3-[(4-chlorophenyl)methylsulfonyl]-2-methylaniline

C14H14ClNO2S — CID 81190970

IUPAC3-[(4-chlorophenyl)methylsulfonyl]-2-methylaniline
SMILESCc1c(N)cccc1S(=O)(=O)Cc1ccc(Cl)cc1
InChIInChI=1S/C14H14ClNO2S/c1-10-13(16)3-2-4-14(10)19(17,18)9-11-5-7-12(15)8-6-11/h2-8H,9,16H2,1H3
InChIKeyJQUSRHHHYXVHAX-UHFFFAOYSA-N
MW295.79 g/mol
LogP3.20
Rot. Bonds3

About 3-[(4-chlorophenyl)methylsulfonyl]-2-methylaniline

3-[(4-chlorophenyl)methylsulfonyl]-2-methylaniline (PubChem CID 81190970) has the molecular formula C14H14ClNO2S and a molecular weight of 295.79 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)methylsulfonyl]-2-methylaniline.

Molecular Properties

Compound Name3-[(4-chlorophenyl)methylsulfonyl]-2-methylaniline
PubChem CID81190970
Molecular FormulaC14H14ClNO2S
Molecular Weight295.79 g/mol
Exact Mass295.04
IUPAC Name3-[(4-chlorophenyl)methylsulfonyl]-2-methylaniline
SMILESCc1c(N)cccc1S(=O)(=O)Cc1ccc(Cl)cc1
InChIInChI=1S/C14H14ClNO2S/c1-10-13(16)3-2-4-14(10)19(17,18)9-11-5-7-12(15)8-6-11/h2-8H,9,16H2,1H3
InChIKeyJQUSRHHHYXVHAX-UHFFFAOYSA-N
XLogP3.20
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.79
LogP ≤ 53.20
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-bromophenyl)methylsulfonyl]-2-methylaniline
CID 81190401
5-chloro-2-[(3-methylphenyl)methylsulfonyl]aniline
CID 81176243
2-methyl-3-(thiophen-2-ylmethylsulfonyl)aniline
CID 81190653
2-(3-amino-2-methylphenyl)sulfonylacetonitrile
CID 81190225
3-chloro-2-[(4-methylphenyl)methylsulfonyl]aniline
CID 81185256
3-[(3-ethyl-1-methylpyrazol-5-yl)methylsulfonyl]-2-methylaniline
CID 81191241
3-[(4,5-dimethyl-1,3-thiazol-2-yl)methylsulfonyl]-2-methylaniline
CID 81190473
2-methyl-3-(3-phenylpropylsulfonyl)aniline
CID 81190311
2-[(4-chlorophenyl)methylsulfonyl]benzoic acid
CID 20983894
2-methyl-3-[(2-methylphenyl)sulfonylmethyl]aniline
CID 60892582
3-bromo-2-[(4-chlorophenyl)methylsulfonylmethyl]aniline
CID 114790690
3-N-[2-(4-chlorophenyl)ethyl]-2-methylbenzene-1,3-diamine
CID 63078168

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chlorophenyl)methylsulfonyl]-2-methylaniline?
The IUPAC name of 3-[(4-chlorophenyl)methylsulfonyl]-2-methylaniline (CID 81190970) is 3-[(4-chlorophenyl)methylsulfonyl]-2-methylaniline.
What is the SMILES notation for 3-[(4-chlorophenyl)methylsulfonyl]-2-methylaniline?
The canonical SMILES for 3-[(4-chlorophenyl)methylsulfonyl]-2-methylaniline is Cc1c(N)cccc1S(=O)(=O)Cc1ccc(Cl)cc1.
What is the InChIKey of 3-[(4-chlorophenyl)methylsulfonyl]-2-methylaniline?
The InChIKey is JQUSRHHHYXVHAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClNO2S/c1-10-13(16)3-2-4-14(10)19(17,18)9-11-5-7-12(15)8-6-11/h2-8H,9,16H2,1H3.
What are the key properties of 3-[(4-chlorophenyl)methylsulfonyl]-2-methylaniline?
3-[(4-chlorophenyl)methylsulfonyl]-2-methylaniline has a molecular weight of 295.79 g/mol, XLogP of 3.20, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chlorophenyl)methylsulfonyl]-2-methylaniline is sourced from PubChem (CID 81190970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).