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

C12H16BrNO3S — CID 113271470

IUPACN-[2-(bromomethyl)phenyl]-1-(oxolan-2-yl)methanesulfonamide
SMILESO=S(=O)(CC1CCCO1)Nc1ccccc1CBr
InChIInChI=1S/C12H16BrNO3S/c13-8-10-4-1-2-6-12(10)14-18(15,16)9-11-5-3-7-17-11/h1-2,4,6,11,14H,3,5,7-9H2
InChIKeyXHJGAYGKXPCJHF-UHFFFAOYSA-N
MW334.24 g/mol
LogP2.50
Rot. Bonds5

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

N-[2-(bromomethyl)phenyl]-1-(oxolan-2-yl)methanesulfonamide (PubChem CID 113271470) has the molecular formula C12H16BrNO3S and a molecular weight of 334.24 g/mol. Its IUPAC name is N-[2-(bromomethyl)phenyl]-1-(oxolan-2-yl)methanesulfonamide.

Molecular Properties

Compound NameN-[2-(bromomethyl)phenyl]-1-(oxolan-2-yl)methanesulfonamide
PubChem CID113271470
Molecular FormulaC12H16BrNO3S
Molecular Weight334.24 g/mol
Exact Mass333.00
IUPAC NameN-[2-(bromomethyl)phenyl]-1-(oxolan-2-yl)methanesulfonamide
SMILESO=S(=O)(CC1CCCO1)Nc1ccccc1CBr
InChIInChI=1S/C12H16BrNO3S/c13-8-10-4-1-2-6-12(10)14-18(15,16)9-11-5-3-7-17-11/h1-2,4,6,11,14H,3,5,7-9H2
InChIKeyXHJGAYGKXPCJHF-UHFFFAOYSA-N
XLogP2.50
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.24
LogP ≤ 52.50
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-[2-(methylaminomethyl)phenyl]-1-(oxolan-2-yl)methanesulfonamide
CID 63247176
2-(oxolan-2-ylmethylsulfonylamino)benzenesulfonyl fluoride
CID 116814305
2-methyl-3-(oxolan-2-ylmethylsulfonylamino)benzenesulfonamide
CID 63247225
2-bromo-3-(oxolan-2-ylmethylsulfonylamino)benzoic acid
CID 154766964
N-[[3-(bromomethyl)phenyl]methyl]-1-(oxolan-2-yl)methanesulfonamide
CID 114298048
N-(4-amino-2-chlorophenyl)-1-(oxolan-2-yl)methanesulfonamide
CID 63246560
N-(2-hydroxy-4-methylphenyl)-1-(oxolan-2-yl)methanesulfonamide
CID 63247039
N-(2-chloro-4-iodophenyl)-1-(oxolan-2-yl)methanesulfonamide
CID 113238115
4-bromo-N'-hydroxy-2-(oxolan-2-ylmethylsulfonylamino)benzenecarboximidamide
CID 107800988
N-(4-amino-3-methylphenyl)-1-(oxolan-2-yl)methanesulfonamide
CID 63246840
4-(oxolan-2-ylmethylsulfonylamino)benzenesulfonamide
CID 63247383
4-chloro-3-(oxolan-2-ylmethylsulfonylamino)benzoic acid
CID 63246612

Frequently Asked Questions

What is the IUPAC name of N-[2-(bromomethyl)phenyl]-1-(oxolan-2-yl)methanesulfonamide?
The IUPAC name of N-[2-(bromomethyl)phenyl]-1-(oxolan-2-yl)methanesulfonamide (CID 113271470) is N-[2-(bromomethyl)phenyl]-1-(oxolan-2-yl)methanesulfonamide.
What is the SMILES notation for N-[2-(bromomethyl)phenyl]-1-(oxolan-2-yl)methanesulfonamide?
The canonical SMILES for N-[2-(bromomethyl)phenyl]-1-(oxolan-2-yl)methanesulfonamide is O=S(=O)(CC1CCCO1)Nc1ccccc1CBr.
What is the InChIKey of N-[2-(bromomethyl)phenyl]-1-(oxolan-2-yl)methanesulfonamide?
The InChIKey is XHJGAYGKXPCJHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO3S/c13-8-10-4-1-2-6-12(10)14-18(15,16)9-11-5-3-7-17-11/h1-2,4,6,11,14H,3,5,7-9H2.
What are the key properties of N-[2-(bromomethyl)phenyl]-1-(oxolan-2-yl)methanesulfonamide?
N-[2-(bromomethyl)phenyl]-1-(oxolan-2-yl)methanesulfonamide has a molecular weight of 334.24 g/mol, XLogP of 2.50, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(bromomethyl)phenyl]-1-(oxolan-2-yl)methanesulfonamide is sourced from PubChem (CID 113271470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).