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

C14H13Cl2NO2S — CID 81181425

IUPAC4-[(3,4-dichlorophenyl)methylsulfonyl]-2-methylaniline
SMILESCc1cc(S(=O)(=O)Cc2ccc(Cl)c(Cl)c2)ccc1N
InChIInChI=1S/C14H13Cl2NO2S/c1-9-6-11(3-5-14(9)17)20(18,19)8-10-2-4-12(15)13(16)7-10/h2-7H,8,17H2,1H3
InChIKeyIGAVYKVEWOLBBZ-UHFFFAOYSA-N
MW330.24 g/mol
LogP3.86
Rot. Bonds3

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

4-[(3,4-dichlorophenyl)methylsulfonyl]-2-methylaniline (PubChem CID 81181425) has the molecular formula C14H13Cl2NO2S and a molecular weight of 330.24 g/mol. Its IUPAC name is 4-[(3,4-dichlorophenyl)methylsulfonyl]-2-methylaniline.

Molecular Properties

Compound Name4-[(3,4-dichlorophenyl)methylsulfonyl]-2-methylaniline
PubChem CID81181425
Molecular FormulaC14H13Cl2NO2S
Molecular Weight330.24 g/mol
Exact Mass329.00
IUPAC Name4-[(3,4-dichlorophenyl)methylsulfonyl]-2-methylaniline
SMILESCc1cc(S(=O)(=O)Cc2ccc(Cl)c(Cl)c2)ccc1N
InChIInChI=1S/C14H13Cl2NO2S/c1-9-6-11(3-5-14(9)17)20(18,19)8-10-2-4-12(15)13(16)7-10/h2-7H,8,17H2,1H3
InChIKeyIGAVYKVEWOLBBZ-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

4-[(3,4-dichlorophenyl)methylsulfonyl]-2-fluoroaniline
CID 81187314
4-benzylsulfonyl-2-methylaniline
CID 81182009
3-[(3,4-dichlorophenyl)methylsulfonyl]-4-methylaniline
CID 81190952
4-[(3-chloro-4-fluorophenyl)methylsulfonyl]-2-fluoroaniline
CID 103042395
4-(benzenesulfonylmethyl)-1,2-dichlorobenzene
CID 10968615
2-methyl-4-[(1-methylpyrazol-3-yl)methylsulfonyl]aniline
CID 82881537
4-[(4-amino-3-chlorophenyl)sulfonylmethyl]phenol
CID 81201929
4-chloro-2-[(3,4-dichlorophenyl)sulfonylmethyl]aniline
CID 79582724
2-chloro-5-[(4-fluorophenyl)sulfonylmethyl]aniline
CID 43444225
5-[(3-bromophenyl)sulfonylmethyl]-2-chloroaniline
CID 62805338
2-chloro-4-[(2,4,6-trimethylphenyl)methylsulfonyl]aniline
CID 81202555
2-methyl-4-[(2-methyl-1,2,4-triazol-3-yl)methylsulfonyl]aniline
CID 81181419

Frequently Asked Questions

What is the IUPAC name of 4-[(3,4-dichlorophenyl)methylsulfonyl]-2-methylaniline?
The IUPAC name of 4-[(3,4-dichlorophenyl)methylsulfonyl]-2-methylaniline (CID 81181425) is 4-[(3,4-dichlorophenyl)methylsulfonyl]-2-methylaniline.
What is the SMILES notation for 4-[(3,4-dichlorophenyl)methylsulfonyl]-2-methylaniline?
The canonical SMILES for 4-[(3,4-dichlorophenyl)methylsulfonyl]-2-methylaniline is Cc1cc(S(=O)(=O)Cc2ccc(Cl)c(Cl)c2)ccc1N.
What is the InChIKey of 4-[(3,4-dichlorophenyl)methylsulfonyl]-2-methylaniline?
The InChIKey is IGAVYKVEWOLBBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13Cl2NO2S/c1-9-6-11(3-5-14(9)17)20(18,19)8-10-2-4-12(15)13(16)7-10/h2-7H,8,17H2,1H3.
What are the key properties of 4-[(3,4-dichlorophenyl)methylsulfonyl]-2-methylaniline?
4-[(3,4-dichlorophenyl)methylsulfonyl]-2-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 4-[(3,4-dichlorophenyl)methylsulfonyl]-2-methylaniline is sourced from PubChem (CID 81181425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).