N-benzyl-1-bromo-N-propan-2-ylmethanesulfonamide

C11H16BrNO2S — CID 83084025

IUPACN-benzyl-1-bromo-N-propan-2-ylmethanesulfonamide
SMILESCC(C)N(Cc1ccccc1)S(=O)(=O)CBr
InChIInChI=1S/C11H16BrNO2S/c1-10(2)13(16(14,15)9-12)8-11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3
InChIKeyXFUXDIZOFKYOKL-UHFFFAOYSA-N
MW306.22 g/mol
LogP2.58
Rot. Bonds5

About N-benzyl-1-bromo-N-propan-2-ylmethanesulfonamide

N-benzyl-1-bromo-N-propan-2-ylmethanesulfonamide (PubChem CID 83084025) has the molecular formula C11H16BrNO2S and a molecular weight of 306.22 g/mol. Its IUPAC name is N-benzyl-1-bromo-N-propan-2-ylmethanesulfonamide.

Molecular Properties

Compound NameN-benzyl-1-bromo-N-propan-2-ylmethanesulfonamide
PubChem CID83084025
Molecular FormulaC11H16BrNO2S
Molecular Weight306.22 g/mol
Exact Mass305.01
IUPAC NameN-benzyl-1-bromo-N-propan-2-ylmethanesulfonamide
SMILESCC(C)N(Cc1ccccc1)S(=O)(=O)CBr
InChIInChI=1S/C11H16BrNO2S/c1-10(2)13(16(14,15)9-12)8-11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3
InChIKeyXFUXDIZOFKYOKL-UHFFFAOYSA-N
XLogP2.58
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.22
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

N-benzyl-N-propan-2-ylbenzenesulfonamide
CID 2813484
N-benzyl-2,5-difluoro-N-propan-2-ylbenzenesulfonamide
CID 60516930
N-benzyl-N-propan-2-ylthiophene-2-sulfonamide
CID 2813900
N-benzyl-N-propan-2-ylmorpholine-4-sulfonamide
CID 110706002
1-(dibenzylamino)propane-2-sulfonic acid
CID 86077306
N-[(4-aminophenyl)methyl]-N-propan-2-ylethanesulfonamide
CID 43460051
N-benzyl-N-(2-bromoethyl)propan-2-amine
CID 61289329
(E)-N-benzyl-2-(4-methylphenyl)-N-propan-2-ylethenesulfonamide
CID 52697174
benzyl(sulfo)sulfamic acid
CID 54427947
1-bromo-N-(2-methylpropyl)-N-propan-2-ylmethanesulfonamide
CID 83084972
N-benzyl-3-methyl-1-phenyl-N-propan-2-ylpyrazole-4-sulfonamide
CID 42283152
N-benzyl-3-[(benzylamino)methyl]-N-propan-2-ylbenzenesulfonamide
CID 59826220

Frequently Asked Questions

What is the IUPAC name of N-benzyl-1-bromo-N-propan-2-ylmethanesulfonamide?
The IUPAC name of N-benzyl-1-bromo-N-propan-2-ylmethanesulfonamide (CID 83084025) is N-benzyl-1-bromo-N-propan-2-ylmethanesulfonamide.
What is the SMILES notation for N-benzyl-1-bromo-N-propan-2-ylmethanesulfonamide?
The canonical SMILES for N-benzyl-1-bromo-N-propan-2-ylmethanesulfonamide is CC(C)N(Cc1ccccc1)S(=O)(=O)CBr.
What is the InChIKey of N-benzyl-1-bromo-N-propan-2-ylmethanesulfonamide?
The InChIKey is XFUXDIZOFKYOKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BrNO2S/c1-10(2)13(16(14,15)9-12)8-11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3.
What are the key properties of N-benzyl-1-bromo-N-propan-2-ylmethanesulfonamide?
N-benzyl-1-bromo-N-propan-2-ylmethanesulfonamide has a molecular weight of 306.22 g/mol, XLogP of 2.58, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-1-bromo-N-propan-2-ylmethanesulfonamide is sourced from PubChem (CID 83084025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).