2,5-dibromo-N-(3-bromobutyl)benzenesulfonamide

C10H12Br3NO2S — CID 114297785

IUPAC2,5-dibromo-N-(3-bromobutyl)benzenesulfonamide
SMILESCC(Br)CCNS(=O)(=O)c1cc(Br)ccc1Br
InChIInChI=1S/C10H12Br3NO2S/c1-7(11)4-5-14-17(15,16)10-6-8(12)2-3-9(10)13/h2-3,6-7,14H,4-5H2,1H3
InChIKeyPABRQKDECQABSU-UHFFFAOYSA-N
MW449.99 g/mol
LogP3.66
Rot. Bonds5

About 2,5-dibromo-N-(3-bromobutyl)benzenesulfonamide

2,5-dibromo-N-(3-bromobutyl)benzenesulfonamide (PubChem CID 114297785) has the molecular formula C10H12Br3NO2S and a molecular weight of 449.99 g/mol. Its IUPAC name is 2,5-dibromo-N-(3-bromobutyl)benzenesulfonamide.

Molecular Properties

Compound Name2,5-dibromo-N-(3-bromobutyl)benzenesulfonamide
PubChem CID114297785
Molecular FormulaC10H12Br3NO2S
Molecular Weight449.99 g/mol
Exact Mass446.81
IUPAC Name2,5-dibromo-N-(3-bromobutyl)benzenesulfonamide
SMILESCC(Br)CCNS(=O)(=O)c1cc(Br)ccc1Br
InChIInChI=1S/C10H12Br3NO2S/c1-7(11)4-5-14-17(15,16)10-6-8(12)2-3-9(10)13/h2-3,6-7,14H,4-5H2,1H3
InChIKeyPABRQKDECQABSU-UHFFFAOYSA-N
XLogP3.66
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.99
LogP ≤ 53.66
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-(3-aminobutyl)-2,5-dibromobenzenesulfonamide
CID 55169700
2,5-dibromo-N-[2-[(2,5-dibromophenyl)sulfonylamino]ethyl]benzenesulfonamide
CID 100820102
2,5-dibromo-N-(3-chloropentyl)benzenesulfonamide
CID 113498030
2,5-dibromo-N-(3-methylsulfonylpropyl)benzenesulfonamide
CID 47350573
2,5-dibromo-N-(5-hydroxy-4-methylpentyl)benzenesulfonamide
CID 103858962
4-bromo-N-(3-bromobutyl)benzenesulfonamide
CID 114297752
2,5-dibromo-N-(4-bromo-2-methylbutyl)benzenesulfonamide
CID 114295168
2,5-dibromo-N-[2-(methylamino)propyl]benzenesulfonamide
CID 120824924
2,5-dibromo-N-[3-(ethylamino)propyl]benzenesulfonamide
CID 43606581
5-bromo-2-fluoro-N-(3-methylbutyl)benzenesulfonamide
CID 52821008
2,5-dibromo-N-[2-(methylamino)propyl]benzenesulfonamide;hydrochloride
CID 120824923
N-(3-bromobutyl)-2-methylbenzenesulfonamide
CID 114297703

Frequently Asked Questions

What is the IUPAC name of 2,5-dibromo-N-(3-bromobutyl)benzenesulfonamide?
The IUPAC name of 2,5-dibromo-N-(3-bromobutyl)benzenesulfonamide (CID 114297785) is 2,5-dibromo-N-(3-bromobutyl)benzenesulfonamide.
What is the SMILES notation for 2,5-dibromo-N-(3-bromobutyl)benzenesulfonamide?
The canonical SMILES for 2,5-dibromo-N-(3-bromobutyl)benzenesulfonamide is CC(Br)CCNS(=O)(=O)c1cc(Br)ccc1Br.
What is the InChIKey of 2,5-dibromo-N-(3-bromobutyl)benzenesulfonamide?
The InChIKey is PABRQKDECQABSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12Br3NO2S/c1-7(11)4-5-14-17(15,16)10-6-8(12)2-3-9(10)13/h2-3,6-7,14H,4-5H2,1H3.
What are the key properties of 2,5-dibromo-N-(3-bromobutyl)benzenesulfonamide?
2,5-dibromo-N-(3-bromobutyl)benzenesulfonamide has a molecular weight of 449.99 g/mol, XLogP of 3.66, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dibromo-N-(3-bromobutyl)benzenesulfonamide is sourced from PubChem (CID 114297785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).