N-(2-bromoethyl)-N-cyclopentyl-1-ethyl-2-methylimidazole-4-sulfonamide

C13H22BrN3O2S — CID 80669052

IUPACN-(2-bromoethyl)-N-cyclopentyl-1-ethyl-2-methylimidazole-4-sulfonamide
SMILESCCn1cc(S(=O)(=O)N(CCBr)C2CCCC2)nc1C
InChIInChI=1S/C13H22BrN3O2S/c1-3-16-10-13(15-11(16)2)20(18,19)17(9-8-14)12-6-4-5-7-12/h10,12H,3-9H2,1-2H3
InChIKeyKSZQQYKUTSMNIV-UHFFFAOYSA-N
MW364.31 g/mol
LogP2.54
Rot. Bonds6

About N-(2-bromoethyl)-N-cyclopentyl-1-ethyl-2-methylimidazole-4-sulfonamide

N-(2-bromoethyl)-N-cyclopentyl-1-ethyl-2-methylimidazole-4-sulfonamide (PubChem CID 80669052) has the molecular formula C13H22BrN3O2S and a molecular weight of 364.31 g/mol. Its IUPAC name is N-(2-bromoethyl)-N-cyclopentyl-1-ethyl-2-methylimidazole-4-sulfonamide.

Molecular Properties

Compound NameN-(2-bromoethyl)-N-cyclopentyl-1-ethyl-2-methylimidazole-4-sulfonamide
PubChem CID80669052
Molecular FormulaC13H22BrN3O2S
Molecular Weight364.31 g/mol
Exact Mass363.06
IUPAC NameN-(2-bromoethyl)-N-cyclopentyl-1-ethyl-2-methylimidazole-4-sulfonamide
SMILESCCn1cc(S(=O)(=O)N(CCBr)C2CCCC2)nc1C
InChIInChI=1S/C13H22BrN3O2S/c1-3-16-10-13(15-11(16)2)20(18,19)17(9-8-14)12-6-4-5-7-12/h10,12H,3-9H2,1-2H3
InChIKeyKSZQQYKUTSMNIV-UHFFFAOYSA-N
XLogP2.54
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.31
LogP ≤ 52.54
H-Bond Donors ≤ 50
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-bromoethyl)-N-cyclopentyl-1-ethyl-2-methylimidazole-4-sulfonamide?
The IUPAC name of N-(2-bromoethyl)-N-cyclopentyl-1-ethyl-2-methylimidazole-4-sulfonamide (CID 80669052) is N-(2-bromoethyl)-N-cyclopentyl-1-ethyl-2-methylimidazole-4-sulfonamide.
What is the SMILES notation for N-(2-bromoethyl)-N-cyclopentyl-1-ethyl-2-methylimidazole-4-sulfonamide?
The canonical SMILES for N-(2-bromoethyl)-N-cyclopentyl-1-ethyl-2-methylimidazole-4-sulfonamide is CCn1cc(S(=O)(=O)N(CCBr)C2CCCC2)nc1C.
What is the InChIKey of N-(2-bromoethyl)-N-cyclopentyl-1-ethyl-2-methylimidazole-4-sulfonamide?
The InChIKey is KSZQQYKUTSMNIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22BrN3O2S/c1-3-16-10-13(15-11(16)2)20(18,19)17(9-8-14)12-6-4-5-7-12/h10,12H,3-9H2,1-2H3.
What are the key properties of N-(2-bromoethyl)-N-cyclopentyl-1-ethyl-2-methylimidazole-4-sulfonamide?
N-(2-bromoethyl)-N-cyclopentyl-1-ethyl-2-methylimidazole-4-sulfonamide has a molecular weight of 364.31 g/mol, XLogP of 2.54, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromoethyl)-N-cyclopentyl-1-ethyl-2-methylimidazole-4-sulfonamide is sourced from PubChem (CID 80669052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).