N-[4-(2-bromoethyl)phenyl]-5-fluoro-2-methylbenzenesulfonamide

C15H15BrFNO2S — CID 114296416

IUPACN-[4-(2-bromoethyl)phenyl]-5-fluoro-2-methylbenzenesulfonamide
SMILESCc1ccc(F)cc1S(=O)(=O)Nc1ccc(CCBr)cc1
InChIInChI=1S/C15H15BrFNO2S/c1-11-2-5-13(17)10-15(11)21(19,20)18-14-6-3-12(4-7-14)8-9-16/h2-7,10,18H,8-9H2,1H3
InChIKeyRSEDEHQAMGJPSY-UHFFFAOYSA-N
MW372.26 g/mol
LogP3.87
Rot. Bonds5

About N-[4-(2-bromoethyl)phenyl]-5-fluoro-2-methylbenzenesulfonamide

N-[4-(2-bromoethyl)phenyl]-5-fluoro-2-methylbenzenesulfonamide (PubChem CID 114296416) has the molecular formula C15H15BrFNO2S and a molecular weight of 372.26 g/mol. Its IUPAC name is N-[4-(2-bromoethyl)phenyl]-5-fluoro-2-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[4-(2-bromoethyl)phenyl]-5-fluoro-2-methylbenzenesulfonamide
PubChem CID114296416
Molecular FormulaC15H15BrFNO2S
Molecular Weight372.26 g/mol
Exact Mass371.00
IUPAC NameN-[4-(2-bromoethyl)phenyl]-5-fluoro-2-methylbenzenesulfonamide
SMILESCc1ccc(F)cc1S(=O)(=O)Nc1ccc(CCBr)cc1
InChIInChI=1S/C15H15BrFNO2S/c1-11-2-5-13(17)10-15(11)21(19,20)18-14-6-3-12(4-7-14)8-9-16/h2-7,10,18H,8-9H2,1H3
InChIKeyRSEDEHQAMGJPSY-UHFFFAOYSA-N
XLogP3.87
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 ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(2-bromoethyl)phenyl]-2,4-difluorobenzenesulfonamide
CID 114296387
5-fluoro-2-methyl-N-(4-methylsulfanylphenyl)benzenesulfonamide
CID 3600793
ethanol;5-fluoro-2-methyl-N-[4-(pyridin-4-ylmethyl)phenyl]benzenesulfonamide
CID 90485102
N-[4-(2-bromoethyl)phenyl]-3-fluorobenzenesulfonamide
CID 114296385
4-[(5-fluoro-2-methylphenyl)sulfonylamino]benzoate
CID 7040246
N-(3-amino-4-ethylphenyl)-5-fluoro-2-methylbenzenesulfonamide
CID 43551076
N-(3-bromopropyl)-5-fluoro-2-methylbenzenesulfonamide
CID 43167190
5-fluoro-N-(5-fluoro-2-methylphenyl)-2-methylbenzenesulfonamide
CID 47309539
5-amino-N-(4-ethylphenyl)-2-methylbenzenesulfonamide
CID 29285974
N-(4-fluorophenyl)-2-methyl-5-propan-2-ylbenzenesulfonamide
CID 6456729
N-(4-amino-3-chlorophenyl)-5-fluoro-2-methylbenzenesulfonamide
CID 43604420
2-bromo-4-fluoro-N-[4-(2-hydroxyethyl)phenyl]benzenesulfonamide
CID 61221276

Frequently Asked Questions

What is the IUPAC name of N-[4-(2-bromoethyl)phenyl]-5-fluoro-2-methylbenzenesulfonamide?
The IUPAC name of N-[4-(2-bromoethyl)phenyl]-5-fluoro-2-methylbenzenesulfonamide (CID 114296416) is N-[4-(2-bromoethyl)phenyl]-5-fluoro-2-methylbenzenesulfonamide.
What is the SMILES notation for N-[4-(2-bromoethyl)phenyl]-5-fluoro-2-methylbenzenesulfonamide?
The canonical SMILES for N-[4-(2-bromoethyl)phenyl]-5-fluoro-2-methylbenzenesulfonamide is Cc1ccc(F)cc1S(=O)(=O)Nc1ccc(CCBr)cc1.
What is the InChIKey of N-[4-(2-bromoethyl)phenyl]-5-fluoro-2-methylbenzenesulfonamide?
The InChIKey is RSEDEHQAMGJPSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrFNO2S/c1-11-2-5-13(17)10-15(11)21(19,20)18-14-6-3-12(4-7-14)8-9-16/h2-7,10,18H,8-9H2,1H3.
What are the key properties of N-[4-(2-bromoethyl)phenyl]-5-fluoro-2-methylbenzenesulfonamide?
N-[4-(2-bromoethyl)phenyl]-5-fluoro-2-methylbenzenesulfonamide has a molecular weight of 372.26 g/mol, XLogP of 3.87, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-bromoethyl)phenyl]-5-fluoro-2-methylbenzenesulfonamide is sourced from PubChem (CID 114296416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).