2-chloro-4-[(3-chloro-2-fluorophenyl)methylsulfonyl]aniline

C13H10Cl2FNO2S — CID 102864660

IUPAC2-chloro-4-[(3-chloro-2-fluorophenyl)methylsulfonyl]aniline
SMILESNc1ccc(S(=O)(=O)Cc2cccc(Cl)c2F)cc1Cl
InChIInChI=1S/C13H10Cl2FNO2S/c14-10-3-1-2-8(13(10)16)7-20(18,19)9-4-5-12(17)11(15)6-9/h1-6H,7,17H2
InChIKeyXCXBNCZJZYELFX-UHFFFAOYSA-N
MW334.20 g/mol
LogP3.69
Rot. Bonds3

About 2-chloro-4-[(3-chloro-2-fluorophenyl)methylsulfonyl]aniline

2-chloro-4-[(3-chloro-2-fluorophenyl)methylsulfonyl]aniline (PubChem CID 102864660) has the molecular formula C13H10Cl2FNO2S and a molecular weight of 334.20 g/mol. Its IUPAC name is 2-chloro-4-[(3-chloro-2-fluorophenyl)methylsulfonyl]aniline.

Molecular Properties

Compound Name2-chloro-4-[(3-chloro-2-fluorophenyl)methylsulfonyl]aniline
PubChem CID102864660
Molecular FormulaC13H10Cl2FNO2S
Molecular Weight334.20 g/mol
Exact Mass332.98
IUPAC Name2-chloro-4-[(3-chloro-2-fluorophenyl)methylsulfonyl]aniline
SMILESNc1ccc(S(=O)(=O)Cc2cccc(Cl)c2F)cc1Cl
InChIInChI=1S/C13H10Cl2FNO2S/c14-10-3-1-2-8(13(10)16)7-20(18,19)9-4-5-12(17)11(15)6-9/h1-6H,7,17H2
InChIKeyXCXBNCZJZYELFX-UHFFFAOYSA-N
XLogP3.69
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.20
LogP ≤ 53.69
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

5-chloro-2-[(3-chloro-2-fluorophenyl)methylsulfonyl]aniline
CID 102864558
4-amino-3-chloro-N-(3-chloro-2-fluorophenyl)benzenesulfonamide
CID 115329618
3-[(3-chloro-2-fluorophenyl)methylsulfonyl]thiophene
CID 167979831
2-chloro-4-(2-methylsulfonylethylsulfonyl)aniline
CID 81202138
4-[(4-amino-3-chlorophenyl)sulfonylmethyl]phenol
CID 81201929
4-chloro-2-[(3,4-dichlorophenyl)sulfonylmethyl]aniline
CID 79582724
2-chloro-4-[(2,4,6-trimethylphenyl)methylsulfonyl]aniline
CID 81202555
2-chloro-4-(2-phenylethylsulfonyl)aniline
CID 81201936
3-chloro-2-[(2-fluoro-3-methoxyphenyl)methylsulfonyl]aniline
CID 104795752
1-(3-chloro-2-fluorophenyl)-3-methylsulfonylpropan-2-amine
CID 102867071
2-[(4-amino-3-fluorophenyl)sulfonylmethyl]benzonitrile
CID 81191177
3-(4-amino-3-chlorophenyl)sulfonylpropanenitrile
CID 154164908

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[(3-chloro-2-fluorophenyl)methylsulfonyl]aniline?
The IUPAC name of 2-chloro-4-[(3-chloro-2-fluorophenyl)methylsulfonyl]aniline (CID 102864660) is 2-chloro-4-[(3-chloro-2-fluorophenyl)methylsulfonyl]aniline.
What is the SMILES notation for 2-chloro-4-[(3-chloro-2-fluorophenyl)methylsulfonyl]aniline?
The canonical SMILES for 2-chloro-4-[(3-chloro-2-fluorophenyl)methylsulfonyl]aniline is Nc1ccc(S(=O)(=O)Cc2cccc(Cl)c2F)cc1Cl.
What is the InChIKey of 2-chloro-4-[(3-chloro-2-fluorophenyl)methylsulfonyl]aniline?
The InChIKey is XCXBNCZJZYELFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10Cl2FNO2S/c14-10-3-1-2-8(13(10)16)7-20(18,19)9-4-5-12(17)11(15)6-9/h1-6H,7,17H2.
What are the key properties of 2-chloro-4-[(3-chloro-2-fluorophenyl)methylsulfonyl]aniline?
2-chloro-4-[(3-chloro-2-fluorophenyl)methylsulfonyl]aniline has a molecular weight of 334.20 g/mol, XLogP of 3.69, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[(3-chloro-2-fluorophenyl)methylsulfonyl]aniline is sourced from PubChem (CID 102864660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).