1-[3-(bromomethyl)phenyl]sulfonyl-1,4-diazepane

C12H17BrN2O2S — CID 71650578

IUPAC1-[3-(bromomethyl)phenyl]sulfonyl-1,4-diazepane
SMILESO=S(=O)(c1cccc(CBr)c1)N1CCCNCC1
InChIInChI=1S/C12H17BrN2O2S/c13-10-11-3-1-4-12(9-11)18(16,17)15-7-2-5-14-6-8-15/h1,3-4,9,14H,2,5-8,10H2
InChIKeyPMMABPZHZPUQTN-UHFFFAOYSA-N
MW333.25 g/mol
LogP1.57
Rot. Bonds3

About 1-[3-(bromomethyl)phenyl]sulfonyl-1,4-diazepane

1-[3-(bromomethyl)phenyl]sulfonyl-1,4-diazepane (PubChem CID 71650578) has the molecular formula C12H17BrN2O2S and a molecular weight of 333.25 g/mol. Its IUPAC name is 1-[3-(bromomethyl)phenyl]sulfonyl-1,4-diazepane.

Molecular Properties

Compound Name1-[3-(bromomethyl)phenyl]sulfonyl-1,4-diazepane
PubChem CID71650578
Molecular FormulaC12H17BrN2O2S
Molecular Weight333.25 g/mol
Exact Mass332.02
IUPAC Name1-[3-(bromomethyl)phenyl]sulfonyl-1,4-diazepane
SMILESO=S(=O)(c1cccc(CBr)c1)N1CCCNCC1
InChIInChI=1S/C12H17BrN2O2S/c13-10-11-3-1-4-12(9-11)18(16,17)15-7-2-5-14-6-8-15/h1,3-4,9,14H,2,5-8,10H2
InChIKeyPMMABPZHZPUQTN-UHFFFAOYSA-N
XLogP1.57
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.25
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(3-phenylphenyl)sulfonyl-1,4-diazepane
CID 120999353
3-(1,4-diazepan-1-ylsulfonyl)benzoic acid
CID 61405195
3-(1,4-diazepan-1-ylsulfonyl)-N,N-dimethylbenzenesulfonamide
CID 119963222
1-[3-(1,4-diazepan-1-ylsulfonyl)phenyl]propan-1-one
CID 119963642
1-(3-ethoxyphenyl)sulfonyl-1,4-diazepane;hydrochloride
CID 120999396
1-[4-(1,4-diazepan-1-ylsulfonyl)phenyl]-N,N-dimethylmethanamine;hydrochloride
CID 120999364
1-(4-bromo-3-fluorophenyl)sulfonyl-1,4-diazepane;hydrochloride
CID 119963513
1-(3-propylphenyl)sulfonylpyrrolidine
CID 142264878
3-piperazin-1-ylsulfonylbenzoic acid
CID 18801880
1-(4-phenylphenyl)sulfonyl-1,4-diazepane
CID 119963549
1-(3-chloro-4-fluorophenyl)sulfonyl-1,4-diazepane
CID 43361733
N,N-dimethyl-3-piperazin-1-ylsulfonylbenzenesulfonamide
CID 119961539

Frequently Asked Questions

What is the IUPAC name of 1-[3-(bromomethyl)phenyl]sulfonyl-1,4-diazepane?
The IUPAC name of 1-[3-(bromomethyl)phenyl]sulfonyl-1,4-diazepane (CID 71650578) is 1-[3-(bromomethyl)phenyl]sulfonyl-1,4-diazepane.
What is the SMILES notation for 1-[3-(bromomethyl)phenyl]sulfonyl-1,4-diazepane?
The canonical SMILES for 1-[3-(bromomethyl)phenyl]sulfonyl-1,4-diazepane is O=S(=O)(c1cccc(CBr)c1)N1CCCNCC1.
What is the InChIKey of 1-[3-(bromomethyl)phenyl]sulfonyl-1,4-diazepane?
The InChIKey is PMMABPZHZPUQTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN2O2S/c13-10-11-3-1-4-12(9-11)18(16,17)15-7-2-5-14-6-8-15/h1,3-4,9,14H,2,5-8,10H2.
What are the key properties of 1-[3-(bromomethyl)phenyl]sulfonyl-1,4-diazepane?
1-[3-(bromomethyl)phenyl]sulfonyl-1,4-diazepane has a molecular weight of 333.25 g/mol, XLogP of 1.57, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(bromomethyl)phenyl]sulfonyl-1,4-diazepane is sourced from PubChem (CID 71650578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).