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

C13H11Br2NO2S — CID 113271541

IUPAC4-bromo-N-[4-(bromomethyl)phenyl]benzenesulfonamide
SMILESO=S(=O)(Nc1ccc(CBr)cc1)c1ccc(Br)cc1
InChIInChI=1S/C13H11Br2NO2S/c14-9-10-1-5-12(6-2-10)16-19(17,18)13-7-3-11(15)4-8-13/h1-8,16H,9H2
InChIKeyHICVWLQYYUEKFP-UHFFFAOYSA-N
MW405.11 g/mol
LogP4.14
Rot. Bonds4

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

4-bromo-N-[4-(bromomethyl)phenyl]benzenesulfonamide (PubChem CID 113271541) has the molecular formula C13H11Br2NO2S and a molecular weight of 405.11 g/mol. Its IUPAC name is 4-bromo-N-[4-(bromomethyl)phenyl]benzenesulfonamide.

Molecular Properties

Compound Name4-bromo-N-[4-(bromomethyl)phenyl]benzenesulfonamide
PubChem CID113271541
Molecular FormulaC13H11Br2NO2S
Molecular Weight405.11 g/mol
Exact Mass402.89
IUPAC Name4-bromo-N-[4-(bromomethyl)phenyl]benzenesulfonamide
SMILESO=S(=O)(Nc1ccc(CBr)cc1)c1ccc(Br)cc1
InChIInChI=1S/C13H11Br2NO2S/c14-9-10-1-5-12(6-2-10)16-19(17,18)13-7-3-11(15)4-8-13/h1-8,16H,9H2
InChIKeyHICVWLQYYUEKFP-UHFFFAOYSA-N
XLogP4.14
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.11
LogP ≤ 54.14
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 4-bromo-N-[4-(bromomethyl)phenyl]benzenesulfonamide?
The IUPAC name of 4-bromo-N-[4-(bromomethyl)phenyl]benzenesulfonamide (CID 113271541) is 4-bromo-N-[4-(bromomethyl)phenyl]benzenesulfonamide.
What is the SMILES notation for 4-bromo-N-[4-(bromomethyl)phenyl]benzenesulfonamide?
The canonical SMILES for 4-bromo-N-[4-(bromomethyl)phenyl]benzenesulfonamide is O=S(=O)(Nc1ccc(CBr)cc1)c1ccc(Br)cc1.
What is the InChIKey of 4-bromo-N-[4-(bromomethyl)phenyl]benzenesulfonamide?
The InChIKey is HICVWLQYYUEKFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11Br2NO2S/c14-9-10-1-5-12(6-2-10)16-19(17,18)13-7-3-11(15)4-8-13/h1-8,16H,9H2.
What are the key properties of 4-bromo-N-[4-(bromomethyl)phenyl]benzenesulfonamide?
4-bromo-N-[4-(bromomethyl)phenyl]benzenesulfonamide has a molecular weight of 405.11 g/mol, XLogP of 4.14, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[4-(bromomethyl)phenyl]benzenesulfonamide is sourced from PubChem (CID 113271541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).