2-bromo-N-[4-(2-bromoethyl)phenyl]benzenesulfonamide

C14H13Br2NO2S — CID 114296440

IUPAC2-bromo-N-[4-(2-bromoethyl)phenyl]benzenesulfonamide
SMILESO=S(=O)(Nc1ccc(CCBr)cc1)c1ccccc1Br
InChIInChI=1S/C14H13Br2NO2S/c15-10-9-11-5-7-12(8-6-11)17-20(18,19)14-4-2-1-3-13(14)16/h1-8,17H,9-10H2
InChIKeyHJAUIJJXFHXRQI-UHFFFAOYSA-N
MW419.14 g/mol
LogP4.19
Rot. Bonds5

About 2-bromo-N-[4-(2-bromoethyl)phenyl]benzenesulfonamide

2-bromo-N-[4-(2-bromoethyl)phenyl]benzenesulfonamide (PubChem CID 114296440) has the molecular formula C14H13Br2NO2S and a molecular weight of 419.14 g/mol. Its IUPAC name is 2-bromo-N-[4-(2-bromoethyl)phenyl]benzenesulfonamide.

Molecular Properties

Compound Name2-bromo-N-[4-(2-bromoethyl)phenyl]benzenesulfonamide
PubChem CID114296440
Molecular FormulaC14H13Br2NO2S
Molecular Weight419.14 g/mol
Exact Mass416.90
IUPAC Name2-bromo-N-[4-(2-bromoethyl)phenyl]benzenesulfonamide
SMILESO=S(=O)(Nc1ccc(CCBr)cc1)c1ccccc1Br
InChIInChI=1S/C14H13Br2NO2S/c15-10-9-11-5-7-12(8-6-11)17-20(18,19)14-4-2-1-3-13(14)16/h1-8,17H,9-10H2
InChIKeyHJAUIJJXFHXRQI-UHFFFAOYSA-N
XLogP4.19
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.14
LogP ≤ 54.19
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

2-bromo-N-[4-(chloromethyl)phenyl]benzenesulfonamide
CID 65030964
2-bromo-N-(4-tert-butylphenyl)benzenesulfonamide
CID 3263186
N-[4-(2-bromoethyl)phenyl]-2,4-difluorobenzenesulfonamide
CID 114296387
N-[4-[(2-bromophenyl)sulfonylamino]phenyl]cyclopropanecarboxamide
CID 17459656
N-[4-(2-bromoethyl)phenyl]-2-methylpropane-2-sulfonamide
CID 114296474
N-[3-(aminomethyl)phenyl]-2-bromobenzenesulfonamide
CID 63254732
N-[4-(2-bromoethyl)phenyl]-5-fluoro-2-methylbenzenesulfonamide
CID 114296416
2-methyl-N-(4-propylphenyl)benzenesulfonamide
CID 62999654
2-chloro-N-[4-(2-chloroethyl)phenyl]benzenesulfonamide
CID 65031108
N-[4-(2-bromoethyl)phenyl]-3-fluorobenzenesulfonamide
CID 114296385
2-bromo-N-(2,6-dibromophenyl)benzenesulfonamide
CID 107602704
2-bromo-N-(2-ethylphenyl)benzenesulfonamide
CID 26949668

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[4-(2-bromoethyl)phenyl]benzenesulfonamide?
The IUPAC name of 2-bromo-N-[4-(2-bromoethyl)phenyl]benzenesulfonamide (CID 114296440) is 2-bromo-N-[4-(2-bromoethyl)phenyl]benzenesulfonamide.
What is the SMILES notation for 2-bromo-N-[4-(2-bromoethyl)phenyl]benzenesulfonamide?
The canonical SMILES for 2-bromo-N-[4-(2-bromoethyl)phenyl]benzenesulfonamide is O=S(=O)(Nc1ccc(CCBr)cc1)c1ccccc1Br.
What is the InChIKey of 2-bromo-N-[4-(2-bromoethyl)phenyl]benzenesulfonamide?
The InChIKey is HJAUIJJXFHXRQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13Br2NO2S/c15-10-9-11-5-7-12(8-6-11)17-20(18,19)14-4-2-1-3-13(14)16/h1-8,17H,9-10H2.
What are the key properties of 2-bromo-N-[4-(2-bromoethyl)phenyl]benzenesulfonamide?
2-bromo-N-[4-(2-bromoethyl)phenyl]benzenesulfonamide has a molecular weight of 419.14 g/mol, XLogP of 4.19, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[4-(2-bromoethyl)phenyl]benzenesulfonamide is sourced from PubChem (CID 114296440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).