1-(2-bromoethyl)-4-[(2-methyl-1H-imidazol-5-yl)sulfonyl]piperazine

C10H17BrN4O2S — CID 80675816

IUPAC1-(2-bromoethyl)-4-[(2-methyl-1H-imidazol-5-yl)sulfonyl]piperazine
SMILESCc1ncc(S(=O)(=O)N2CCN(CCBr)CC2)[nH]1
InChIInChI=1S/C10H17BrN4O2S/c1-9-12-8-10(13-9)18(16,17)15-6-4-14(3-2-11)5-7-15/h8H,2-7H2,1H3,(H,12,13)
InChIKeyMCJQGTLMISXLOB-UHFFFAOYSA-N
MW337.24 g/mol
LogP0.42
Rot. Bonds4

About 1-(2-bromoethyl)-4-[(2-methyl-1H-imidazol-5-yl)sulfonyl]piperazine

1-(2-bromoethyl)-4-[(2-methyl-1H-imidazol-5-yl)sulfonyl]piperazine (PubChem CID 80675816) has the molecular formula C10H17BrN4O2S and a molecular weight of 337.24 g/mol. Its IUPAC name is 1-(2-bromoethyl)-4-[(2-methyl-1H-imidazol-5-yl)sulfonyl]piperazine.

Molecular Properties

Compound Name1-(2-bromoethyl)-4-[(2-methyl-1H-imidazol-5-yl)sulfonyl]piperazine
PubChem CID80675816
Molecular FormulaC10H17BrN4O2S
Molecular Weight337.24 g/mol
Exact Mass336.03
IUPAC Name1-(2-bromoethyl)-4-[(2-methyl-1H-imidazol-5-yl)sulfonyl]piperazine
SMILESCc1ncc(S(=O)(=O)N2CCN(CCBr)CC2)[nH]1
InChIInChI=1S/C10H17BrN4O2S/c1-9-12-8-10(13-9)18(16,17)15-6-4-14(3-2-11)5-7-15/h8H,2-7H2,1H3,(H,12,13)
InChIKeyMCJQGTLMISXLOB-UHFFFAOYSA-N
XLogP0.42
TPSA69.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.24
LogP ≤ 50.42
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 1-(2-bromoethyl)-4-[(2-methyl-1H-imidazol-5-yl)sulfonyl]piperazine?
The IUPAC name of 1-(2-bromoethyl)-4-[(2-methyl-1H-imidazol-5-yl)sulfonyl]piperazine (CID 80675816) is 1-(2-bromoethyl)-4-[(2-methyl-1H-imidazol-5-yl)sulfonyl]piperazine.
What is the SMILES notation for 1-(2-bromoethyl)-4-[(2-methyl-1H-imidazol-5-yl)sulfonyl]piperazine?
The canonical SMILES for 1-(2-bromoethyl)-4-[(2-methyl-1H-imidazol-5-yl)sulfonyl]piperazine is Cc1ncc(S(=O)(=O)N2CCN(CCBr)CC2)[nH]1.
What is the InChIKey of 1-(2-bromoethyl)-4-[(2-methyl-1H-imidazol-5-yl)sulfonyl]piperazine?
The InChIKey is MCJQGTLMISXLOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17BrN4O2S/c1-9-12-8-10(13-9)18(16,17)15-6-4-14(3-2-11)5-7-15/h8H,2-7H2,1H3,(H,12,13).
What are the key properties of 1-(2-bromoethyl)-4-[(2-methyl-1H-imidazol-5-yl)sulfonyl]piperazine?
1-(2-bromoethyl)-4-[(2-methyl-1H-imidazol-5-yl)sulfonyl]piperazine has a molecular weight of 337.24 g/mol, XLogP of 0.42, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromoethyl)-4-[(2-methyl-1H-imidazol-5-yl)sulfonyl]piperazine is sourced from PubChem (CID 80675816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).