2-bromo-4-(2-fluorophenyl)sulfonyl-5-methylaniline

C13H11BrFNO2S — CID 162391791

IUPAC2-bromo-4-(2-fluorophenyl)sulfonyl-5-methylaniline
SMILESCc1cc(N)c(Br)cc1S(=O)(=O)c1ccccc1F
InChIInChI=1S/C13H11BrFNO2S/c1-8-6-11(16)9(14)7-13(8)19(17,18)12-5-3-2-4-10(12)15/h2-7H,16H2,1H3
InChIKeyGZEJVLFBXZHONK-UHFFFAOYSA-N
MW344.21 g/mol
LogP3.31
Rot. Bonds2

About 2-bromo-4-(2-fluorophenyl)sulfonyl-5-methylaniline

2-bromo-4-(2-fluorophenyl)sulfonyl-5-methylaniline (PubChem CID 162391791) has the molecular formula C13H11BrFNO2S and a molecular weight of 344.21 g/mol. Its IUPAC name is 2-bromo-4-(2-fluorophenyl)sulfonyl-5-methylaniline.

Molecular Properties

Compound Name2-bromo-4-(2-fluorophenyl)sulfonyl-5-methylaniline
PubChem CID162391791
Molecular FormulaC13H11BrFNO2S
Molecular Weight344.21 g/mol
Exact Mass342.97
IUPAC Name2-bromo-4-(2-fluorophenyl)sulfonyl-5-methylaniline
SMILESCc1cc(N)c(Br)cc1S(=O)(=O)c1ccccc1F
InChIInChI=1S/C13H11BrFNO2S/c1-8-6-11(16)9(14)7-13(8)19(17,18)12-5-3-2-4-10(12)15/h2-7H,16H2,1H3
InChIKeyGZEJVLFBXZHONK-UHFFFAOYSA-N
XLogP3.31
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.21
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-4-(2-fluorophenyl)sulfonyl-5-methylaniline?
The IUPAC name of 2-bromo-4-(2-fluorophenyl)sulfonyl-5-methylaniline (CID 162391791) is 2-bromo-4-(2-fluorophenyl)sulfonyl-5-methylaniline.
What is the SMILES notation for 2-bromo-4-(2-fluorophenyl)sulfonyl-5-methylaniline?
The canonical SMILES for 2-bromo-4-(2-fluorophenyl)sulfonyl-5-methylaniline is Cc1cc(N)c(Br)cc1S(=O)(=O)c1ccccc1F.
What is the InChIKey of 2-bromo-4-(2-fluorophenyl)sulfonyl-5-methylaniline?
The InChIKey is GZEJVLFBXZHONK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrFNO2S/c1-8-6-11(16)9(14)7-13(8)19(17,18)12-5-3-2-4-10(12)15/h2-7H,16H2,1H3.
What are the key properties of 2-bromo-4-(2-fluorophenyl)sulfonyl-5-methylaniline?
2-bromo-4-(2-fluorophenyl)sulfonyl-5-methylaniline has a molecular weight of 344.21 g/mol, XLogP of 3.31, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-(2-fluorophenyl)sulfonyl-5-methylaniline is sourced from PubChem (CID 162391791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).