4-bromo-2-[(2,4-dichlorophenyl)methylsulfonyl]aniline

C13H10BrCl2NO2S — CID 81207755

IUPAC4-bromo-2-[(2,4-dichlorophenyl)methylsulfonyl]aniline
SMILESNc1ccc(Br)cc1S(=O)(=O)Cc1ccc(Cl)cc1Cl
InChIInChI=1S/C13H10BrCl2NO2S/c14-9-2-4-12(17)13(5-9)20(18,19)7-8-1-3-10(15)6-11(8)16/h1-6H,7,17H2
InChIKeyDXUDNVLGKVACGW-UHFFFAOYSA-N
MW395.11 g/mol
LogP4.31
Rot. Bonds3

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

4-bromo-2-[(2,4-dichlorophenyl)methylsulfonyl]aniline (PubChem CID 81207755) has the molecular formula C13H10BrCl2NO2S and a molecular weight of 395.11 g/mol. Its IUPAC name is 4-bromo-2-[(2,4-dichlorophenyl)methylsulfonyl]aniline.

Molecular Properties

Compound Name4-bromo-2-[(2,4-dichlorophenyl)methylsulfonyl]aniline
PubChem CID81207755
Molecular FormulaC13H10BrCl2NO2S
Molecular Weight395.11 g/mol
Exact Mass392.90
IUPAC Name4-bromo-2-[(2,4-dichlorophenyl)methylsulfonyl]aniline
SMILESNc1ccc(Br)cc1S(=O)(=O)Cc1ccc(Cl)cc1Cl
InChIInChI=1S/C13H10BrCl2NO2S/c14-9-2-4-12(17)13(5-9)20(18,19)7-8-1-3-10(15)6-11(8)16/h1-6H,7,17H2
InChIKeyDXUDNVLGKVACGW-UHFFFAOYSA-N
XLogP4.31
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.11
LogP ≤ 54.31
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

2-[(2,4-dichlorophenyl)methylsulfonyl]-4-methoxyaniline
CID 81201299
2-[(5-bromo-2-methoxyphenyl)methylsulfonyl]-4-chloroaniline
CID 81174751
4-bromo-2-[(4-bromophenyl)methylsulfonyl]aniline
CID 81206525
3-[(2,4-dichlorophenyl)methylsulfonyl]-4-methylaniline
CID 81190195
4-bromo-2-[(2,5-dimethylphenyl)methylsulfonyl]aniline
CID 81206936
4-bromo-2-[(3-bromophenyl)methylsulfonyl]aniline
CID 81207588
4-chloro-2-[(2,6-dichlorophenyl)methylsulfonyl]aniline
CID 81180514
2-[(2-chloro-4-fluorophenyl)methylsulfonyl]-4-methylaniline
CID 81182884
4-bromo-2-(pyridin-4-ylmethylsulfonyl)aniline
CID 81207747
5-bromo-2-[(3-chlorophenyl)sulfonylmethyl]aniline
CID 114382135
5,7-dibromo-3-[(2,4-dichlorophenyl)methylsulfonyl]-1H-quinolin-2-one
CID 66811587
2-amino-5-bromo-N-(2-bromo-5-chlorophenyl)benzenesulfonamide
CID 81262723

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[(2,4-dichlorophenyl)methylsulfonyl]aniline?
The IUPAC name of 4-bromo-2-[(2,4-dichlorophenyl)methylsulfonyl]aniline (CID 81207755) is 4-bromo-2-[(2,4-dichlorophenyl)methylsulfonyl]aniline.
What is the SMILES notation for 4-bromo-2-[(2,4-dichlorophenyl)methylsulfonyl]aniline?
The canonical SMILES for 4-bromo-2-[(2,4-dichlorophenyl)methylsulfonyl]aniline is Nc1ccc(Br)cc1S(=O)(=O)Cc1ccc(Cl)cc1Cl.
What is the InChIKey of 4-bromo-2-[(2,4-dichlorophenyl)methylsulfonyl]aniline?
The InChIKey is DXUDNVLGKVACGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrCl2NO2S/c14-9-2-4-12(17)13(5-9)20(18,19)7-8-1-3-10(15)6-11(8)16/h1-6H,7,17H2.
What are the key properties of 4-bromo-2-[(2,4-dichlorophenyl)methylsulfonyl]aniline?
4-bromo-2-[(2,4-dichlorophenyl)methylsulfonyl]aniline has a molecular weight of 395.11 g/mol, XLogP of 4.31, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[(2,4-dichlorophenyl)methylsulfonyl]aniline is sourced from PubChem (CID 81207755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).