N-(2-bromo-1-phenylethyl)azepane-1-sulfonamide

C14H21BrN2O2S — CID 114296872

IUPACN-(2-bromo-1-phenylethyl)azepane-1-sulfonamide
SMILESO=S(=O)(NC(CBr)c1ccccc1)N1CCCCCC1
InChIInChI=1S/C14H21BrN2O2S/c15-12-14(13-8-4-3-5-9-13)16-20(18,19)17-10-6-1-2-7-11-17/h3-5,8-9,14,16H,1-2,6-7,10-12H2
InChIKeySGSVTZFBHXLYJX-UHFFFAOYSA-N
MW361.31 g/mol
LogP2.83
Rot. Bonds5

About N-(2-bromo-1-phenylethyl)azepane-1-sulfonamide

N-(2-bromo-1-phenylethyl)azepane-1-sulfonamide (PubChem CID 114296872) has the molecular formula C14H21BrN2O2S and a molecular weight of 361.31 g/mol. Its IUPAC name is N-(2-bromo-1-phenylethyl)azepane-1-sulfonamide.

Molecular Properties

Compound NameN-(2-bromo-1-phenylethyl)azepane-1-sulfonamide
PubChem CID114296872
Molecular FormulaC14H21BrN2O2S
Molecular Weight361.31 g/mol
Exact Mass360.05
IUPAC NameN-(2-bromo-1-phenylethyl)azepane-1-sulfonamide
SMILESO=S(=O)(NC(CBr)c1ccccc1)N1CCCCCC1
InChIInChI=1S/C14H21BrN2O2S/c15-12-14(13-8-4-3-5-9-13)16-20(18,19)17-10-6-1-2-7-11-17/h3-5,8-9,14,16H,1-2,6-7,10-12H2
InChIKeySGSVTZFBHXLYJX-UHFFFAOYSA-N
XLogP2.83
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.31
LogP ≤ 52.83
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-hydroxy-1-phenylethyl)azepane-1-sulfonamide
CID 63183108
N-(2-amino-1-phenylethyl)pyrrolidine-1-sulfonamide
CID 61124934
N-[(1S)-2-morpholin-4-yl-1-phenylethyl]pyrrolidine-1-sulfonamide
CID 51872327
N-[(2R,3S)-1-hydroxy-3-phenylbutan-2-yl]azepane-1-sulfonamide
CID 97239368
N-(1-phenylpropyl)piperazine-1-sulfonamide
CID 62304382
N-[(1R)-2-hydroxy-1-phenylethyl]piperazine-1-sulfonamide
CID 107863412
N-(2-chloro-1-phenylethyl)-4-methylpiperidine-1-sulfonamide
CID 65030816
N-(2-phenyl-1-thiophen-2-ylethyl)pyrrolidine-1-sulfonamide
CID 176725551
1-[bromo(phenyl)methyl]sulfonylpiperidine
CID 69157308
N-[(1S)-3-methyl-1-pyridin-3-ylbutyl]pyrrolidine-1-sulfonamide
CID 125443435
N-benzylpiperidine-1-sulfonamide
CID 2989594
2-phenyl-3-(pyrrolidin-1-ylsulfonylamino)propanoic acid
CID 62883151

Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-1-phenylethyl)azepane-1-sulfonamide?
The IUPAC name of N-(2-bromo-1-phenylethyl)azepane-1-sulfonamide (CID 114296872) is N-(2-bromo-1-phenylethyl)azepane-1-sulfonamide.
What is the SMILES notation for N-(2-bromo-1-phenylethyl)azepane-1-sulfonamide?
The canonical SMILES for N-(2-bromo-1-phenylethyl)azepane-1-sulfonamide is O=S(=O)(NC(CBr)c1ccccc1)N1CCCCCC1.
What is the InChIKey of N-(2-bromo-1-phenylethyl)azepane-1-sulfonamide?
The InChIKey is SGSVTZFBHXLYJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrN2O2S/c15-12-14(13-8-4-3-5-9-13)16-20(18,19)17-10-6-1-2-7-11-17/h3-5,8-9,14,16H,1-2,6-7,10-12H2.
What are the key properties of N-(2-bromo-1-phenylethyl)azepane-1-sulfonamide?
N-(2-bromo-1-phenylethyl)azepane-1-sulfonamide has a molecular weight of 361.31 g/mol, XLogP of 2.83, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromo-1-phenylethyl)azepane-1-sulfonamide is sourced from PubChem (CID 114296872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).