5-amino-4-bromo-N-[1-(1H-imidazol-2-yl)ethyl]-2-methylbenzenesulfonamide

C12H15BrN4O2S — CID 114626241

IUPAC5-amino-4-bromo-N-[1-(1H-imidazol-2-yl)ethyl]-2-methylbenzenesulfonamide
SMILESCc1cc(Br)c(N)cc1S(=O)(=O)NC(C)c1ncc[nH]1
InChIInChI=1S/C12H15BrN4O2S/c1-7-5-9(13)10(14)6-11(7)20(18,19)17-8(2)12-15-3-4-16-12/h3-6,8,17H,14H2,1-2H3,(H,15,16)
InChIKeyHXEPMCQXPVQNPH-UHFFFAOYSA-N
MW359.25 g/mol
LogP2.10
Rot. Bonds4

About 5-amino-4-bromo-N-[1-(1H-imidazol-2-yl)ethyl]-2-methylbenzenesulfonamide

5-amino-4-bromo-N-[1-(1H-imidazol-2-yl)ethyl]-2-methylbenzenesulfonamide (PubChem CID 114626241) has the molecular formula C12H15BrN4O2S and a molecular weight of 359.25 g/mol. Its IUPAC name is 5-amino-4-bromo-N-[1-(1H-imidazol-2-yl)ethyl]-2-methylbenzenesulfonamide.

Molecular Properties

Compound Name5-amino-4-bromo-N-[1-(1H-imidazol-2-yl)ethyl]-2-methylbenzenesulfonamide
PubChem CID114626241
Molecular FormulaC12H15BrN4O2S
Molecular Weight359.25 g/mol
Exact Mass358.01
IUPAC Name5-amino-4-bromo-N-[1-(1H-imidazol-2-yl)ethyl]-2-methylbenzenesulfonamide
SMILESCc1cc(Br)c(N)cc1S(=O)(=O)NC(C)c1ncc[nH]1
InChIInChI=1S/C12H15BrN4O2S/c1-7-5-9(13)10(14)6-11(7)20(18,19)17-8(2)12-15-3-4-16-12/h3-6,8,17H,14H2,1-2H3,(H,15,16)
InChIKeyHXEPMCQXPVQNPH-UHFFFAOYSA-N
XLogP2.10
TPSA100.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.25
LogP ≤ 52.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-amino-4-bromo-2-fluoro-N-[1-(1H-imidazol-2-yl)ethyl]benzenesulfonamide
CID 116530663
2-amino-5-bromo-4-fluoro-N-[1-(1H-imidazol-2-yl)ethyl]benzenesulfonamide
CID 106492105
5-amino-4-bromo-2-methyl-N-(1-pyridin-2-ylethyl)benzenesulfonamide
CID 114625101
4-cyano-N-[1-(1H-imidazol-2-yl)ethyl]-2-methylbenzenesulfonamide
CID 106997384
N-[1-(1H-imidazol-2-yl)ethyl]-2-methyl-5-(methylaminomethyl)benzenesulfonamide
CID 106084997
3-(aminomethyl)-5-bromo-2-fluoro-N-[1-(1H-imidazol-2-yl)ethyl]benzenesulfonamide
CID 106085043
5-amino-4-bromo-2-methyl-N-(1-thiophen-2-ylethyl)benzenesulfonamide
CID 114625113
5-amino-4-bromo-N-but-3-yn-2-yl-2-methylbenzenesulfonamide
CID 114626339
5-amino-4-bromo-N-[1-(dimethylamino)propan-2-yl]-2-methylbenzenesulfonamide
CID 114626035
3-amino-5-fluoro-N-[1-(1H-imidazol-2-yl)ethyl]-4-methoxybenzenesulfonamide
CID 114626240
2-(aminomethyl)-N-[1-(1H-imidazol-2-yl)ethyl]-4-methylthiophene-3-sulfonamide
CID 106085015
3-(aminomethyl)-2,4-difluoro-N-[1-(1H-imidazol-2-yl)ethyl]benzenesulfonamide
CID 106085041

Frequently Asked Questions

What is the IUPAC name of 5-amino-4-bromo-N-[1-(1H-imidazol-2-yl)ethyl]-2-methylbenzenesulfonamide?
The IUPAC name of 5-amino-4-bromo-N-[1-(1H-imidazol-2-yl)ethyl]-2-methylbenzenesulfonamide (CID 114626241) is 5-amino-4-bromo-N-[1-(1H-imidazol-2-yl)ethyl]-2-methylbenzenesulfonamide.
What is the SMILES notation for 5-amino-4-bromo-N-[1-(1H-imidazol-2-yl)ethyl]-2-methylbenzenesulfonamide?
The canonical SMILES for 5-amino-4-bromo-N-[1-(1H-imidazol-2-yl)ethyl]-2-methylbenzenesulfonamide is Cc1cc(Br)c(N)cc1S(=O)(=O)NC(C)c1ncc[nH]1.
What is the InChIKey of 5-amino-4-bromo-N-[1-(1H-imidazol-2-yl)ethyl]-2-methylbenzenesulfonamide?
The InChIKey is HXEPMCQXPVQNPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN4O2S/c1-7-5-9(13)10(14)6-11(7)20(18,19)17-8(2)12-15-3-4-16-12/h3-6,8,17H,14H2,1-2H3,(H,15,16).
What are the key properties of 5-amino-4-bromo-N-[1-(1H-imidazol-2-yl)ethyl]-2-methylbenzenesulfonamide?
5-amino-4-bromo-N-[1-(1H-imidazol-2-yl)ethyl]-2-methylbenzenesulfonamide has a molecular weight of 359.25 g/mol, XLogP of 2.10, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-4-bromo-N-[1-(1H-imidazol-2-yl)ethyl]-2-methylbenzenesulfonamide is sourced from PubChem (CID 114626241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).