N-(4-bromo-2-ethylbutyl)azepane-1-sulfonamide

C12H25BrN2O2S — CID 114298844

IUPACN-(4-bromo-2-ethylbutyl)azepane-1-sulfonamide
SMILESCCC(CCBr)CNS(=O)(=O)N1CCCCCC1
InChIInChI=1S/C12H25BrN2O2S/c1-2-12(7-8-13)11-14-18(16,17)15-9-5-3-4-6-10-15/h12,14H,2-11H2,1H3
InChIKeyBETAXWGFNJBDLE-UHFFFAOYSA-N
MW341.32 g/mol
LogP2.51
Rot. Bonds7

About N-(4-bromo-2-ethylbutyl)azepane-1-sulfonamide

N-(4-bromo-2-ethylbutyl)azepane-1-sulfonamide (PubChem CID 114298844) has the molecular formula C12H25BrN2O2S and a molecular weight of 341.32 g/mol. Its IUPAC name is N-(4-bromo-2-ethylbutyl)azepane-1-sulfonamide.

Molecular Properties

Compound NameN-(4-bromo-2-ethylbutyl)azepane-1-sulfonamide
PubChem CID114298844
Molecular FormulaC12H25BrN2O2S
Molecular Weight341.32 g/mol
Exact Mass340.08
IUPAC NameN-(4-bromo-2-ethylbutyl)azepane-1-sulfonamide
SMILESCCC(CCBr)CNS(=O)(=O)N1CCCCCC1
InChIInChI=1S/C12H25BrN2O2S/c1-2-12(7-8-13)11-14-18(16,17)15-9-5-3-4-6-10-15/h12,14H,2-11H2,1H3
InChIKeyBETAXWGFNJBDLE-UHFFFAOYSA-N
XLogP2.51
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.32
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(2-hydroxyethyl)pentyl]azepane-1-sulfonamide
CID 103836404
N-(4-hydroxy-2-methylbutyl)azepane-1-sulfonamide
CID 66107139
N-ethylazepane-1-sulfonamide
CID 43213421
N-(2-chloropropyl)pyrrolidine-1-sulfonamide
CID 65033458
N-(3-methyl-2-propan-2-ylbutyl)pyrrolidine-1-sulfonamide
CID 102912990
N-(3-bromobutyl)piperidine-1-sulfonamide
CID 114297689
N-[(3R)-3-aminobutyl]azepane-1-sulfonamide
CID 95037628
N-(2-bromo-4,4-dimethylpentyl)azepane-1-sulfonamide
CID 107158076
N-(4-amino-2-methylbutyl)pyrrolidine-1-sulfonamide
CID 66090218
N-(4-chloro-2-methylbutyl)pyrrolidine-1-sulfonamide
CID 66090656
3-[[(3-methylpiperidin-1-yl)sulfonylamino]methyl]pentanoic acid
CID 81066565
N-(3-amino-2-methylpropyl)pyrrolidine-1-sulfonamide
CID 62667987

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2-ethylbutyl)azepane-1-sulfonamide?
The IUPAC name of N-(4-bromo-2-ethylbutyl)azepane-1-sulfonamide (CID 114298844) is N-(4-bromo-2-ethylbutyl)azepane-1-sulfonamide.
What is the SMILES notation for N-(4-bromo-2-ethylbutyl)azepane-1-sulfonamide?
The canonical SMILES for N-(4-bromo-2-ethylbutyl)azepane-1-sulfonamide is CCC(CCBr)CNS(=O)(=O)N1CCCCCC1.
What is the InChIKey of N-(4-bromo-2-ethylbutyl)azepane-1-sulfonamide?
The InChIKey is BETAXWGFNJBDLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25BrN2O2S/c1-2-12(7-8-13)11-14-18(16,17)15-9-5-3-4-6-10-15/h12,14H,2-11H2,1H3.
What are the key properties of N-(4-bromo-2-ethylbutyl)azepane-1-sulfonamide?
N-(4-bromo-2-ethylbutyl)azepane-1-sulfonamide has a molecular weight of 341.32 g/mol, XLogP of 2.51, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-2-ethylbutyl)azepane-1-sulfonamide is sourced from PubChem (CID 114298844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).