N-(2-bromo-2-phenylethyl)-1-ethyl-2-methylimidazole-4-sulfonamide

C14H18BrN3O2S — CID 114295509

IUPACN-(2-bromo-2-phenylethyl)-1-ethyl-2-methylimidazole-4-sulfonamide
SMILESCCn1cc(S(=O)(=O)NCC(Br)c2ccccc2)nc1C
InChIInChI=1S/C14H18BrN3O2S/c1-3-18-10-14(17-11(18)2)21(19,20)16-9-13(15)12-7-5-4-6-8-12/h4-8,10,13,16H,3,9H2,1-2H3
InChIKeyQBNLUEFLPLUYMF-UHFFFAOYSA-N
MW372.29 g/mol
LogP2.63
Rot. Bonds6

About N-(2-bromo-2-phenylethyl)-1-ethyl-2-methylimidazole-4-sulfonamide

N-(2-bromo-2-phenylethyl)-1-ethyl-2-methylimidazole-4-sulfonamide (PubChem CID 114295509) has the molecular formula C14H18BrN3O2S and a molecular weight of 372.29 g/mol. Its IUPAC name is N-(2-bromo-2-phenylethyl)-1-ethyl-2-methylimidazole-4-sulfonamide.

Molecular Properties

Compound NameN-(2-bromo-2-phenylethyl)-1-ethyl-2-methylimidazole-4-sulfonamide
PubChem CID114295509
Molecular FormulaC14H18BrN3O2S
Molecular Weight372.29 g/mol
Exact Mass371.03
IUPAC NameN-(2-bromo-2-phenylethyl)-1-ethyl-2-methylimidazole-4-sulfonamide
SMILESCCn1cc(S(=O)(=O)NCC(Br)c2ccccc2)nc1C
InChIInChI=1S/C14H18BrN3O2S/c1-3-18-10-14(17-11(18)2)21(19,20)16-9-13(15)12-7-5-4-6-8-12/h4-8,10,13,16H,3,9H2,1-2H3
InChIKeyQBNLUEFLPLUYMF-UHFFFAOYSA-N
XLogP2.63
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.29
LogP ≤ 52.63
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-ethyl-2-methylimidazole-4-sulfonamide?
The IUPAC name of N-(2-bromo-2-phenylethyl)-1-ethyl-2-methylimidazole-4-sulfonamide (CID 114295509) is N-(2-bromo-2-phenylethyl)-1-ethyl-2-methylimidazole-4-sulfonamide.
What is the SMILES notation for N-(2-bromo-2-phenylethyl)-1-ethyl-2-methylimidazole-4-sulfonamide?
The canonical SMILES for N-(2-bromo-2-phenylethyl)-1-ethyl-2-methylimidazole-4-sulfonamide is CCn1cc(S(=O)(=O)NCC(Br)c2ccccc2)nc1C.
What is the InChIKey of N-(2-bromo-2-phenylethyl)-1-ethyl-2-methylimidazole-4-sulfonamide?
The InChIKey is QBNLUEFLPLUYMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrN3O2S/c1-3-18-10-14(17-11(18)2)21(19,20)16-9-13(15)12-7-5-4-6-8-12/h4-8,10,13,16H,3,9H2,1-2H3.
What are the key properties of N-(2-bromo-2-phenylethyl)-1-ethyl-2-methylimidazole-4-sulfonamide?
N-(2-bromo-2-phenylethyl)-1-ethyl-2-methylimidazole-4-sulfonamide has a molecular weight of 372.29 g/mol, XLogP of 2.63, 6 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-ethyl-2-methylimidazole-4-sulfonamide is sourced from PubChem (CID 114295509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).