N-(2-bromo-2-phenylethyl)-1,2-dimethylimidazole-4-sulfonamide

C13H16BrN3O2S — CID 114295516

IUPACN-(2-bromo-2-phenylethyl)-1,2-dimethylimidazole-4-sulfonamide
SMILESCc1nc(S(=O)(=O)NCC(Br)c2ccccc2)cn1C
InChIInChI=1S/C13H16BrN3O2S/c1-10-16-13(9-17(10)2)20(18,19)15-8-12(14)11-6-4-3-5-7-11/h3-7,9,12,15H,8H2,1-2H3
InChIKeyGVAKXERGEVBSQI-UHFFFAOYSA-N
MW358.26 g/mol
LogP2.14
Rot. Bonds5

About N-(2-bromo-2-phenylethyl)-1,2-dimethylimidazole-4-sulfonamide

N-(2-bromo-2-phenylethyl)-1,2-dimethylimidazole-4-sulfonamide (PubChem CID 114295516) has the molecular formula C13H16BrN3O2S and a molecular weight of 358.26 g/mol. Its IUPAC name is N-(2-bromo-2-phenylethyl)-1,2-dimethylimidazole-4-sulfonamide.

Molecular Properties

Compound NameN-(2-bromo-2-phenylethyl)-1,2-dimethylimidazole-4-sulfonamide
PubChem CID114295516
Molecular FormulaC13H16BrN3O2S
Molecular Weight358.26 g/mol
Exact Mass357.01
IUPAC NameN-(2-bromo-2-phenylethyl)-1,2-dimethylimidazole-4-sulfonamide
SMILESCc1nc(S(=O)(=O)NCC(Br)c2ccccc2)cn1C
InChIInChI=1S/C13H16BrN3O2S/c1-10-16-13(9-17(10)2)20(18,19)15-8-12(14)11-6-4-3-5-7-11/h3-7,9,12,15H,8H2,1-2H3
InChIKeyGVAKXERGEVBSQI-UHFFFAOYSA-N
XLogP2.14
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.26
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-2-phenylethyl)-1,2-dimethylimidazole-4-sulfonamide?
The IUPAC name of N-(2-bromo-2-phenylethyl)-1,2-dimethylimidazole-4-sulfonamide (CID 114295516) is N-(2-bromo-2-phenylethyl)-1,2-dimethylimidazole-4-sulfonamide.
What is the SMILES notation for N-(2-bromo-2-phenylethyl)-1,2-dimethylimidazole-4-sulfonamide?
The canonical SMILES for N-(2-bromo-2-phenylethyl)-1,2-dimethylimidazole-4-sulfonamide is Cc1nc(S(=O)(=O)NCC(Br)c2ccccc2)cn1C.
What is the InChIKey of N-(2-bromo-2-phenylethyl)-1,2-dimethylimidazole-4-sulfonamide?
The InChIKey is GVAKXERGEVBSQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN3O2S/c1-10-16-13(9-17(10)2)20(18,19)15-8-12(14)11-6-4-3-5-7-11/h3-7,9,12,15H,8H2,1-2H3.
What are the key properties of N-(2-bromo-2-phenylethyl)-1,2-dimethylimidazole-4-sulfonamide?
N-(2-bromo-2-phenylethyl)-1,2-dimethylimidazole-4-sulfonamide has a molecular weight of 358.26 g/mol, XLogP of 2.14, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromo-2-phenylethyl)-1,2-dimethylimidazole-4-sulfonamide is sourced from PubChem (CID 114295516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).