1-(2-bromoethyl)-4-(1-ethyl-2-methylimidazol-4-yl)sulfonyl-1,4-diazepane

C13H23BrN4O2S — CID 80677456

IUPAC1-(2-bromoethyl)-4-(1-ethyl-2-methylimidazol-4-yl)sulfonyl-1,4-diazepane
SMILESCCn1cc(S(=O)(=O)N2CCCN(CCBr)CC2)nc1C
InChIInChI=1S/C13H23BrN4O2S/c1-3-17-11-13(15-12(17)2)21(19,20)18-7-4-6-16(8-5-14)9-10-18/h11H,3-10H2,1-2H3
InChIKeyNLFFDECRERPLER-UHFFFAOYSA-N
MW379.32 g/mol
LogP1.30
Rot. Bonds5

About 1-(2-bromoethyl)-4-(1-ethyl-2-methylimidazol-4-yl)sulfonyl-1,4-diazepane

1-(2-bromoethyl)-4-(1-ethyl-2-methylimidazol-4-yl)sulfonyl-1,4-diazepane (PubChem CID 80677456) has the molecular formula C13H23BrN4O2S and a molecular weight of 379.32 g/mol. Its IUPAC name is 1-(2-bromoethyl)-4-(1-ethyl-2-methylimidazol-4-yl)sulfonyl-1,4-diazepane.

Molecular Properties

Compound Name1-(2-bromoethyl)-4-(1-ethyl-2-methylimidazol-4-yl)sulfonyl-1,4-diazepane
PubChem CID80677456
Molecular FormulaC13H23BrN4O2S
Molecular Weight379.32 g/mol
Exact Mass378.07
IUPAC Name1-(2-bromoethyl)-4-(1-ethyl-2-methylimidazol-4-yl)sulfonyl-1,4-diazepane
SMILESCCn1cc(S(=O)(=O)N2CCCN(CCBr)CC2)nc1C
InChIInChI=1S/C13H23BrN4O2S/c1-3-17-11-13(15-12(17)2)21(19,20)18-7-4-6-16(8-5-14)9-10-18/h11H,3-10H2,1-2H3
InChIKeyNLFFDECRERPLER-UHFFFAOYSA-N
XLogP1.30
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.32
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3S,4R)-1-(1-ethyl-2-methylimidazol-4-yl)sulfonylpyrrolidine-3,4-diol
CID 79409931
[1-(1-ethyl-2-methylimidazol-4-yl)sulfonylpiperidin-3-yl]methanol
CID 62066251
1-[1-(1-ethyl-2-methylimidazol-4-yl)sulfonylpiperidin-3-yl]ethanone
CID 63846427
1-(2-methyl-1-propylimidazol-4-yl)sulfonylpiperidin-4-one
CID 55030484
1-(2-bromoethyl)-4-(4-methoxyphenyl)sulfonyl-1,4-diazepane
CID 80677457
2-[1-(1-ethyl-2-methylimidazol-4-yl)sulfonylpiperidin-3-yl]ethanol
CID 62357127
1-(1-ethyl-2-methylimidazol-4-yl)sulfonyl-3,5-dimethylpiperazine
CID 63873088
[1-(1-ethyl-2-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]methanamine
CID 62064992
(3R)-1-(1-ethyl-2-methylimidazol-4-yl)sulfonyl-3-methylpiperazine
CID 104974999
1-(1-ethyl-2-methylimidazol-4-yl)sulfonyl-N'-hydroxypiperidine-3-carboximidamide
CID 77041861
methyl (3S)-1-(1-ethyl-2-methylimidazol-4-yl)sulfonylpiperidine-3-carboxylate
CID 115536277
2-(bromomethyl)-4-(1-ethyl-2-methylimidazol-4-yl)sulfonyl-6-methylmorpholine
CID 102938081

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromoethyl)-4-(1-ethyl-2-methylimidazol-4-yl)sulfonyl-1,4-diazepane?
The IUPAC name of 1-(2-bromoethyl)-4-(1-ethyl-2-methylimidazol-4-yl)sulfonyl-1,4-diazepane (CID 80677456) is 1-(2-bromoethyl)-4-(1-ethyl-2-methylimidazol-4-yl)sulfonyl-1,4-diazepane.
What is the SMILES notation for 1-(2-bromoethyl)-4-(1-ethyl-2-methylimidazol-4-yl)sulfonyl-1,4-diazepane?
The canonical SMILES for 1-(2-bromoethyl)-4-(1-ethyl-2-methylimidazol-4-yl)sulfonyl-1,4-diazepane is CCn1cc(S(=O)(=O)N2CCCN(CCBr)CC2)nc1C.
What is the InChIKey of 1-(2-bromoethyl)-4-(1-ethyl-2-methylimidazol-4-yl)sulfonyl-1,4-diazepane?
The InChIKey is NLFFDECRERPLER-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23BrN4O2S/c1-3-17-11-13(15-12(17)2)21(19,20)18-7-4-6-16(8-5-14)9-10-18/h11H,3-10H2,1-2H3.
What are the key properties of 1-(2-bromoethyl)-4-(1-ethyl-2-methylimidazol-4-yl)sulfonyl-1,4-diazepane?
1-(2-bromoethyl)-4-(1-ethyl-2-methylimidazol-4-yl)sulfonyl-1,4-diazepane has a molecular weight of 379.32 g/mol, XLogP of 1.30, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromoethyl)-4-(1-ethyl-2-methylimidazol-4-yl)sulfonyl-1,4-diazepane is sourced from PubChem (CID 80677456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).