2-(4-bromophenyl)sulfanyl-5-methylsulfonylaniline

C13H12BrNO2S2 — CID 43448247

IUPAC2-(4-bromophenyl)sulfanyl-5-methylsulfonylaniline
SMILESCS(=O)(=O)c1ccc(Sc2ccc(Br)cc2)c(N)c1
InChIInChI=1S/C13H12BrNO2S2/c1-19(16,17)11-6-7-13(12(15)8-11)18-10-4-2-9(14)3-5-10/h2-8H,15H2,1H3
InChIKeyDKFVWJKCATWREY-UHFFFAOYSA-N
MW358.28 g/mol
LogP3.59
Rot. Bonds3

About 2-(4-bromophenyl)sulfanyl-5-methylsulfonylaniline

2-(4-bromophenyl)sulfanyl-5-methylsulfonylaniline (PubChem CID 43448247) has the molecular formula C13H12BrNO2S2 and a molecular weight of 358.28 g/mol. Its IUPAC name is 2-(4-bromophenyl)sulfanyl-5-methylsulfonylaniline.

Molecular Properties

Compound Name2-(4-bromophenyl)sulfanyl-5-methylsulfonylaniline
PubChem CID43448247
Molecular FormulaC13H12BrNO2S2
Molecular Weight358.28 g/mol
Exact Mass356.95
IUPAC Name2-(4-bromophenyl)sulfanyl-5-methylsulfonylaniline
SMILESCS(=O)(=O)c1ccc(Sc2ccc(Br)cc2)c(N)c1
InChIInChI=1S/C13H12BrNO2S2/c1-19(16,17)11-6-7-13(12(15)8-11)18-10-4-2-9(14)3-5-10/h2-8H,15H2,1H3
InChIKeyDKFVWJKCATWREY-UHFFFAOYSA-N
XLogP3.59
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.28
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(4-bromophenyl)sulfanyl-5-methylsulfonylaniline?
The IUPAC name of 2-(4-bromophenyl)sulfanyl-5-methylsulfonylaniline (CID 43448247) is 2-(4-bromophenyl)sulfanyl-5-methylsulfonylaniline.
What is the SMILES notation for 2-(4-bromophenyl)sulfanyl-5-methylsulfonylaniline?
The canonical SMILES for 2-(4-bromophenyl)sulfanyl-5-methylsulfonylaniline is CS(=O)(=O)c1ccc(Sc2ccc(Br)cc2)c(N)c1.
What is the InChIKey of 2-(4-bromophenyl)sulfanyl-5-methylsulfonylaniline?
The InChIKey is DKFVWJKCATWREY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrNO2S2/c1-19(16,17)11-6-7-13(12(15)8-11)18-10-4-2-9(14)3-5-10/h2-8H,15H2,1H3.
What are the key properties of 2-(4-bromophenyl)sulfanyl-5-methylsulfonylaniline?
2-(4-bromophenyl)sulfanyl-5-methylsulfonylaniline has a molecular weight of 358.28 g/mol, XLogP of 3.59, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)sulfanyl-5-methylsulfonylaniline is sourced from PubChem (CID 43448247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).