2-bromo-N-(1H-imidazol-2-ylmethyl)-4-(methylaminomethyl)benzenesulfonamide

C12H15BrN4O2S — CID 106069259

IUPAC2-bromo-N-(1H-imidazol-2-ylmethyl)-4-(methylaminomethyl)benzenesulfonamide
SMILESCNCc1ccc(S(=O)(=O)NCc2ncc[nH]2)c(Br)c1
InChIInChI=1S/C12H15BrN4O2S/c1-14-7-9-2-3-11(10(13)6-9)20(18,19)17-8-12-15-4-5-16-12/h2-6,14,17H,7-8H2,1H3,(H,15,16)
InChIKeyREQJODMUIWNKGJ-UHFFFAOYSA-N
MW359.25 g/mol
LogP1.37
Rot. Bonds6

About 2-bromo-N-(1H-imidazol-2-ylmethyl)-4-(methylaminomethyl)benzenesulfonamide

2-bromo-N-(1H-imidazol-2-ylmethyl)-4-(methylaminomethyl)benzenesulfonamide (PubChem CID 106069259) has the molecular formula C12H15BrN4O2S and a molecular weight of 359.25 g/mol. Its IUPAC name is 2-bromo-N-(1H-imidazol-2-ylmethyl)-4-(methylaminomethyl)benzenesulfonamide.

Molecular Properties

Compound Name2-bromo-N-(1H-imidazol-2-ylmethyl)-4-(methylaminomethyl)benzenesulfonamide
PubChem CID106069259
Molecular FormulaC12H15BrN4O2S
Molecular Weight359.25 g/mol
Exact Mass358.01
IUPAC Name2-bromo-N-(1H-imidazol-2-ylmethyl)-4-(methylaminomethyl)benzenesulfonamide
SMILESCNCc1ccc(S(=O)(=O)NCc2ncc[nH]2)c(Br)c1
InChIInChI=1S/C12H15BrN4O2S/c1-14-7-9-2-3-11(10(13)6-9)20(18,19)17-8-12-15-4-5-16-12/h2-6,14,17H,7-8H2,1H3,(H,15,16)
InChIKeyREQJODMUIWNKGJ-UHFFFAOYSA-N
XLogP1.37
TPSA86.88 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.25
LogP ≤ 51.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-bromo-N-[2-(1H-imidazol-2-yl)ethyl]-4-(methylaminomethyl)benzenesulfonamide
CID 106085186
5-(aminomethyl)-3-bromo-N-(1H-imidazol-2-ylmethyl)-2-methylbenzenesulfonamide
CID 106069335
2,4-difluoro-N-(1H-imidazol-2-ylmethyl)-3-(methylaminomethyl)benzenesulfonamide
CID 106069224
2-bromo-N-[2-(1H-imidazol-5-yl)ethyl]-4-(methylaminomethyl)benzenesulfonamide
CID 106066538
2-bromo-4-(methylaminomethyl)-N-pentylbenzenesulfonamide
CID 106058201
2-bromo-4-(methylaminomethyl)-N-(2-propan-2-yloxyethyl)benzenesulfonamide
CID 106077493
2-bromo-4-(methylaminomethyl)-N-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]benzenesulfonamide
CID 106383993
2-bromo-N-(2-imidazol-1-ylethyl)-4-(methylaminomethyl)benzenesulfonamide
CID 106018081
3-bromo-N-(1H-imidazol-2-ylmethyl)benzenesulfonamide
CID 64531330
N-(1H-imidazol-2-ylmethyl)-2,5-dimethylthiophene-3-sulfonamide
CID 64531136
1-(3-bromo-4-methylphenyl)-N-(1H-imidazol-2-ylmethyl)methanamine
CID 105401529
4-(1H-imidazol-2-ylmethylsulfamoyl)-3-methoxybenzoic acid
CID 102694997

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(1H-imidazol-2-ylmethyl)-4-(methylaminomethyl)benzenesulfonamide?
The IUPAC name of 2-bromo-N-(1H-imidazol-2-ylmethyl)-4-(methylaminomethyl)benzenesulfonamide (CID 106069259) is 2-bromo-N-(1H-imidazol-2-ylmethyl)-4-(methylaminomethyl)benzenesulfonamide.
What is the SMILES notation for 2-bromo-N-(1H-imidazol-2-ylmethyl)-4-(methylaminomethyl)benzenesulfonamide?
The canonical SMILES for 2-bromo-N-(1H-imidazol-2-ylmethyl)-4-(methylaminomethyl)benzenesulfonamide is CNCc1ccc(S(=O)(=O)NCc2ncc[nH]2)c(Br)c1.
What is the InChIKey of 2-bromo-N-(1H-imidazol-2-ylmethyl)-4-(methylaminomethyl)benzenesulfonamide?
The InChIKey is REQJODMUIWNKGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN4O2S/c1-14-7-9-2-3-11(10(13)6-9)20(18,19)17-8-12-15-4-5-16-12/h2-6,14,17H,7-8H2,1H3,(H,15,16).
What are the key properties of 2-bromo-N-(1H-imidazol-2-ylmethyl)-4-(methylaminomethyl)benzenesulfonamide?
2-bromo-N-(1H-imidazol-2-ylmethyl)-4-(methylaminomethyl)benzenesulfonamide has a molecular weight of 359.25 g/mol, XLogP of 1.37, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-(1H-imidazol-2-ylmethyl)-4-(methylaminomethyl)benzenesulfonamide is sourced from PubChem (CID 106069259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).