N-(2-bromopropyl)-2-ethyl-N-methyl-1H-imidazole-5-sulfonamide

C9H16BrN3O2S — CID 80666785

IUPACN-(2-bromopropyl)-2-ethyl-N-methyl-1H-imidazole-5-sulfonamide
SMILESCCc1ncc(S(=O)(=O)N(C)CC(C)Br)[nH]1
InChIInChI=1S/C9H16BrN3O2S/c1-4-8-11-5-9(12-8)16(14,15)13(3)6-7(2)10/h5,7H,4,6H2,1-3H3,(H,11,12)
InChIKeyHNKSZJAJJGQVSR-UHFFFAOYSA-N
MW310.22 g/mol
LogP1.38
Rot. Bonds5

About N-(2-bromopropyl)-2-ethyl-N-methyl-1H-imidazole-5-sulfonamide

N-(2-bromopropyl)-2-ethyl-N-methyl-1H-imidazole-5-sulfonamide (PubChem CID 80666785) has the molecular formula C9H16BrN3O2S and a molecular weight of 310.22 g/mol. Its IUPAC name is N-(2-bromopropyl)-2-ethyl-N-methyl-1H-imidazole-5-sulfonamide.

Molecular Properties

Compound NameN-(2-bromopropyl)-2-ethyl-N-methyl-1H-imidazole-5-sulfonamide
PubChem CID80666785
Molecular FormulaC9H16BrN3O2S
Molecular Weight310.22 g/mol
Exact Mass309.01
IUPAC NameN-(2-bromopropyl)-2-ethyl-N-methyl-1H-imidazole-5-sulfonamide
SMILESCCc1ncc(S(=O)(=O)N(C)CC(C)Br)[nH]1
InChIInChI=1S/C9H16BrN3O2S/c1-4-8-11-5-9(12-8)16(14,15)13(3)6-7(2)10/h5,7H,4,6H2,1-3H3,(H,11,12)
InChIKeyHNKSZJAJJGQVSR-UHFFFAOYSA-N
XLogP1.38
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.22
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-(2-bromopropyl)-2-ethyl-N-methyl-1H-imidazole-5-sulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(2-bromopropyl)-2-ethyl-N-methyl-1H-imidazole-5-sulfonamide?
The IUPAC name of N-(2-bromopropyl)-2-ethyl-N-methyl-1H-imidazole-5-sulfonamide (CID 80666785) is N-(2-bromopropyl)-2-ethyl-N-methyl-1H-imidazole-5-sulfonamide.
What is the SMILES notation for N-(2-bromopropyl)-2-ethyl-N-methyl-1H-imidazole-5-sulfonamide?
The canonical SMILES for N-(2-bromopropyl)-2-ethyl-N-methyl-1H-imidazole-5-sulfonamide is CCc1ncc(S(=O)(=O)N(C)CC(C)Br)[nH]1.
What is the InChIKey of N-(2-bromopropyl)-2-ethyl-N-methyl-1H-imidazole-5-sulfonamide?
The InChIKey is HNKSZJAJJGQVSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16BrN3O2S/c1-4-8-11-5-9(12-8)16(14,15)13(3)6-7(2)10/h5,7H,4,6H2,1-3H3,(H,11,12).
What are the key properties of N-(2-bromopropyl)-2-ethyl-N-methyl-1H-imidazole-5-sulfonamide?
N-(2-bromopropyl)-2-ethyl-N-methyl-1H-imidazole-5-sulfonamide has a molecular weight of 310.22 g/mol, XLogP of 1.38, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromopropyl)-2-ethyl-N-methyl-1H-imidazole-5-sulfonamide is sourced from PubChem (CID 80666785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).