2-bromo-N-[[4-(bromomethyl)phenyl]methyl]benzenesulfonamide

C14H13Br2NO2S — CID 107233934

IUPAC2-bromo-N-[[4-(bromomethyl)phenyl]methyl]benzenesulfonamide
SMILESO=S(=O)(NCc1ccc(CBr)cc1)c1ccccc1Br
InChIInChI=1S/C14H13Br2NO2S/c15-9-11-5-7-12(8-6-11)10-17-20(18,19)14-4-2-1-3-13(14)16/h1-8,17H,9-10H2
InChIKeyKGGQLSDYEVAQFO-UHFFFAOYSA-N
MW419.14 g/mol
LogP3.82
Rot. Bonds5

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

2-bromo-N-[[4-(bromomethyl)phenyl]methyl]benzenesulfonamide (PubChem CID 107233934) has the molecular formula C14H13Br2NO2S and a molecular weight of 419.14 g/mol. Its IUPAC name is 2-bromo-N-[[4-(bromomethyl)phenyl]methyl]benzenesulfonamide.

Molecular Properties

Compound Name2-bromo-N-[[4-(bromomethyl)phenyl]methyl]benzenesulfonamide
PubChem CID107233934
Molecular FormulaC14H13Br2NO2S
Molecular Weight419.14 g/mol
Exact Mass416.90
IUPAC Name2-bromo-N-[[4-(bromomethyl)phenyl]methyl]benzenesulfonamide
SMILESO=S(=O)(NCc1ccc(CBr)cc1)c1ccccc1Br
InChIInChI=1S/C14H13Br2NO2S/c15-9-11-5-7-12(8-6-11)10-17-20(18,19)14-4-2-1-3-13(14)16/h1-8,17H,9-10H2
InChIKeyKGGQLSDYEVAQFO-UHFFFAOYSA-N
XLogP3.82
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 ≤ 53.82
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-propan-2-ylphenyl)methyl]benzenesulfonamide
CID 61384326
methyl 4-[[(2-bromophenyl)sulfonylamino]methyl]benzoate
CID 55353323
2-bromo-N-[(2-bromophenyl)methyl]benzenesulfonamide
CID 25146907
2-bromo-N-(1H-pyrrol-3-ylmethyl)benzenesulfonamide
CID 114182139
2-bromo-N-[(1-methylpyrrol-3-yl)methyl]benzenesulfonamide
CID 113248637
2-bromo-N-[(6-methoxy-3-pyridinyl)methyl]benzenesulfonamide
CID 51320454
N-[(4-bromophenyl)methyl]-2-methylbenzenesulfonamide
CID 46203552
N-[(4-bromophenyl)methyl]-2-chlorobenzenesulfonamide
CID 61401064
2-bromo-N-[[4-(3-oxo-5-pyridin-3-ylpentyl)phenyl]methyl]benzenesulfonamide
CID 157053334
5-bromo-N-[[4-(bromomethyl)phenyl]methyl]-2-methylthiophene-3-sulfonamide
CID 107233929
3-[[(2-bromophenyl)sulfonylamino]methyl]benzenecarbothioamide
CID 62312234
2-bromo-N-(3-bromo-2,2-dimethylpropyl)benzenesulfonamide
CID 115365251

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[[4-(bromomethyl)phenyl]methyl]benzenesulfonamide?
The IUPAC name of 2-bromo-N-[[4-(bromomethyl)phenyl]methyl]benzenesulfonamide (CID 107233934) is 2-bromo-N-[[4-(bromomethyl)phenyl]methyl]benzenesulfonamide.
What is the SMILES notation for 2-bromo-N-[[4-(bromomethyl)phenyl]methyl]benzenesulfonamide?
The canonical SMILES for 2-bromo-N-[[4-(bromomethyl)phenyl]methyl]benzenesulfonamide is O=S(=O)(NCc1ccc(CBr)cc1)c1ccccc1Br.
What is the InChIKey of 2-bromo-N-[[4-(bromomethyl)phenyl]methyl]benzenesulfonamide?
The InChIKey is KGGQLSDYEVAQFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13Br2NO2S/c15-9-11-5-7-12(8-6-11)10-17-20(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-(bromomethyl)phenyl]methyl]benzenesulfonamide?
2-bromo-N-[[4-(bromomethyl)phenyl]methyl]benzenesulfonamide has a molecular weight of 419.14 g/mol, XLogP of 3.82, 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-(bromomethyl)phenyl]methyl]benzenesulfonamide is sourced from PubChem (CID 107233934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).