3-(2-bromoacetyl)-N,N-dimethylbenzenesulfonamide

C10H12BrNO3S — CID 46398768

IUPAC3-(2-bromoacetyl)-N,N-dimethylbenzenesulfonamide
SMILESCN(C)S(=O)(=O)c1cccc(C(=O)CBr)c1
InChIInChI=1S/C10H12BrNO3S/c1-12(2)16(14,15)9-5-3-4-8(6-9)10(13)7-11/h3-6H,7H2,1-2H3
InChIKeyPXAFAJVCQGGTPU-UHFFFAOYSA-N
MW306.18 g/mol
LogP1.51
Rot. Bonds4

About 3-(2-bromoacetyl)-N,N-dimethylbenzenesulfonamide

3-(2-bromoacetyl)-N,N-dimethylbenzenesulfonamide (PubChem CID 46398768) has the molecular formula C10H12BrNO3S and a molecular weight of 306.18 g/mol. Its IUPAC name is 3-(2-bromoacetyl)-N,N-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name3-(2-bromoacetyl)-N,N-dimethylbenzenesulfonamide
PubChem CID46398768
Molecular FormulaC10H12BrNO3S
Molecular Weight306.18 g/mol
Exact Mass304.97
IUPAC Name3-(2-bromoacetyl)-N,N-dimethylbenzenesulfonamide
SMILESCN(C)S(=O)(=O)c1cccc(C(=O)CBr)c1
InChIInChI=1S/C10H12BrNO3S/c1-12(2)16(14,15)9-5-3-4-8(6-9)10(13)7-11/h3-6H,7H2,1-2H3
InChIKeyPXAFAJVCQGGTPU-UHFFFAOYSA-N
XLogP1.51
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.18
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-bromoacetyl)-N,N-dimethylbenzenesulfonamide?
The IUPAC name of 3-(2-bromoacetyl)-N,N-dimethylbenzenesulfonamide (CID 46398768) is 3-(2-bromoacetyl)-N,N-dimethylbenzenesulfonamide.
What is the SMILES notation for 3-(2-bromoacetyl)-N,N-dimethylbenzenesulfonamide?
The canonical SMILES for 3-(2-bromoacetyl)-N,N-dimethylbenzenesulfonamide is CN(C)S(=O)(=O)c1cccc(C(=O)CBr)c1.
What is the InChIKey of 3-(2-bromoacetyl)-N,N-dimethylbenzenesulfonamide?
The InChIKey is PXAFAJVCQGGTPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrNO3S/c1-12(2)16(14,15)9-5-3-4-8(6-9)10(13)7-11/h3-6H,7H2,1-2H3.
What are the key properties of 3-(2-bromoacetyl)-N,N-dimethylbenzenesulfonamide?
3-(2-bromoacetyl)-N,N-dimethylbenzenesulfonamide has a molecular weight of 306.18 g/mol, XLogP of 1.51, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromoacetyl)-N,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 46398768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).