4-bromo-2-chloro-N-[(2-chloro-6-methylsulfonylphenyl)methyl]aniline

C14H12BrCl2NO2S — CID 83168329

IUPAC4-bromo-2-chloro-N-[(2-chloro-6-methylsulfonylphenyl)methyl]aniline
SMILESCS(=O)(=O)c1cccc(Cl)c1CNc1ccc(Br)cc1Cl
InChIInChI=1S/C14H12BrCl2NO2S/c1-21(19,20)14-4-2-3-11(16)10(14)8-18-13-6-5-9(15)7-12(13)17/h2-7,18H,8H2,1H3
InChIKeySLPKHFRRRDAICN-UHFFFAOYSA-N
MW409.13 g/mol
LogP4.77
Rot. Bonds4

About 4-bromo-2-chloro-N-[(2-chloro-6-methylsulfonylphenyl)methyl]aniline

4-bromo-2-chloro-N-[(2-chloro-6-methylsulfonylphenyl)methyl]aniline (PubChem CID 83168329) has the molecular formula C14H12BrCl2NO2S and a molecular weight of 409.13 g/mol. Its IUPAC name is 4-bromo-2-chloro-N-[(2-chloro-6-methylsulfonylphenyl)methyl]aniline.

Molecular Properties

Compound Name4-bromo-2-chloro-N-[(2-chloro-6-methylsulfonylphenyl)methyl]aniline
PubChem CID83168329
Molecular FormulaC14H12BrCl2NO2S
Molecular Weight409.13 g/mol
Exact Mass406.91
IUPAC Name4-bromo-2-chloro-N-[(2-chloro-6-methylsulfonylphenyl)methyl]aniline
SMILESCS(=O)(=O)c1cccc(Cl)c1CNc1ccc(Br)cc1Cl
InChIInChI=1S/C14H12BrCl2NO2S/c1-21(19,20)14-4-2-3-11(16)10(14)8-18-13-6-5-9(15)7-12(13)17/h2-7,18H,8H2,1H3
InChIKeySLPKHFRRRDAICN-UHFFFAOYSA-N
XLogP4.77
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.13
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-bromo-2-chloro-N-[(2-chloro-6-methylsulfonylphenyl)methyl]aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-chloro-N-[(2-chloro-6-methylsulfonylphenyl)methyl]aniline?
The IUPAC name of 4-bromo-2-chloro-N-[(2-chloro-6-methylsulfonylphenyl)methyl]aniline (CID 83168329) is 4-bromo-2-chloro-N-[(2-chloro-6-methylsulfonylphenyl)methyl]aniline.
What is the SMILES notation for 4-bromo-2-chloro-N-[(2-chloro-6-methylsulfonylphenyl)methyl]aniline?
The canonical SMILES for 4-bromo-2-chloro-N-[(2-chloro-6-methylsulfonylphenyl)methyl]aniline is CS(=O)(=O)c1cccc(Cl)c1CNc1ccc(Br)cc1Cl.
What is the InChIKey of 4-bromo-2-chloro-N-[(2-chloro-6-methylsulfonylphenyl)methyl]aniline?
The InChIKey is SLPKHFRRRDAICN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrCl2NO2S/c1-21(19,20)14-4-2-3-11(16)10(14)8-18-13-6-5-9(15)7-12(13)17/h2-7,18H,8H2,1H3.
What are the key properties of 4-bromo-2-chloro-N-[(2-chloro-6-methylsulfonylphenyl)methyl]aniline?
4-bromo-2-chloro-N-[(2-chloro-6-methylsulfonylphenyl)methyl]aniline has a molecular weight of 409.13 g/mol, XLogP of 4.77, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-chloro-N-[(2-chloro-6-methylsulfonylphenyl)methyl]aniline is sourced from PubChem (CID 83168329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).