N-[4-(2-bromoacetyl)phenyl]butane-1-sulfonamide

C12H16BrNO3S — CID 11142206

IUPACN-[4-(2-bromoacetyl)phenyl]butane-1-sulfonamide
SMILESCCCCS(=O)(=O)Nc1ccc(C(=O)CBr)cc1
InChIInChI=1S/C12H16BrNO3S/c1-2-3-8-18(16,17)14-11-6-4-10(5-7-11)12(15)9-13/h4-7,14H,2-3,8-9H2,1H3
InChIKeyVPACVIVSYKSBPO-UHFFFAOYSA-N
MW334.24 g/mol
LogP2.81
Rot. Bonds7

About N-[4-(2-bromoacetyl)phenyl]butane-1-sulfonamide

N-[4-(2-bromoacetyl)phenyl]butane-1-sulfonamide (PubChem CID 11142206) has the molecular formula C12H16BrNO3S and a molecular weight of 334.24 g/mol. Its IUPAC name is N-[4-(2-bromoacetyl)phenyl]butane-1-sulfonamide.

Molecular Properties

Compound NameN-[4-(2-bromoacetyl)phenyl]butane-1-sulfonamide
PubChem CID11142206
Molecular FormulaC12H16BrNO3S
Molecular Weight334.24 g/mol
Exact Mass333.00
IUPAC NameN-[4-(2-bromoacetyl)phenyl]butane-1-sulfonamide
SMILESCCCCS(=O)(=O)Nc1ccc(C(=O)CBr)cc1
InChIInChI=1S/C12H16BrNO3S/c1-2-3-8-18(16,17)14-11-6-4-10(5-7-11)12(15)9-13/h4-7,14H,2-3,8-9H2,1H3
InChIKeyVPACVIVSYKSBPO-UHFFFAOYSA-N
XLogP2.81
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.24
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-[4-(2-bromoacetyl)phenyl]butane-1-sulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(4-acetylphenyl)-4-methylbenzene-1-sulfonamide
CID 563797
N-(3-acetylphenyl)methanesulfonamide
CID 706824
N-(4-acetylphenyl)benzenesulfonamide
CID 682447
N-(4-acetylphenyl)methanesulfonamide
CID 684083
N-(4-benzoylphenyl)ethanesulfonamide
CID 837238
4-Methanesulfonamidobenzamide
CID 961874
1-Butanesulfonamide, N-(4-acetylphenyl)-
CID 22774797
N-[3-(2-bromoacetyl)phenyl]methanesulfonamide
CID 11346858
N-(4-acetylphenyl)-3-methylbenzenesulfonamide
CID 889998
N-(4-acetylphenyl)-1-phenylmethanesulfonamide
CID 871369
4'-Aminophenacyl bromide
CID 11367874
4-(Methylsulfonylamino)benzaldehyde
CID 18925355

Frequently Asked Questions

What is the IUPAC name of N-[4-(2-bromoacetyl)phenyl]butane-1-sulfonamide?
The IUPAC name of N-[4-(2-bromoacetyl)phenyl]butane-1-sulfonamide (CID 11142206) is N-[4-(2-bromoacetyl)phenyl]butane-1-sulfonamide.
What is the SMILES notation for N-[4-(2-bromoacetyl)phenyl]butane-1-sulfonamide?
The canonical SMILES for N-[4-(2-bromoacetyl)phenyl]butane-1-sulfonamide is CCCCS(=O)(=O)Nc1ccc(C(=O)CBr)cc1.
What is the InChIKey of N-[4-(2-bromoacetyl)phenyl]butane-1-sulfonamide?
The InChIKey is VPACVIVSYKSBPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO3S/c1-2-3-8-18(16,17)14-11-6-4-10(5-7-11)12(15)9-13/h4-7,14H,2-3,8-9H2,1H3.
What are the key properties of N-[4-(2-bromoacetyl)phenyl]butane-1-sulfonamide?
N-[4-(2-bromoacetyl)phenyl]butane-1-sulfonamide has a molecular weight of 334.24 g/mol, XLogP of 2.81, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-bromoacetyl)phenyl]butane-1-sulfonamide is sourced from PubChem (CID 11142206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).