5-bromo-2-[(3-chlorophenyl)sulfonylmethyl]aniline

C13H11BrClNO2S — CID 114382135

IUPAC5-bromo-2-[(3-chlorophenyl)sulfonylmethyl]aniline
SMILESNc1cc(Br)ccc1CS(=O)(=O)c1cccc(Cl)c1
InChIInChI=1S/C13H11BrClNO2S/c14-10-5-4-9(13(16)6-10)8-19(17,18)12-3-1-2-11(15)7-12/h1-7H,8,16H2
InChIKeyBEQLBTMMWLEFSG-UHFFFAOYSA-N
MW360.66 g/mol
LogP3.66
Rot. Bonds3

About 5-bromo-2-[(3-chlorophenyl)sulfonylmethyl]aniline

5-bromo-2-[(3-chlorophenyl)sulfonylmethyl]aniline (PubChem CID 114382135) has the molecular formula C13H11BrClNO2S and a molecular weight of 360.66 g/mol. Its IUPAC name is 5-bromo-2-[(3-chlorophenyl)sulfonylmethyl]aniline.

Molecular Properties

Compound Name5-bromo-2-[(3-chlorophenyl)sulfonylmethyl]aniline
PubChem CID114382135
Molecular FormulaC13H11BrClNO2S
Molecular Weight360.66 g/mol
Exact Mass358.94
IUPAC Name5-bromo-2-[(3-chlorophenyl)sulfonylmethyl]aniline
SMILESNc1cc(Br)ccc1CS(=O)(=O)c1cccc(Cl)c1
InChIInChI=1S/C13H11BrClNO2S/c14-10-5-4-9(13(16)6-10)8-19(17,18)12-3-1-2-11(15)7-12/h1-7H,8,16H2
InChIKeyBEQLBTMMWLEFSG-UHFFFAOYSA-N
XLogP3.66
TPSA60.16 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 ≤ 53.66
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

3-bromo-2-[(3-chlorophenyl)sulfonylmethyl]aniline
CID 55101800
3-bromo-5-[(3-chlorophenyl)sulfonylmethyl]aniline
CID 103351270
4-bromo-2-chloro-1-[(3-fluorophenyl)sulfonylmethyl]benzene
CID 115684180
2-[(3-bromophenyl)sulfonylmethyl]-4-chlorophenol
CID 167696013
5-bromo-2-(methylsulfonylmethyl)aniline
CID 58656521
5-methyl-2-[(3-methylphenyl)sulfonylmethyl]aniline
CID 173185828
5-[(3-bromophenyl)sulfonylmethyl]-2-chloroaniline
CID 62805338
4-bromo-2-[(2,4-dichlorophenyl)methylsulfonyl]aniline
CID 81207755
2-[(3-bromophenyl)sulfonylmethyl]-4-fluoroaniline
CID 55119579
2-[2-(3-chlorophenyl)sulfonylethyl]aniline
CID 55101756
4-bromo-1-[(4-chlorophenyl)sulfonylmethyl]-2-fluorobenzene
CID 604533
5-chloro-2-(2,3-dihydro-1H-inden-5-ylsulfonylmethyl)aniline
CID 62100466

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[(3-chlorophenyl)sulfonylmethyl]aniline?
The IUPAC name of 5-bromo-2-[(3-chlorophenyl)sulfonylmethyl]aniline (CID 114382135) is 5-bromo-2-[(3-chlorophenyl)sulfonylmethyl]aniline.
What is the SMILES notation for 5-bromo-2-[(3-chlorophenyl)sulfonylmethyl]aniline?
The canonical SMILES for 5-bromo-2-[(3-chlorophenyl)sulfonylmethyl]aniline is Nc1cc(Br)ccc1CS(=O)(=O)c1cccc(Cl)c1.
What is the InChIKey of 5-bromo-2-[(3-chlorophenyl)sulfonylmethyl]aniline?
The InChIKey is BEQLBTMMWLEFSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrClNO2S/c14-10-5-4-9(13(16)6-10)8-19(17,18)12-3-1-2-11(15)7-12/h1-7H,8,16H2.
What are the key properties of 5-bromo-2-[(3-chlorophenyl)sulfonylmethyl]aniline?
5-bromo-2-[(3-chlorophenyl)sulfonylmethyl]aniline has a molecular weight of 360.66 g/mol, XLogP of 3.66, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[(3-chlorophenyl)sulfonylmethyl]aniline is sourced from PubChem (CID 114382135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).