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

C14H13Cl2NO2S — CID 81190952

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

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

3-[(3,4-dichlorophenyl)methylsulfonyl]-4-methylaniline (PubChem CID 81190952) has the molecular formula C14H13Cl2NO2S and a molecular weight of 330.24 g/mol. Its IUPAC name is 3-[(3,4-dichlorophenyl)methylsulfonyl]-4-methylaniline.

Molecular Properties

Compound Name3-[(3,4-dichlorophenyl)methylsulfonyl]-4-methylaniline
PubChem CID81190952
Molecular FormulaC14H13Cl2NO2S
Molecular Weight330.24 g/mol
Exact Mass329.00
IUPAC Name3-[(3,4-dichlorophenyl)methylsulfonyl]-4-methylaniline
SMILESCc1ccc(N)cc1S(=O)(=O)Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C14H13Cl2NO2S/c1-9-2-4-11(17)7-14(9)20(18,19)8-10-3-5-12(15)13(16)6-10/h2-7H,8,17H2,1H3
InChIKeyMXFOPAQOOWLMHK-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-[(2,4-dichlorophenyl)methylsulfonyl]-4-methylaniline
CID 81190195
3-[(3-fluorophenyl)methylsulfonyl]-4-methylaniline
CID 81190113
4-methyl-3-(pyridin-3-ylmethylsulfonyl)aniline
CID 81191026
4-[(3,4-dichlorophenyl)methylsulfonyl]-2-methylaniline
CID 81181425
3-[(5-amino-2-methylphenyl)sulfonylmethyl]benzonitrile
CID 81190191
4-methyl-3-[(2,4,6-trimethylphenyl)methylsulfonyl]aniline
CID 81192384
4-methyl-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfonyl]aniline
CID 81190784
3-chloro-4-[(3-chloro-4-fluorophenyl)methylsulfonyl]aniline
CID 103042381
[3-chloro-4-[(2,5-dimethylphenyl)sulfonylmethyl]phenyl]methanamine
CID 102670575
4-methyl-3-propylsulfonylaniline
CID 62589386
4-chloro-3-(thiophen-3-ylmethylsulfonyl)aniline
CID 81202226
3-bromo-4-[(3-chloro-4-fluorophenyl)methylsulfonyl]aniline
CID 103042425

Frequently Asked Questions

What is the IUPAC name of 3-[(3,4-dichlorophenyl)methylsulfonyl]-4-methylaniline?
The IUPAC name of 3-[(3,4-dichlorophenyl)methylsulfonyl]-4-methylaniline (CID 81190952) is 3-[(3,4-dichlorophenyl)methylsulfonyl]-4-methylaniline.
What is the SMILES notation for 3-[(3,4-dichlorophenyl)methylsulfonyl]-4-methylaniline?
The canonical SMILES for 3-[(3,4-dichlorophenyl)methylsulfonyl]-4-methylaniline is Cc1ccc(N)cc1S(=O)(=O)Cc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 3-[(3,4-dichlorophenyl)methylsulfonyl]-4-methylaniline?
The InChIKey is MXFOPAQOOWLMHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13Cl2NO2S/c1-9-2-4-11(17)7-14(9)20(18,19)8-10-3-5-12(15)13(16)6-10/h2-7H,8,17H2,1H3.
What are the key properties of 3-[(3,4-dichlorophenyl)methylsulfonyl]-4-methylaniline?
3-[(3,4-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-[(3,4-dichlorophenyl)methylsulfonyl]-4-methylaniline is sourced from PubChem (CID 81190952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).