2-bromo-N-(4-chlorophenyl)-4-methylsulfonylaniline

C13H11BrClNO2S — CID 118863483

IUPAC2-bromo-N-(4-chlorophenyl)-4-methylsulfonylaniline
SMILESCS(=O)(=O)c1ccc(Nc2ccc(Cl)cc2)c(Br)c1
InChIInChI=1S/C13H11BrClNO2S/c1-19(17,18)11-6-7-13(12(14)8-11)16-10-4-2-9(15)3-5-10/h2-8,16H,1H3
InChIKeyZWAWVEPBSGDLPF-UHFFFAOYSA-N
MW360.66 g/mol
LogP4.25
Rot. Bonds3

About 2-bromo-N-(4-chlorophenyl)-4-methylsulfonylaniline

2-bromo-N-(4-chlorophenyl)-4-methylsulfonylaniline (PubChem CID 118863483) has the molecular formula C13H11BrClNO2S and a molecular weight of 360.66 g/mol. Its IUPAC name is 2-bromo-N-(4-chlorophenyl)-4-methylsulfonylaniline.

Molecular Properties

Compound Name2-bromo-N-(4-chlorophenyl)-4-methylsulfonylaniline
PubChem CID118863483
Molecular FormulaC13H11BrClNO2S
Molecular Weight360.66 g/mol
Exact Mass358.94
IUPAC Name2-bromo-N-(4-chlorophenyl)-4-methylsulfonylaniline
SMILESCS(=O)(=O)c1ccc(Nc2ccc(Cl)cc2)c(Br)c1
InChIInChI=1S/C13H11BrClNO2S/c1-19(17,18)11-6-7-13(12(14)8-11)16-10-4-2-9(15)3-5-10/h2-8,16H,1H3
InChIKeyZWAWVEPBSGDLPF-UHFFFAOYSA-N
XLogP4.25
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.66
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2-bromo-4-methylsulfonylphenyl)hydrazine
CID 2761068
2-bromo-4-tert-butyl-N-(4-chlorophenyl)aniline
CID 170723804
1-N-(2-bromo-4-methylphenyl)-4-methylsulfonylbenzene-1,2-diamine
CID 43448020
1-N-(3,4-dichlorophenyl)-4-methylsulfonylbenzene-1,2-diamine
CID 43448039
N-[(2-bromo-5-chlorophenyl)methyl]-4-methylsulfonylaniline
CID 66160835
1-N-(5-bromo-2-chlorophenyl)-4-methylsulfonylbenzene-1,2-diamine
CID 62914121
N-[2-(2-bromo-5-chlorophenyl)ethyl]-4-methylsulfonylaniline
CID 133451375
N-[4-(2-bromoanilino)phenyl]methanesulfonamide
CID 112989037
1-N-(3,5-dimethylphenyl)-4-methylsulfonylbenzene-1,2-diamine
CID 43448062
[(4-chloroanilino)-(2-chloro-4-methylsulfonylphenyl)methylidene]-methylazanium
CID 7081892
3-amino-4-(2-bromoanilino)-N-methylbenzenesulfonamide
CID 43449185
4-iodo-1-N-(4-methylsulfonylphenyl)benzene-1,2-diamine
CID 66066064

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(4-chlorophenyl)-4-methylsulfonylaniline?
The IUPAC name of 2-bromo-N-(4-chlorophenyl)-4-methylsulfonylaniline (CID 118863483) is 2-bromo-N-(4-chlorophenyl)-4-methylsulfonylaniline.
What is the SMILES notation for 2-bromo-N-(4-chlorophenyl)-4-methylsulfonylaniline?
The canonical SMILES for 2-bromo-N-(4-chlorophenyl)-4-methylsulfonylaniline is CS(=O)(=O)c1ccc(Nc2ccc(Cl)cc2)c(Br)c1.
What is the InChIKey of 2-bromo-N-(4-chlorophenyl)-4-methylsulfonylaniline?
The InChIKey is ZWAWVEPBSGDLPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrClNO2S/c1-19(17,18)11-6-7-13(12(14)8-11)16-10-4-2-9(15)3-5-10/h2-8,16H,1H3.
What are the key properties of 2-bromo-N-(4-chlorophenyl)-4-methylsulfonylaniline?
2-bromo-N-(4-chlorophenyl)-4-methylsulfonylaniline has a molecular weight of 360.66 g/mol, XLogP of 4.25, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-(4-chlorophenyl)-4-methylsulfonylaniline is sourced from PubChem (CID 118863483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).