4-(2-bromoacetyl)-N,N-diethylbenzenesulfonamide

C12H16BrNO3S — CID 818019

IUPAC4-(2-bromoacetyl)-N,N-diethylbenzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(C(=O)CBr)cc1
InChIInChI=1S/C12H16BrNO3S/c1-3-14(4-2)18(16,17)11-7-5-10(6-8-11)12(15)9-13/h5-8H,3-4,9H2,1-2H3
InChIKeyXSACATWDWOSQKU-UHFFFAOYSA-N
MW334.24 g/mol
LogP2.29
Rot. Bonds6

About 4-(2-bromoacetyl)-N,N-diethylbenzenesulfonamide

4-(2-bromoacetyl)-N,N-diethylbenzenesulfonamide (PubChem CID 818019) has the molecular formula C12H16BrNO3S and a molecular weight of 334.24 g/mol. Its IUPAC name is 4-(2-bromoacetyl)-N,N-diethylbenzenesulfonamide.

Molecular Properties

Compound Name4-(2-bromoacetyl)-N,N-diethylbenzenesulfonamide
PubChem CID818019
Molecular FormulaC12H16BrNO3S
Molecular Weight334.24 g/mol
Exact Mass333.00
IUPAC Name4-(2-bromoacetyl)-N,N-diethylbenzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(C(=O)CBr)cc1
InChIInChI=1S/C12H16BrNO3S/c1-3-14(4-2)18(16,17)11-7-5-10(6-8-11)12(15)9-13/h5-8H,3-4,9H2,1-2H3
InChIKeyXSACATWDWOSQKU-UHFFFAOYSA-N
XLogP2.29
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.24
LogP ≤ 52.29
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 4-(2-bromoacetyl)-N,N-diethylbenzenesulfonamide?
The IUPAC name of 4-(2-bromoacetyl)-N,N-diethylbenzenesulfonamide (CID 818019) is 4-(2-bromoacetyl)-N,N-diethylbenzenesulfonamide.
What is the SMILES notation for 4-(2-bromoacetyl)-N,N-diethylbenzenesulfonamide?
The canonical SMILES for 4-(2-bromoacetyl)-N,N-diethylbenzenesulfonamide is CCN(CC)S(=O)(=O)c1ccc(C(=O)CBr)cc1.
What is the InChIKey of 4-(2-bromoacetyl)-N,N-diethylbenzenesulfonamide?
The InChIKey is XSACATWDWOSQKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO3S/c1-3-14(4-2)18(16,17)11-7-5-10(6-8-11)12(15)9-13/h5-8H,3-4,9H2,1-2H3.
What are the key properties of 4-(2-bromoacetyl)-N,N-diethylbenzenesulfonamide?
4-(2-bromoacetyl)-N,N-diethylbenzenesulfonamide has a molecular weight of 334.24 g/mol, XLogP of 2.29, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bromoacetyl)-N,N-diethylbenzenesulfonamide is sourced from PubChem (CID 818019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).