4-chloro-2-[(2,6-dichlorophenyl)methylsulfonyl]aniline

C13H10Cl3NO2S — CID 81180514

IUPAC4-chloro-2-[(2,6-dichlorophenyl)methylsulfonyl]aniline
SMILESNc1ccc(Cl)cc1S(=O)(=O)Cc1c(Cl)cccc1Cl
InChIInChI=1S/C13H10Cl3NO2S/c14-8-4-5-12(17)13(6-8)20(18,19)7-9-10(15)2-1-3-11(9)16/h1-6H,7,17H2
InChIKeyFOBGPFIFMZIBQI-UHFFFAOYSA-N
MW350.65 g/mol
LogP4.20
Rot. Bonds3

About 4-chloro-2-[(2,6-dichlorophenyl)methylsulfonyl]aniline

4-chloro-2-[(2,6-dichlorophenyl)methylsulfonyl]aniline (PubChem CID 81180514) has the molecular formula C13H10Cl3NO2S and a molecular weight of 350.65 g/mol. Its IUPAC name is 4-chloro-2-[(2,6-dichlorophenyl)methylsulfonyl]aniline.

Molecular Properties

Compound Name4-chloro-2-[(2,6-dichlorophenyl)methylsulfonyl]aniline
PubChem CID81180514
Molecular FormulaC13H10Cl3NO2S
Molecular Weight350.65 g/mol
Exact Mass348.95
IUPAC Name4-chloro-2-[(2,6-dichlorophenyl)methylsulfonyl]aniline
SMILESNc1ccc(Cl)cc1S(=O)(=O)Cc1c(Cl)cccc1Cl
InChIInChI=1S/C13H10Cl3NO2S/c14-8-4-5-12(17)13(6-8)20(18,19)7-9-10(15)2-1-3-11(9)16/h1-6H,7,17H2
InChIKeyFOBGPFIFMZIBQI-UHFFFAOYSA-N
XLogP4.20
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.65
LogP ≤ 54.20
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

4-chloro-2-(cyclopropylmethylsulfonyl)aniline
CID 81181138
2-(2-amino-5-chlorophenyl)sulfonyl-1-piperidin-1-ylethanone
CID 81180590
4-chloro-2-[(2-fluoro-3-methoxyphenyl)methylsulfonyl]aniline
CID 104795740
4-chloro-2-[(5-ethylthiophen-2-yl)methylsulfonyl]aniline
CID 81180425
4-bromo-2-[(2,4-dichlorophenyl)methylsulfonyl]aniline
CID 81207755
5-chloro-2-[(3-chloro-2-fluorophenyl)methylsulfonyl]aniline
CID 102864558
2-[(2-chloro-6-nitrophenyl)methylsulfonyl]aniline
CID 63747540
4-chloro-2-(3,3,3-trifluoropropylsulfonyl)aniline
CID 81180863
2-(2-tert-butylsulfonylethylsulfonyl)-4-chloroaniline
CID 106735680
3-[(2-amino-5-chlorophenyl)sulfonylmethyl]pyridine-2-carbonitrile
CID 81180776
2-[(2,4-dichlorophenyl)methylsulfonyl]-4-methoxyaniline
CID 81201299
2-[(5-bromo-2-methoxyphenyl)methylsulfonyl]-4-chloroaniline
CID 81174751

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[(2,6-dichlorophenyl)methylsulfonyl]aniline?
The IUPAC name of 4-chloro-2-[(2,6-dichlorophenyl)methylsulfonyl]aniline (CID 81180514) is 4-chloro-2-[(2,6-dichlorophenyl)methylsulfonyl]aniline.
What is the SMILES notation for 4-chloro-2-[(2,6-dichlorophenyl)methylsulfonyl]aniline?
The canonical SMILES for 4-chloro-2-[(2,6-dichlorophenyl)methylsulfonyl]aniline is Nc1ccc(Cl)cc1S(=O)(=O)Cc1c(Cl)cccc1Cl.
What is the InChIKey of 4-chloro-2-[(2,6-dichlorophenyl)methylsulfonyl]aniline?
The InChIKey is FOBGPFIFMZIBQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10Cl3NO2S/c14-8-4-5-12(17)13(6-8)20(18,19)7-9-10(15)2-1-3-11(9)16/h1-6H,7,17H2.
What are the key properties of 4-chloro-2-[(2,6-dichlorophenyl)methylsulfonyl]aniline?
4-chloro-2-[(2,6-dichlorophenyl)methylsulfonyl]aniline has a molecular weight of 350.65 g/mol, XLogP of 4.20, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[(2,6-dichlorophenyl)methylsulfonyl]aniline is sourced from PubChem (CID 81180514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).