N-(2-bromo-4,4-dimethylpentyl)azepane-1-sulfonamide

C13H27BrN2O2S — CID 107158076

IUPACN-(2-bromo-4,4-dimethylpentyl)azepane-1-sulfonamide
SMILESCC(C)(C)CC(Br)CNS(=O)(=O)N1CCCCCC1
InChIInChI=1S/C13H27BrN2O2S/c1-13(2,3)10-12(14)11-15-19(17,18)16-8-6-4-5-7-9-16/h12,15H,4-11H2,1-3H3
InChIKeyFMWBCFZCMMCHGA-UHFFFAOYSA-N
MW355.34 g/mol
LogP2.90
Rot. Bonds5

About N-(2-bromo-4,4-dimethylpentyl)azepane-1-sulfonamide

N-(2-bromo-4,4-dimethylpentyl)azepane-1-sulfonamide (PubChem CID 107158076) has the molecular formula C13H27BrN2O2S and a molecular weight of 355.34 g/mol. Its IUPAC name is N-(2-bromo-4,4-dimethylpentyl)azepane-1-sulfonamide.

Molecular Properties

Compound NameN-(2-bromo-4,4-dimethylpentyl)azepane-1-sulfonamide
PubChem CID107158076
Molecular FormulaC13H27BrN2O2S
Molecular Weight355.34 g/mol
Exact Mass354.10
IUPAC NameN-(2-bromo-4,4-dimethylpentyl)azepane-1-sulfonamide
SMILESCC(C)(C)CC(Br)CNS(=O)(=O)N1CCCCCC1
InChIInChI=1S/C13H27BrN2O2S/c1-13(2,3)10-12(14)11-15-19(17,18)16-8-6-4-5-7-9-16/h12,15H,4-11H2,1-3H3
InChIKeyFMWBCFZCMMCHGA-UHFFFAOYSA-N
XLogP2.90
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.34
LogP ≤ 52.90
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-bromo-4,4-dimethylpentyl)pyrrolidine-1-sulfonamide
CID 107158123
N-(2-bromo-4,4-dimethylpentyl)morpholine-4-sulfonamide
CID 107158136
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-ethylazepane-1-sulfonamide
CID 43213421
N-(3-bromo-4-methoxybutyl)pyrrolidine-1-sulfonamide
CID 106245632
N-(4-bromo-2-ethylbutyl)azepane-1-sulfonamide
CID 114298844
N-[2-methyl-3-(methylamino)propyl]pyrrolidine-1-sulfonamide
CID 115302890
N-(3-amino-2-methylpropyl)pyrrolidine-1-sulfonamide
CID 62667987
N-(4-hydroxy-2-methylbutyl)azepane-1-sulfonamide
CID 66107139
N-(2-chloro-4-methylpentyl)piperidine-1-sulfonamide
CID 107158249

Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-4,4-dimethylpentyl)azepane-1-sulfonamide?
The IUPAC name of N-(2-bromo-4,4-dimethylpentyl)azepane-1-sulfonamide (CID 107158076) is N-(2-bromo-4,4-dimethylpentyl)azepane-1-sulfonamide.
What is the SMILES notation for N-(2-bromo-4,4-dimethylpentyl)azepane-1-sulfonamide?
The canonical SMILES for N-(2-bromo-4,4-dimethylpentyl)azepane-1-sulfonamide is CC(C)(C)CC(Br)CNS(=O)(=O)N1CCCCCC1.
What is the InChIKey of N-(2-bromo-4,4-dimethylpentyl)azepane-1-sulfonamide?
The InChIKey is FMWBCFZCMMCHGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27BrN2O2S/c1-13(2,3)10-12(14)11-15-19(17,18)16-8-6-4-5-7-9-16/h12,15H,4-11H2,1-3H3.
What are the key properties of N-(2-bromo-4,4-dimethylpentyl)azepane-1-sulfonamide?
N-(2-bromo-4,4-dimethylpentyl)azepane-1-sulfonamide has a molecular weight of 355.34 g/mol, XLogP of 2.90, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromo-4,4-dimethylpentyl)azepane-1-sulfonamide is sourced from PubChem (CID 107158076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).