2-bromo-5-[(4-methylphenyl)sulfonylmethyl]aniline

C14H14BrNO2S — CID 115558413

IUPAC2-bromo-5-[(4-methylphenyl)sulfonylmethyl]aniline
SMILESCc1ccc(S(=O)(=O)Cc2ccc(Br)c(N)c2)cc1
InChIInChI=1S/C14H14BrNO2S/c1-10-2-5-12(6-3-10)19(17,18)9-11-4-7-13(15)14(16)8-11/h2-8H,9,16H2,1H3
InChIKeyXWGVOYQVEDVGLZ-UHFFFAOYSA-N
MW340.24 g/mol
LogP3.31
Rot. Bonds3

About 2-bromo-5-[(4-methylphenyl)sulfonylmethyl]aniline

2-bromo-5-[(4-methylphenyl)sulfonylmethyl]aniline (PubChem CID 115558413) has the molecular formula C14H14BrNO2S and a molecular weight of 340.24 g/mol. Its IUPAC name is 2-bromo-5-[(4-methylphenyl)sulfonylmethyl]aniline.

Molecular Properties

Compound Name2-bromo-5-[(4-methylphenyl)sulfonylmethyl]aniline
PubChem CID115558413
Molecular FormulaC14H14BrNO2S
Molecular Weight340.24 g/mol
Exact Mass338.99
IUPAC Name2-bromo-5-[(4-methylphenyl)sulfonylmethyl]aniline
SMILESCc1ccc(S(=O)(=O)Cc2ccc(Br)c(N)c2)cc1
InChIInChI=1S/C14H14BrNO2S/c1-10-2-5-12(6-3-10)19(17,18)9-11-4-7-13(15)14(16)8-11/h2-8H,9,16H2,1H3
InChIKeyXWGVOYQVEDVGLZ-UHFFFAOYSA-N
XLogP3.31
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.24
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-[(4-methylphenyl)sulfonylmethyl]aniline?
The IUPAC name of 2-bromo-5-[(4-methylphenyl)sulfonylmethyl]aniline (CID 115558413) is 2-bromo-5-[(4-methylphenyl)sulfonylmethyl]aniline.
What is the SMILES notation for 2-bromo-5-[(4-methylphenyl)sulfonylmethyl]aniline?
The canonical SMILES for 2-bromo-5-[(4-methylphenyl)sulfonylmethyl]aniline is Cc1ccc(S(=O)(=O)Cc2ccc(Br)c(N)c2)cc1.
What is the InChIKey of 2-bromo-5-[(4-methylphenyl)sulfonylmethyl]aniline?
The InChIKey is XWGVOYQVEDVGLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrNO2S/c1-10-2-5-12(6-3-10)19(17,18)9-11-4-7-13(15)14(16)8-11/h2-8H,9,16H2,1H3.
What are the key properties of 2-bromo-5-[(4-methylphenyl)sulfonylmethyl]aniline?
2-bromo-5-[(4-methylphenyl)sulfonylmethyl]aniline has a molecular weight of 340.24 g/mol, XLogP of 3.31, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-[(4-methylphenyl)sulfonylmethyl]aniline is sourced from PubChem (CID 115558413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).