N-[2-bromo-2-(4-fluorophenyl)ethyl]-4-methylbenzenesulfonamide

C15H15BrFNO2S — CID 102480169

IUPACN-[2-bromo-2-(4-fluorophenyl)ethyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCC(Br)c2ccc(F)cc2)cc1
InChIInChI=1S/C15H15BrFNO2S/c1-11-2-8-14(9-3-11)21(19,20)18-10-15(16)12-4-6-13(17)7-5-12/h2-9,15,18H,10H2,1H3
InChIKeyQGIMGYBYAGIEAP-UHFFFAOYSA-N
MW372.26 g/mol
LogP3.55
Rot. Bonds5

About N-[2-bromo-2-(4-fluorophenyl)ethyl]-4-methylbenzenesulfonamide

N-[2-bromo-2-(4-fluorophenyl)ethyl]-4-methylbenzenesulfonamide (PubChem CID 102480169) has the molecular formula C15H15BrFNO2S and a molecular weight of 372.26 g/mol. Its IUPAC name is N-[2-bromo-2-(4-fluorophenyl)ethyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[2-bromo-2-(4-fluorophenyl)ethyl]-4-methylbenzenesulfonamide
PubChem CID102480169
Molecular FormulaC15H15BrFNO2S
Molecular Weight372.26 g/mol
Exact Mass371.00
IUPAC NameN-[2-bromo-2-(4-fluorophenyl)ethyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCC(Br)c2ccc(F)cc2)cc1
InChIInChI=1S/C15H15BrFNO2S/c1-11-2-8-14(9-3-11)21(19,20)18-10-15(16)12-4-6-13(17)7-5-12/h2-9,15,18H,10H2,1H3
InChIKeyQGIMGYBYAGIEAP-UHFFFAOYSA-N
XLogP3.55
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.26
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-bromo-2-(4-fluorophenyl)ethyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[2-bromo-2-(4-fluorophenyl)ethyl]-4-methylbenzenesulfonamide (CID 102480169) is N-[2-bromo-2-(4-fluorophenyl)ethyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[2-bromo-2-(4-fluorophenyl)ethyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[2-bromo-2-(4-fluorophenyl)ethyl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)NCC(Br)c2ccc(F)cc2)cc1.
What is the InChIKey of N-[2-bromo-2-(4-fluorophenyl)ethyl]-4-methylbenzenesulfonamide?
The InChIKey is QGIMGYBYAGIEAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrFNO2S/c1-11-2-8-14(9-3-11)21(19,20)18-10-15(16)12-4-6-13(17)7-5-12/h2-9,15,18H,10H2,1H3.
What are the key properties of N-[2-bromo-2-(4-fluorophenyl)ethyl]-4-methylbenzenesulfonamide?
N-[2-bromo-2-(4-fluorophenyl)ethyl]-4-methylbenzenesulfonamide has a molecular weight of 372.26 g/mol, XLogP of 3.55, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-bromo-2-(4-fluorophenyl)ethyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 102480169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).