2-[(2,4-dichlorophenyl)methylsulfonyl]-4-methoxyaniline

C14H13Cl2NO3S — CID 81201299

IUPAC2-[(2,4-dichlorophenyl)methylsulfonyl]-4-methoxyaniline
SMILESCOc1ccc(N)c(S(=O)(=O)Cc2ccc(Cl)cc2Cl)c1
InChIInChI=1S/C14H13Cl2NO3S/c1-20-11-4-5-13(17)14(7-11)21(18,19)8-9-2-3-10(15)6-12(9)16/h2-7H,8,17H2,1H3
InChIKeyOBTPJGNELZXWNO-UHFFFAOYSA-N
MW346.24 g/mol
LogP3.56
Rot. Bonds4

About 2-[(2,4-dichlorophenyl)methylsulfonyl]-4-methoxyaniline

2-[(2,4-dichlorophenyl)methylsulfonyl]-4-methoxyaniline (PubChem CID 81201299) has the molecular formula C14H13Cl2NO3S and a molecular weight of 346.24 g/mol. Its IUPAC name is 2-[(2,4-dichlorophenyl)methylsulfonyl]-4-methoxyaniline.

Molecular Properties

Compound Name2-[(2,4-dichlorophenyl)methylsulfonyl]-4-methoxyaniline
PubChem CID81201299
Molecular FormulaC14H13Cl2NO3S
Molecular Weight346.24 g/mol
Exact Mass345.00
IUPAC Name2-[(2,4-dichlorophenyl)methylsulfonyl]-4-methoxyaniline
SMILESCOc1ccc(N)c(S(=O)(=O)Cc2ccc(Cl)cc2Cl)c1
InChIInChI=1S/C14H13Cl2NO3S/c1-20-11-4-5-13(17)14(7-11)21(18,19)8-9-2-3-10(15)6-12(9)16/h2-7H,8,17H2,1H3
InChIKeyOBTPJGNELZXWNO-UHFFFAOYSA-N
XLogP3.56
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.24
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-2-[(2,4-dichlorophenyl)methylsulfonyl]aniline
CID 81207755
4-methoxy-2-(methoxymethylsulfonyl)aniline
CID 81207309
2-[(2-fluoro-4-methoxyphenyl)methylsulfonyl]aniline
CID 102878450
2-[(2-amino-5-methoxyphenyl)sulfonylmethyl]benzonitrile
CID 81201156
2-[(5-chloro-2-methoxyphenyl)methylsulfonyl]-4-fluoroaniline
CID 81192658
2-[(5-bromo-2-methoxyphenyl)methylsulfonyl]-4-chloroaniline
CID 81174751
3-[(2,4-dichlorophenyl)methylsulfonyl]-4-methylaniline
CID 81190195
4-[(2-amino-5-methoxyphenyl)sulfonylmethyl]phenol
CID 81206980
4-chloro-2-[(2-fluoro-3-methoxyphenyl)methylsulfonyl]aniline
CID 104795740
2-[(2-chloro-4-fluorophenyl)methylsulfonyl]-4-methylaniline
CID 81182884
2-(2-amino-5-methoxyphenyl)sulfonylacetamide
CID 81207136
4-methoxy-2-(3-methylsulfonylpropylsulfonyl)aniline
CID 81207138

Frequently Asked Questions

What is the IUPAC name of 2-[(2,4-dichlorophenyl)methylsulfonyl]-4-methoxyaniline?
The IUPAC name of 2-[(2,4-dichlorophenyl)methylsulfonyl]-4-methoxyaniline (CID 81201299) is 2-[(2,4-dichlorophenyl)methylsulfonyl]-4-methoxyaniline.
What is the SMILES notation for 2-[(2,4-dichlorophenyl)methylsulfonyl]-4-methoxyaniline?
The canonical SMILES for 2-[(2,4-dichlorophenyl)methylsulfonyl]-4-methoxyaniline is COc1ccc(N)c(S(=O)(=O)Cc2ccc(Cl)cc2Cl)c1.
What is the InChIKey of 2-[(2,4-dichlorophenyl)methylsulfonyl]-4-methoxyaniline?
The InChIKey is OBTPJGNELZXWNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13Cl2NO3S/c1-20-11-4-5-13(17)14(7-11)21(18,19)8-9-2-3-10(15)6-12(9)16/h2-7H,8,17H2,1H3.
What are the key properties of 2-[(2,4-dichlorophenyl)methylsulfonyl]-4-methoxyaniline?
2-[(2,4-dichlorophenyl)methylsulfonyl]-4-methoxyaniline has a molecular weight of 346.24 g/mol, XLogP of 3.56, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,4-dichlorophenyl)methylsulfonyl]-4-methoxyaniline is sourced from PubChem (CID 81201299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).