N-[4-(bromomethyl)-5-chloro-2-fluorophenyl]sulfonylacetamide

C9H8BrClFNO3S — CID 145181745

IUPACN-[4-(bromomethyl)-5-chloro-2-fluorophenyl]sulfonylacetamide
SMILESCC(=O)NS(=O)(=O)c1cc(Cl)c(CBr)cc1F
InChIInChI=1S/C9H8BrClFNO3S/c1-5(14)13-17(15,16)9-3-7(11)6(4-10)2-8(9)12/h2-3H,4H2,1H3,(H,13,14)
InChIKeyGBGNREOAFNNUOA-UHFFFAOYSA-N
MW344.59 g/mol
LogP2.20
Rot. Bonds3

About N-[4-(bromomethyl)-5-chloro-2-fluorophenyl]sulfonylacetamide

N-[4-(bromomethyl)-5-chloro-2-fluorophenyl]sulfonylacetamide (PubChem CID 145181745) has the molecular formula C9H8BrClFNO3S and a molecular weight of 344.59 g/mol. Its IUPAC name is N-[4-(bromomethyl)-5-chloro-2-fluorophenyl]sulfonylacetamide.

Molecular Properties

Compound NameN-[4-(bromomethyl)-5-chloro-2-fluorophenyl]sulfonylacetamide
PubChem CID145181745
Molecular FormulaC9H8BrClFNO3S
Molecular Weight344.59 g/mol
Exact Mass342.91
IUPAC NameN-[4-(bromomethyl)-5-chloro-2-fluorophenyl]sulfonylacetamide
SMILESCC(=O)NS(=O)(=O)c1cc(Cl)c(CBr)cc1F
InChIInChI=1S/C9H8BrClFNO3S/c1-5(14)13-17(15,16)9-3-7(11)6(4-10)2-8(9)12/h2-3H,4H2,1H3,(H,13,14)
InChIKeyGBGNREOAFNNUOA-UHFFFAOYSA-N
XLogP2.20
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.59
LogP ≤ 52.20
H-Bond Donors ≤ 51
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 N-[4-(bromomethyl)-5-chloro-2-fluorophenyl]sulfonylacetamide?
The IUPAC name of N-[4-(bromomethyl)-5-chloro-2-fluorophenyl]sulfonylacetamide (CID 145181745) is N-[4-(bromomethyl)-5-chloro-2-fluorophenyl]sulfonylacetamide.
What is the SMILES notation for N-[4-(bromomethyl)-5-chloro-2-fluorophenyl]sulfonylacetamide?
The canonical SMILES for N-[4-(bromomethyl)-5-chloro-2-fluorophenyl]sulfonylacetamide is CC(=O)NS(=O)(=O)c1cc(Cl)c(CBr)cc1F.
What is the InChIKey of N-[4-(bromomethyl)-5-chloro-2-fluorophenyl]sulfonylacetamide?
The InChIKey is GBGNREOAFNNUOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrClFNO3S/c1-5(14)13-17(15,16)9-3-7(11)6(4-10)2-8(9)12/h2-3H,4H2,1H3,(H,13,14).
What are the key properties of N-[4-(bromomethyl)-5-chloro-2-fluorophenyl]sulfonylacetamide?
N-[4-(bromomethyl)-5-chloro-2-fluorophenyl]sulfonylacetamide has a molecular weight of 344.59 g/mol, XLogP of 2.20, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(bromomethyl)-5-chloro-2-fluorophenyl]sulfonylacetamide is sourced from PubChem (CID 145181745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).