N-[[3-(bromomethyl)phenyl]methyl]-1-(oxolan-2-yl)methanesulfonamide

C13H18BrNO3S — CID 114298048

IUPACN-[[3-(bromomethyl)phenyl]methyl]-1-(oxolan-2-yl)methanesulfonamide
SMILESO=S(=O)(CC1CCCO1)NCc1cccc(CBr)c1
InChIInChI=1S/C13H18BrNO3S/c14-8-11-3-1-4-12(7-11)9-15-19(16,17)10-13-5-2-6-18-13/h1,3-4,7,13,15H,2,5-6,8-10H2
InChIKeyARZMQBXLDKEMRL-UHFFFAOYSA-N
MW348.26 g/mol
LogP2.18
Rot. Bonds6

About N-[[3-(bromomethyl)phenyl]methyl]-1-(oxolan-2-yl)methanesulfonamide

N-[[3-(bromomethyl)phenyl]methyl]-1-(oxolan-2-yl)methanesulfonamide (PubChem CID 114298048) has the molecular formula C13H18BrNO3S and a molecular weight of 348.26 g/mol. Its IUPAC name is N-[[3-(bromomethyl)phenyl]methyl]-1-(oxolan-2-yl)methanesulfonamide.

Molecular Properties

Compound NameN-[[3-(bromomethyl)phenyl]methyl]-1-(oxolan-2-yl)methanesulfonamide
PubChem CID114298048
Molecular FormulaC13H18BrNO3S
Molecular Weight348.26 g/mol
Exact Mass347.02
IUPAC NameN-[[3-(bromomethyl)phenyl]methyl]-1-(oxolan-2-yl)methanesulfonamide
SMILESO=S(=O)(CC1CCCO1)NCc1cccc(CBr)c1
InChIInChI=1S/C13H18BrNO3S/c14-8-11-3-1-4-12(7-11)9-15-19(16,17)10-13-5-2-6-18-13/h1,3-4,7,13,15H,2,5-6,8-10H2
InChIKeyARZMQBXLDKEMRL-UHFFFAOYSA-N
XLogP2.18
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.26
LogP ≤ 52.18
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

N-[(4-cyanophenyl)methyl]-1-(oxolan-2-yl)methanesulfonamide
CID 62733317
N-[2-(bromomethyl)phenyl]-1-(oxolan-2-yl)methanesulfonamide
CID 113271470
1-(oxolan-2-yl)-N-[3-[(propan-2-ylamino)methyl]phenyl]methanesulfonamide
CID 106911397
N-[(4-methyl-1,3-oxazol-5-yl)methyl]-1-(oxolan-2-yl)methanesulfonamide
CID 138018172
N-[3-(chloromethyl)phenyl]-1-(oxolan-2-yl)methanesulfonamide
CID 65033474
N-[[3-(bromomethyl)phenyl]methyl]-2-phenylethanesulfonamide
CID 114298015
1-[(2R)-oxan-2-yl]-N-[(1-phenylpyrazol-4-yl)methyl]methanesulfonamide
CID 95307548
N-[[(2R,3S)-2-(4-methylphenyl)oxan-3-yl]methyl]-1-[(2R)-oxan-2-yl]methanesulfonamide
CID 124731317
N-[2-(methylaminomethyl)phenyl]-1-(oxolan-2-yl)methanesulfonamide
CID 63247176
2-[2-[3-(bromomethyl)phenoxy]ethyl]oxolane
CID 65163188
N-[(4-aminocyclohexyl)methyl]-1-(oxolan-2-yl)methanesulfonamide
CID 106126336
N-(3-cyanophenyl)-1-(oxolan-2-yl)methanesulfonamide
CID 63247332

Frequently Asked Questions

What is the IUPAC name of N-[[3-(bromomethyl)phenyl]methyl]-1-(oxolan-2-yl)methanesulfonamide?
The IUPAC name of N-[[3-(bromomethyl)phenyl]methyl]-1-(oxolan-2-yl)methanesulfonamide (CID 114298048) is N-[[3-(bromomethyl)phenyl]methyl]-1-(oxolan-2-yl)methanesulfonamide.
What is the SMILES notation for N-[[3-(bromomethyl)phenyl]methyl]-1-(oxolan-2-yl)methanesulfonamide?
The canonical SMILES for N-[[3-(bromomethyl)phenyl]methyl]-1-(oxolan-2-yl)methanesulfonamide is O=S(=O)(CC1CCCO1)NCc1cccc(CBr)c1.
What is the InChIKey of N-[[3-(bromomethyl)phenyl]methyl]-1-(oxolan-2-yl)methanesulfonamide?
The InChIKey is ARZMQBXLDKEMRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO3S/c14-8-11-3-1-4-12(7-11)9-15-19(16,17)10-13-5-2-6-18-13/h1,3-4,7,13,15H,2,5-6,8-10H2.
What are the key properties of N-[[3-(bromomethyl)phenyl]methyl]-1-(oxolan-2-yl)methanesulfonamide?
N-[[3-(bromomethyl)phenyl]methyl]-1-(oxolan-2-yl)methanesulfonamide has a molecular weight of 348.26 g/mol, XLogP of 2.18, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(bromomethyl)phenyl]methyl]-1-(oxolan-2-yl)methanesulfonamide is sourced from PubChem (CID 114298048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).