2,5-dibromo-N-(3-imidazol-1-ylpropyl)-4-methylbenzenesulfonamide

C13H15Br2N3O2S — CID 81427897

IUPAC2,5-dibromo-N-(3-imidazol-1-ylpropyl)-4-methylbenzenesulfonamide
SMILESCc1cc(Br)c(S(=O)(=O)NCCCn2ccnc2)cc1Br
InChIInChI=1S/C13H15Br2N3O2S/c1-10-7-12(15)13(8-11(10)14)21(19,20)17-3-2-5-18-6-4-16-9-18/h4,6-9,17H,2-3,5H2,1H3
InChIKeyFFAZAPKTWCGSMN-UHFFFAOYSA-N
MW437.16 g/mol
LogP3.09
Rot. Bonds6

About 2,5-dibromo-N-(3-imidazol-1-ylpropyl)-4-methylbenzenesulfonamide

2,5-dibromo-N-(3-imidazol-1-ylpropyl)-4-methylbenzenesulfonamide (PubChem CID 81427897) has the molecular formula C13H15Br2N3O2S and a molecular weight of 437.16 g/mol. Its IUPAC name is 2,5-dibromo-N-(3-imidazol-1-ylpropyl)-4-methylbenzenesulfonamide.

Molecular Properties

Compound Name2,5-dibromo-N-(3-imidazol-1-ylpropyl)-4-methylbenzenesulfonamide
PubChem CID81427897
Molecular FormulaC13H15Br2N3O2S
Molecular Weight437.16 g/mol
Exact Mass434.93
IUPAC Name2,5-dibromo-N-(3-imidazol-1-ylpropyl)-4-methylbenzenesulfonamide
SMILESCc1cc(Br)c(S(=O)(=O)NCCCn2ccnc2)cc1Br
InChIInChI=1S/C13H15Br2N3O2S/c1-10-7-12(15)13(8-11(10)14)21(19,20)17-3-2-5-18-6-4-16-9-18/h4,6-9,17H,2-3,5H2,1H3
InChIKeyFFAZAPKTWCGSMN-UHFFFAOYSA-N
XLogP3.09
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.16
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(3-imidazol-1-ylpropyl)-2,5-dimethylbenzenesulfonamide
CID 2851956
5-amino-N-(3-imidazol-1-ylpropyl)-2,3-dimethylbenzenesulfonamide
CID 28993569
2-bromo-4-fluoro-N-(4-imidazol-1-ylbutyl)benzenesulfonamide
CID 61069449
2-bromo-N-(2-imidazol-1-ylethyl)-4-(methylaminomethyl)benzenesulfonamide
CID 106018081
N-(4-imidazol-1-ylbutyl)-3,4-dimethylbenzenesulfonamide
CID 110446607
5-bromo-2-chloro-N-(3-imidazol-1-ylpropyl)pyridine-3-sulfonamide
CID 61060719
5-(benzenesulfonyl)-N-(3-imidazol-1-ylpropyl)-2-methylbenzenesulfonamide
CID 25180445
N-(6-imidazol-1-ylhexyl)-3,4-dimethylbenzenesulfonamide
CID 110446613
5-(aminomethyl)-N-(3-imidazol-1-ylpropyl)-2-methylthiophene-3-sulfonamide
CID 106029787
5-(benzenesulfonyl)-N-(3-imidazol-1-ylpropyl)-2,3-dimethylbenzenesulfonamide
CID 57430295
5-(3,4-dichlorophenyl)sulfonyl-N-(3-imidazol-1-ylpropyl)-2-methylbenzenesulfonamide
CID 57430289
2,5-dibromo-N-(6-chlorohexyl)-4-methylbenzenesulfonamide
CID 107849088

Frequently Asked Questions

What is the IUPAC name of 2,5-dibromo-N-(3-imidazol-1-ylpropyl)-4-methylbenzenesulfonamide?
The IUPAC name of 2,5-dibromo-N-(3-imidazol-1-ylpropyl)-4-methylbenzenesulfonamide (CID 81427897) is 2,5-dibromo-N-(3-imidazol-1-ylpropyl)-4-methylbenzenesulfonamide.
What is the SMILES notation for 2,5-dibromo-N-(3-imidazol-1-ylpropyl)-4-methylbenzenesulfonamide?
The canonical SMILES for 2,5-dibromo-N-(3-imidazol-1-ylpropyl)-4-methylbenzenesulfonamide is Cc1cc(Br)c(S(=O)(=O)NCCCn2ccnc2)cc1Br.
What is the InChIKey of 2,5-dibromo-N-(3-imidazol-1-ylpropyl)-4-methylbenzenesulfonamide?
The InChIKey is FFAZAPKTWCGSMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15Br2N3O2S/c1-10-7-12(15)13(8-11(10)14)21(19,20)17-3-2-5-18-6-4-16-9-18/h4,6-9,17H,2-3,5H2,1H3.
What are the key properties of 2,5-dibromo-N-(3-imidazol-1-ylpropyl)-4-methylbenzenesulfonamide?
2,5-dibromo-N-(3-imidazol-1-ylpropyl)-4-methylbenzenesulfonamide has a molecular weight of 437.16 g/mol, XLogP of 3.09, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dibromo-N-(3-imidazol-1-ylpropyl)-4-methylbenzenesulfonamide is sourced from PubChem (CID 81427897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).