N-(2-bromo-2-phenylethyl)oxane-4-sulfonamide

C13H18BrNO3S — CID 113271345

IUPACN-(2-bromo-2-phenylethyl)oxane-4-sulfonamide
SMILESO=S(=O)(NCC(Br)c1ccccc1)C1CCOCC1
InChIInChI=1S/C13H18BrNO3S/c14-13(11-4-2-1-3-5-11)10-15-19(16,17)12-6-8-18-9-7-12/h1-5,12-13,15H,6-10H2
InChIKeyAVSQTYVDXDJUTL-UHFFFAOYSA-N
MW348.26 g/mol
LogP2.22
Rot. Bonds5

About N-(2-bromo-2-phenylethyl)oxane-4-sulfonamide

N-(2-bromo-2-phenylethyl)oxane-4-sulfonamide (PubChem CID 113271345) has the molecular formula C13H18BrNO3S and a molecular weight of 348.26 g/mol. Its IUPAC name is N-(2-bromo-2-phenylethyl)oxane-4-sulfonamide.

Molecular Properties

Compound NameN-(2-bromo-2-phenylethyl)oxane-4-sulfonamide
PubChem CID113271345
Molecular FormulaC13H18BrNO3S
Molecular Weight348.26 g/mol
Exact Mass347.02
IUPAC NameN-(2-bromo-2-phenylethyl)oxane-4-sulfonamide
SMILESO=S(=O)(NCC(Br)c1ccccc1)C1CCOCC1
InChIInChI=1S/C13H18BrNO3S/c14-13(11-4-2-1-3-5-11)10-15-19(16,17)12-6-8-18-9-7-12/h1-5,12-13,15H,6-10H2
InChIKeyAVSQTYVDXDJUTL-UHFFFAOYSA-N
XLogP2.22
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.26
LogP ≤ 52.22
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

(3S)-N-[2-(2-bromophenyl)ethyl]oxolane-3-sulfonamide
CID 97563235
N-[(2R)-2-benzyl-3-methylbutyl]oxane-4-sulfonamide
CID 99832812
N-[(2S)-1-(3-fluorophenyl)propan-2-yl]-1-(oxan-4-yl)methanesulfonamide
CID 100625473
N-benzyloxane-4-sulfonamide
CID 53484275
N-[(5-bromo-2-fluorophenyl)methyl]oxane-4-sulfonamide
CID 62049363
N-(2-bromo-2-phenylethyl)-4,4,4-trifluorobutane-1-sulfonamide
CID 83059296
N-[(2R)-1-(3-fluorophenyl)propan-2-yl]-1-(oxan-4-yl)methanesulfonamide
CID 100625455
1-(4-fluorophenyl)-N-(oxan-4-ylmethyl)methanesulfonamide
CID 110736451
N-[1-(3-fluorophenyl)propan-2-yl]-1-(oxan-4-yl)methanesulfonamide
CID 121514456
1-(4-fluorophenyl)-N-[2-(tetrahydro-2H-pyran-3-yl)ethyl]methanesulfonamide
CID 122567180
1-(4-fluorophenyl)-N-[2-[(3R)-oxan-3-yl]ethyl]methanesulfonamide
CID 125434821
1-(4-fluorophenyl)-N-[2-[(3S)-oxan-3-yl]ethyl]methanesulfonamide
CID 125434822

Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-2-phenylethyl)oxane-4-sulfonamide?
The IUPAC name of N-(2-bromo-2-phenylethyl)oxane-4-sulfonamide (CID 113271345) is N-(2-bromo-2-phenylethyl)oxane-4-sulfonamide.
What is the SMILES notation for N-(2-bromo-2-phenylethyl)oxane-4-sulfonamide?
The canonical SMILES for N-(2-bromo-2-phenylethyl)oxane-4-sulfonamide is O=S(=O)(NCC(Br)c1ccccc1)C1CCOCC1.
What is the InChIKey of N-(2-bromo-2-phenylethyl)oxane-4-sulfonamide?
The InChIKey is AVSQTYVDXDJUTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO3S/c14-13(11-4-2-1-3-5-11)10-15-19(16,17)12-6-8-18-9-7-12/h1-5,12-13,15H,6-10H2.
What are the key properties of N-(2-bromo-2-phenylethyl)oxane-4-sulfonamide?
N-(2-bromo-2-phenylethyl)oxane-4-sulfonamide has a molecular weight of 348.26 g/mol, XLogP of 2.22, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromo-2-phenylethyl)oxane-4-sulfonamide is sourced from PubChem (CID 113271345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).