2-[(2-bromo-4-fluorophenyl)methylsulfonyl]-5-methylaniline

C14H13BrFNO2S — CID 81192579

IUPAC2-[(2-bromo-4-fluorophenyl)methylsulfonyl]-5-methylaniline
SMILESCc1ccc(S(=O)(=O)Cc2ccc(F)cc2Br)c(N)c1
InChIInChI=1S/C14H13BrFNO2S/c1-9-2-5-14(13(17)6-9)20(18,19)8-10-3-4-11(16)7-12(10)15/h2-7H,8,17H2,1H3
InChIKeyRWZKEGNVGVKXGZ-UHFFFAOYSA-N
MW358.23 g/mol
LogP3.45
Rot. Bonds3

About 2-[(2-bromo-4-fluorophenyl)methylsulfonyl]-5-methylaniline

2-[(2-bromo-4-fluorophenyl)methylsulfonyl]-5-methylaniline (PubChem CID 81192579) has the molecular formula C14H13BrFNO2S and a molecular weight of 358.23 g/mol. Its IUPAC name is 2-[(2-bromo-4-fluorophenyl)methylsulfonyl]-5-methylaniline.

Molecular Properties

Compound Name2-[(2-bromo-4-fluorophenyl)methylsulfonyl]-5-methylaniline
PubChem CID81192579
Molecular FormulaC14H13BrFNO2S
Molecular Weight358.23 g/mol
Exact Mass356.98
IUPAC Name2-[(2-bromo-4-fluorophenyl)methylsulfonyl]-5-methylaniline
SMILESCc1ccc(S(=O)(=O)Cc2ccc(F)cc2Br)c(N)c1
InChIInChI=1S/C14H13BrFNO2S/c1-9-2-5-14(13(17)6-9)20(18,19)8-10-3-4-11(16)7-12(10)15/h2-7H,8,17H2,1H3
InChIKeyRWZKEGNVGVKXGZ-UHFFFAOYSA-N
XLogP3.45
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.23
LogP ≤ 53.45
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-[(2-bromo-4-fluorophenyl)methylsulfonyl]-5-methylaniline?
The IUPAC name of 2-[(2-bromo-4-fluorophenyl)methylsulfonyl]-5-methylaniline (CID 81192579) is 2-[(2-bromo-4-fluorophenyl)methylsulfonyl]-5-methylaniline.
What is the SMILES notation for 2-[(2-bromo-4-fluorophenyl)methylsulfonyl]-5-methylaniline?
The canonical SMILES for 2-[(2-bromo-4-fluorophenyl)methylsulfonyl]-5-methylaniline is Cc1ccc(S(=O)(=O)Cc2ccc(F)cc2Br)c(N)c1.
What is the InChIKey of 2-[(2-bromo-4-fluorophenyl)methylsulfonyl]-5-methylaniline?
The InChIKey is RWZKEGNVGVKXGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrFNO2S/c1-9-2-5-14(13(17)6-9)20(18,19)8-10-3-4-11(16)7-12(10)15/h2-7H,8,17H2,1H3.
What are the key properties of 2-[(2-bromo-4-fluorophenyl)methylsulfonyl]-5-methylaniline?
2-[(2-bromo-4-fluorophenyl)methylsulfonyl]-5-methylaniline has a molecular weight of 358.23 g/mol, XLogP of 3.45, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-bromo-4-fluorophenyl)methylsulfonyl]-5-methylaniline is sourced from PubChem (CID 81192579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).