonyl]-6-methylaniline
CID 81187654
[3-chloro-4-[(2,4-dimethylphenyl)sulfonylmethyl]phenyl]methanamine
CID 102670576
2-[(2-chloro-4-fluorophenyl)methylsulfonyl]-4-methylaniline
CID 81182884
[3-chloro-4-[(2,5-dimethylphenyl)sulfonylmethyl]phenyl]methanamine
CID 102670575
2-[(2-chloro-4-methylphenyl)methylsulfinyl]-6-methylaniline
CID 106871027
3-[(2,4-dichlorophenyl)methylsulfonyl]-4-methylaniline
CID 81190195
2-[(2-methoxy-3-pyridinyl)methylsulfonyl]-6-methylaniline
CID 81189637
3-[(2-amino-3-methylphenyl)sulfonylmethyl]-2-fluorobenzonitrile
CID 107120239
3-chloro-2-[(2,5-dimethylphenyl)methylsulfonyl]aniline
CID 81185154
2-bromo-1-[(2-bromo-4-methylphenyl)sulfonylmethyl]-3-methylbenzene
CID 141073658
3-[(2-amino-3-methylphenyl)sulfonylmethyl]benzonitrile
CID 81188599

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-4-methylphenyl)methylsulfonyl]-6-methylaniline?
The IUPAC name of 2-[(2-chloro-4-methylphenyl)methylsulfonyl]-6-methylaniline (CID 106871028) is 2-[(2-chloro-4-methylphenyl)methylsulfonyl]-6-methylaniline.
What is the SMILES notation for 2-[(2-chloro-4-methylphenyl)methylsulfonyl]-6-methylaniline?
The canonical SMILES for 2-[(2-chloro-4-methylphenyl)methylsulfonyl]-6-methylaniline is Cc1ccc(CS(=O)(=O)c2cccc(C)c2N)c(Cl)c1.
What is the InChIKey of 2-[(2-chloro-4-methylphenyl)methylsulfonyl]-6-methylaniline?
The InChIKey is OWZOZYZGBOSPIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClNO2S/c1-10-6-7-12(13(16)8-10)9-20(18,19)14-5-3-4-11(2)15(14)17/h3-8H,9,17H2,1-2H3.
What are the key properties of 2-[(2-chloro-4-methylphenyl)methylsulfonyl]-6-methylaniline?
2-[(2-chloro-4-methylphenyl)methylsulfonyl]-6-methylaniline has a molecular weight of 309.82 g/mol, XLogP of 3.51, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-4-methylphenyl)methylsulfonyl]-6-methylaniline is sourced from PubChem (CID 106871028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).