2-bromo-N-(3-bromo-4-methoxybutyl)benzenesulfonamide

C11H15Br2NO3S — CID 106245635

IUPAC2-bromo-N-(3-bromo-4-methoxybutyl)benzenesulfonamide
SMILESCOCC(Br)CCNS(=O)(=O)c1ccccc1Br
InChIInChI=1S/C11H15Br2NO3S/c1-17-8-9(12)6-7-14-18(15,16)11-5-3-2-4-10(11)13/h2-5,9,14H,6-8H2,1H3
InChIKeyOEHODDMODGNTLE-UHFFFAOYSA-N
MW401.12 g/mol
LogP2.53
Rot. Bonds7

About 2-bromo-N-(3-bromo-4-methoxybutyl)benzenesulfonamide

2-bromo-N-(3-bromo-4-methoxybutyl)benzenesulfonamide (PubChem CID 106245635) has the molecular formula C11H15Br2NO3S and a molecular weight of 401.12 g/mol. Its IUPAC name is 2-bromo-N-(3-bromo-4-methoxybutyl)benzenesulfonamide.

Molecular Properties

Compound Name2-bromo-N-(3-bromo-4-methoxybutyl)benzenesulfonamide
PubChem CID106245635
Molecular FormulaC11H15Br2NO3S
Molecular Weight401.12 g/mol
Exact Mass398.91
IUPAC Name2-bromo-N-(3-bromo-4-methoxybutyl)benzenesulfonamide
SMILESCOCC(Br)CCNS(=O)(=O)c1ccccc1Br
InChIInChI=1S/C11H15Br2NO3S/c1-17-8-9(12)6-7-14-18(15,16)11-5-3-2-4-10(11)13/h2-5,9,14H,6-8H2,1H3
InChIKeyOEHODDMODGNTLE-UHFFFAOYSA-N
XLogP2.53
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.12
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-N-[2-(2-methoxyethylamino)ethyl]benzenesulfonamide;hydrochloride
CID 120717320
2-bromo-N-[3-(2-methoxyethoxy)propyl]benzenesulfonamide
CID 47121896
2-bromo-N-[4-(2-methoxyethoxy)butyl]benzenesulfonamide
CID 115600011
2-bromo-N-(5-chloro-4-methylpentyl)benzenesulfonamide
CID 106158915
N-(3-bromo-4-methoxybutyl)-3,4-difluorobenzenesulfonamide
CID 114163474
N-(2-bromo-3-methoxypropyl)naphthalene-1-sulfonamide
CID 114795672
2-bromo-N-[2-(2-methylprop-2-enoxy)ethyl]benzenesulfonamide
CID 115698735
2-bromo-N-[2-(methylsulfamoyl)ethyl]benzenesulfonamide
CID 102675926
2-bromo-N-[2-(diethylamino)ethyl]benzenesulfonamide
CID 8716607
2-bromo-N-[2-(ethylamino)ethyl]benzenesulfonamide;hydrochloride
CID 119973933
2-bromo-N-[3-(2-chloroethoxy)propyl]benzenesulfonamide
CID 114171204
N-(3-bromo-4-methoxybutyl)propane-2-sulfonamide
CID 106245719

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(3-bromo-4-methoxybutyl)benzenesulfonamide?
The IUPAC name of 2-bromo-N-(3-bromo-4-methoxybutyl)benzenesulfonamide (CID 106245635) is 2-bromo-N-(3-bromo-4-methoxybutyl)benzenesulfonamide.
What is the SMILES notation for 2-bromo-N-(3-bromo-4-methoxybutyl)benzenesulfonamide?
The canonical SMILES for 2-bromo-N-(3-bromo-4-methoxybutyl)benzenesulfonamide is COCC(Br)CCNS(=O)(=O)c1ccccc1Br.
What is the InChIKey of 2-bromo-N-(3-bromo-4-methoxybutyl)benzenesulfonamide?
The InChIKey is OEHODDMODGNTLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15Br2NO3S/c1-17-8-9(12)6-7-14-18(15,16)11-5-3-2-4-10(11)13/h2-5,9,14H,6-8H2,1H3.
What are the key properties of 2-bromo-N-(3-bromo-4-methoxybutyl)benzenesulfonamide?
2-bromo-N-(3-bromo-4-methoxybutyl)benzenesulfonamide has a molecular weight of 401.12 g/mol, XLogP of 2.53, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-(3-bromo-4-methoxybutyl)benzenesulfonamide is sourced from PubChem (CID 106245635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).