3-[(2,4-dichlorophenyl)methylsulfonyl]-4-methylaniline

C14H13Cl2NO2S — CID 81190195

IUPAC3-[(2,4-dichlorophenyl)methylsulfonyl]-4-methylaniline
SMILESCc1ccc(N)cc1S(=O)(=O)Cc1ccc(Cl)cc1Cl
InChIInChI=1S/C14H13Cl2NO2S/c1-9-2-5-12(17)7-14(9)20(18,19)8-10-3-4-11(15)6-13(10)16/h2-7H,8,17H2,1H3
InChIKeySARSVXISANYNNL-UHFFFAOYSA-N
MW330.24 g/mol
LogP3.86
Rot. Bonds3

About 3-[(2,4-dichlorophenyl)methylsulfonyl]-4-methylaniline

3-[(2,4-dichlorophenyl)methylsulfonyl]-4-methylaniline (PubChem CID 81190195) has the molecular formula C14H13Cl2NO2S and a molecular weight of 330.24 g/mol. Its IUPAC name is 3-[(2,4-dichlorophenyl)methylsulfonyl]-4-methylaniline.

Molecular Properties

Compound Name3-[(2,4-dichlorophenyl)methylsulfonyl]-4-methylaniline
PubChem CID81190195
Molecular FormulaC14H13Cl2NO2S
Molecular Weight330.24 g/mol
Exact Mass329.00
IUPAC Name3-[(2,4-dichlorophenyl)methylsulfonyl]-4-methylaniline
SMILESCc1ccc(N)cc1S(=O)(=O)Cc1ccc(Cl)cc1Cl
InChIInChI=1S/C14H13Cl2NO2S/c1-9-2-5-12(17)7-14(9)20(18,19)8-10-3-4-11(15)6-13(10)16/h2-7H,8,17H2,1H3
InChIKeySARSVXISANYNNL-UHFFFAOYSA-N
XLogP3.86
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.24
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[(3,4-dichlorophenyl)methylsulfonyl]-4-methylaniline
CID 81190952
[3-chloro-4-[(2,5-dimethylphenyl)sulfonylmethyl]phenyl]methanamine
CID 102670575
4-bromo-2-[(2,4-dichlorophenyl)methylsulfonyl]aniline
CID 81207755
2-[(2,4-dichlorophenyl)methylsulfonyl]-4-methoxyaniline
CID 81201299
4-methyl-3-[(2,4,6-trimethylphenyl)methylsulfonyl]aniline
CID 81192384
4-[(5-amino-2-chlorophenyl)sulfonylmethyl]-3-methylbenzonitrile
CID 114486356
4-[(3-chloro-4-pyridinyl)methylsulfonyl]-3-methylaniline
CID 81192659
4-methyl-3-propylsulfonylaniline
CID 62589386
5-amino-N-(5-chloro-2-methylphenyl)-2-methylbenzenesulfonamide
CID 28537891
5-amino-N-(2,4-dichlorophenyl)-2-ethylbenzenesulfonamide
CID 43256364
2-[(2-chloro-4-methylphenyl)methylsulfonyl]-6-methylaniline
CID 106871028
4-[(2-chloro-3-fluorophenyl)methylsulfonyl]-3-methylaniline
CID 115984741

Frequently Asked Questions

What is the IUPAC name of 3-[(2,4-dichlorophenyl)methylsulfonyl]-4-methylaniline?
The IUPAC name of 3-[(2,4-dichlorophenyl)methylsulfonyl]-4-methylaniline (CID 81190195) is 3-[(2,4-dichlorophenyl)methylsulfonyl]-4-methylaniline.
What is the SMILES notation for 3-[(2,4-dichlorophenyl)methylsulfonyl]-4-methylaniline?
The canonical SMILES for 3-[(2,4-dichlorophenyl)methylsulfonyl]-4-methylaniline is Cc1ccc(N)cc1S(=O)(=O)Cc1ccc(Cl)cc1Cl.
What is the InChIKey of 3-[(2,4-dichlorophenyl)methylsulfonyl]-4-methylaniline?
The InChIKey is SARSVXISANYNNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13Cl2NO2S/c1-9-2-5-12(17)7-14(9)20(18,19)8-10-3-4-11(15)6-13(10)16/h2-7H,8,17H2,1H3.
What are the key properties of 3-[(2,4-dichlorophenyl)methylsulfonyl]-4-methylaniline?
3-[(2,4-dichlorophenyl)methylsulfonyl]-4-methylaniline has a molecular weight of 330.24 g/mol, XLogP of 3.86, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,4-dichlorophenyl)methylsulfonyl]-4-methylaniline is sourced from PubChem (CID 81190195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).