4-(3-bromopyrrolidin-1-yl)sulfonyl-1,2-dimethylimidazole

C9H14BrN3O2S — CID 80667755

IUPAC4-(3-bromopyrrolidin-1-yl)sulfonyl-1,2-dimethylimidazole
SMILESCc1nc(S(=O)(=O)N2CCC(Br)C2)cn1C
InChIInChI=1S/C9H14BrN3O2S/c1-7-11-9(6-12(7)2)16(14,15)13-4-3-8(10)5-13/h6,8H,3-5H2,1-2H3
InChIKeyRTUJXMNPSWVHEN-UHFFFAOYSA-N
MW308.20 g/mol
LogP0.89
Rot. Bonds2

About 4-(3-bromopyrrolidin-1-yl)sulfonyl-1,2-dimethylimidazole

4-(3-bromopyrrolidin-1-yl)sulfonyl-1,2-dimethylimidazole (PubChem CID 80667755) has the molecular formula C9H14BrN3O2S and a molecular weight of 308.20 g/mol. Its IUPAC name is 4-(3-bromopyrrolidin-1-yl)sulfonyl-1,2-dimethylimidazole.

Molecular Properties

Compound Name4-(3-bromopyrrolidin-1-yl)sulfonyl-1,2-dimethylimidazole
PubChem CID80667755
Molecular FormulaC9H14BrN3O2S
Molecular Weight308.20 g/mol
Exact Mass307.00
IUPAC Name4-(3-bromopyrrolidin-1-yl)sulfonyl-1,2-dimethylimidazole
SMILESCc1nc(S(=O)(=O)N2CCC(Br)C2)cn1C
InChIInChI=1S/C9H14BrN3O2S/c1-7-11-9(6-12(7)2)16(14,15)13-4-3-8(10)5-13/h6,8H,3-5H2,1-2H3
InChIKeyRTUJXMNPSWVHEN-UHFFFAOYSA-N
XLogP0.89
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.20
LogP ≤ 50.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-(3-bromopyrrolidin-1-yl)sulfonyl-1,2-dimethylimidazole 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 4-(3-bromopyrrolidin-1-yl)sulfonyl-1,2-dimethylimidazole?
The IUPAC name of 4-(3-bromopyrrolidin-1-yl)sulfonyl-1,2-dimethylimidazole (CID 80667755) is 4-(3-bromopyrrolidin-1-yl)sulfonyl-1,2-dimethylimidazole.
What is the SMILES notation for 4-(3-bromopyrrolidin-1-yl)sulfonyl-1,2-dimethylimidazole?
The canonical SMILES for 4-(3-bromopyrrolidin-1-yl)sulfonyl-1,2-dimethylimidazole is Cc1nc(S(=O)(=O)N2CCC(Br)C2)cn1C.
What is the InChIKey of 4-(3-bromopyrrolidin-1-yl)sulfonyl-1,2-dimethylimidazole?
The InChIKey is RTUJXMNPSWVHEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14BrN3O2S/c1-7-11-9(6-12(7)2)16(14,15)13-4-3-8(10)5-13/h6,8H,3-5H2,1-2H3.
What are the key properties of 4-(3-bromopyrrolidin-1-yl)sulfonyl-1,2-dimethylimidazole?
4-(3-bromopyrrolidin-1-yl)sulfonyl-1,2-dimethylimidazole has a molecular weight of 308.20 g/mol, XLogP of 0.89, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromopyrrolidin-1-yl)sulfonyl-1,2-dimethylimidazole is sourced from PubChem (CID 80667755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).