4-bromo-N-[4-(chloromethyl)oxan-4-yl]-2-fluorobenzenesulfonamide

C12H14BrClFNO3S — CID 106301378

IUPAC4-bromo-N-[4-(chloromethyl)oxan-4-yl]-2-fluorobenzenesulfonamide
SMILESO=S(=O)(NC1(CCl)CCOCC1)c1ccc(Br)cc1F
InChIInChI=1S/C12H14BrClFNO3S/c13-9-1-2-11(10(15)7-9)20(17,18)16-12(8-14)3-5-19-6-4-12/h1-2,7,16H,3-6,8H2
InChIKeyOTHGRWQNXIZAIT-UHFFFAOYSA-N
MW386.67 g/mol
LogP2.65
Rot. Bonds4

About 4-bromo-N-[4-(chloromethyl)oxan-4-yl]-2-fluorobenzenesulfonamide

4-bromo-N-[4-(chloromethyl)oxan-4-yl]-2-fluorobenzenesulfonamide (PubChem CID 106301378) has the molecular formula C12H14BrClFNO3S and a molecular weight of 386.67 g/mol. Its IUPAC name is 4-bromo-N-[4-(chloromethyl)oxan-4-yl]-2-fluorobenzenesulfonamide.

Molecular Properties

Compound Name4-bromo-N-[4-(chloromethyl)oxan-4-yl]-2-fluorobenzenesulfonamide
PubChem CID106301378
Molecular FormulaC12H14BrClFNO3S
Molecular Weight386.67 g/mol
Exact Mass384.96
IUPAC Name4-bromo-N-[4-(chloromethyl)oxan-4-yl]-2-fluorobenzenesulfonamide
SMILESO=S(=O)(NC1(CCl)CCOCC1)c1ccc(Br)cc1F
InChIInChI=1S/C12H14BrClFNO3S/c13-9-1-2-11(10(15)7-9)20(17,18)16-12(8-14)3-5-19-6-4-12/h1-2,7,16H,3-6,8H2
InChIKeyOTHGRWQNXIZAIT-UHFFFAOYSA-N
XLogP2.65
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.67
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-bromo-N-[4-(chloromethyl)oxan-4-yl]-2-fluorobenzenesulfonamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[4-(chloromethyl)oxan-4-yl]-2-fluorobenzenesulfonamide?
The IUPAC name of 4-bromo-N-[4-(chloromethyl)oxan-4-yl]-2-fluorobenzenesulfonamide (CID 106301378) is 4-bromo-N-[4-(chloromethyl)oxan-4-yl]-2-fluorobenzenesulfonamide.
What is the SMILES notation for 4-bromo-N-[4-(chloromethyl)oxan-4-yl]-2-fluorobenzenesulfonamide?
The canonical SMILES for 4-bromo-N-[4-(chloromethyl)oxan-4-yl]-2-fluorobenzenesulfonamide is O=S(=O)(NC1(CCl)CCOCC1)c1ccc(Br)cc1F.
What is the InChIKey of 4-bromo-N-[4-(chloromethyl)oxan-4-yl]-2-fluorobenzenesulfonamide?
The InChIKey is OTHGRWQNXIZAIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrClFNO3S/c13-9-1-2-11(10(15)7-9)20(17,18)16-12(8-14)3-5-19-6-4-12/h1-2,7,16H,3-6,8H2.
What are the key properties of 4-bromo-N-[4-(chloromethyl)oxan-4-yl]-2-fluorobenzenesulfonamide?
4-bromo-N-[4-(chloromethyl)oxan-4-yl]-2-fluorobenzenesulfonamide has a molecular weight of 386.67 g/mol, XLogP of 2.65, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[4-(chloromethyl)oxan-4-yl]-2-fluorobenzenesulfonamide is sourced from PubChem (CID 106301378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).