2,5-dibromo-N-(5-hydroxy-4-methylpentyl)benzenesulfonamide

C12H17Br2NO3S — CID 103858962

IUPAC2,5-dibromo-N-(5-hydroxy-4-methylpentyl)benzenesulfonamide
SMILESCC(CO)CCCNS(=O)(=O)c1cc(Br)ccc1Br
InChIInChI=1S/C12H17Br2NO3S/c1-9(8-16)3-2-6-15-19(17,18)12-7-10(13)4-5-11(12)14/h4-5,7,9,15-16H,2-3,6,8H2,1H3
InChIKeyPUBAXQYSBLVKJW-UHFFFAOYSA-N
MW415.15 g/mol
LogP2.90
Rot. Bonds7

About 2,5-dibromo-N-(5-hydroxy-4-methylpentyl)benzenesulfonamide

2,5-dibromo-N-(5-hydroxy-4-methylpentyl)benzenesulfonamide (PubChem CID 103858962) has the molecular formula C12H17Br2NO3S and a molecular weight of 415.15 g/mol. Its IUPAC name is 2,5-dibromo-N-(5-hydroxy-4-methylpentyl)benzenesulfonamide.

Molecular Properties

Compound Name2,5-dibromo-N-(5-hydroxy-4-methylpentyl)benzenesulfonamide
PubChem CID103858962
Molecular FormulaC12H17Br2NO3S
Molecular Weight415.15 g/mol
Exact Mass412.93
IUPAC Name2,5-dibromo-N-(5-hydroxy-4-methylpentyl)benzenesulfonamide
SMILESCC(CO)CCCNS(=O)(=O)c1cc(Br)ccc1Br
InChIInChI=1S/C12H17Br2NO3S/c1-9(8-16)3-2-6-15-19(17,18)12-7-10(13)4-5-11(12)14/h4-5,7,9,15-16H,2-3,6,8H2,1H3
InChIKeyPUBAXQYSBLVKJW-UHFFFAOYSA-N
XLogP2.90
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.15
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-3-[(5-hydroxy-4-methylpentyl)sulfamoyl]benzoic acid
CID 106155936
4-bromo-2-fluoro-N-(5-hydroxy-4-methylpentyl)benzenesulfonamide
CID 104919371
2,5-dibromo-N-(3-bromobutyl)benzenesulfonamide
CID 114297785
2,5-dibromo-N-[2-[(2,5-dibromophenyl)sulfonylamino]ethyl]benzenesulfonamide
CID 100820102
N-(3-aminobutyl)-2,5-dibromobenzenesulfonamide
CID 55169700
2,5-dibromo-N-(3-methylsulfonylpropyl)benzenesulfonamide
CID 47350573
2,5-dibromo-N-[3-(ethylamino)propyl]benzenesulfonamide
CID 43606581
2,5-dibromo-N-(3-chloropentyl)benzenesulfonamide
CID 113498030
2,5-dibromo-N-(4-bromo-2-methylbutyl)benzenesulfonamide
CID 114295168
3-bromo-N-(5-hydroxy-4-methylpentyl)thiophene-2-sulfonamide
CID 103858901
2,5-dibromo-N-(1-hydroxy-4-methylpentan-2-yl)benzenesulfonamide
CID 61246459
N-(5-hydroxy-4-methylpentyl)naphthalene-1-sulfonamide
CID 103858821

Frequently Asked Questions

What is the IUPAC name of 2,5-dibromo-N-(5-hydroxy-4-methylpentyl)benzenesulfonamide?
The IUPAC name of 2,5-dibromo-N-(5-hydroxy-4-methylpentyl)benzenesulfonamide (CID 103858962) is 2,5-dibromo-N-(5-hydroxy-4-methylpentyl)benzenesulfonamide.
What is the SMILES notation for 2,5-dibromo-N-(5-hydroxy-4-methylpentyl)benzenesulfonamide?
The canonical SMILES for 2,5-dibromo-N-(5-hydroxy-4-methylpentyl)benzenesulfonamide is CC(CO)CCCNS(=O)(=O)c1cc(Br)ccc1Br.
What is the InChIKey of 2,5-dibromo-N-(5-hydroxy-4-methylpentyl)benzenesulfonamide?
The InChIKey is PUBAXQYSBLVKJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17Br2NO3S/c1-9(8-16)3-2-6-15-19(17,18)12-7-10(13)4-5-11(12)14/h4-5,7,9,15-16H,2-3,6,8H2,1H3.
What are the key properties of 2,5-dibromo-N-(5-hydroxy-4-methylpentyl)benzenesulfonamide?
2,5-dibromo-N-(5-hydroxy-4-methylpentyl)benzenesulfonamide has a molecular weight of 415.15 g/mol, XLogP of 2.90, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dibromo-N-(5-hydroxy-4-methylpentyl)benzenesulfonamide is sourced from PubChem (CID 103858962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).