2-bromo-4-fluoro-N-methyl-N-(thiolan-3-yl)benzenesulfonamide

C11H13BrFNO2S2 — CID 54921693

IUPAC2-bromo-4-fluoro-N-methyl-N-(thiolan-3-yl)benzenesulfonamide
SMILESCN(C1CCSC1)S(=O)(=O)c1ccc(F)cc1Br
InChIInChI=1S/C11H13BrFNO2S2/c1-14(9-4-5-17-7-9)18(15,16)11-3-2-8(13)6-10(11)12/h2-3,6,9H,4-5,7H2,1H3
InChIKeyFCTKRINYALZKIR-UHFFFAOYSA-N
MW354.27 g/mol
LogP2.71
Rot. Bonds3

About 2-bromo-4-fluoro-N-methyl-N-(thiolan-3-yl)benzenesulfonamide

2-bromo-4-fluoro-N-methyl-N-(thiolan-3-yl)benzenesulfonamide (PubChem CID 54921693) has the molecular formula C11H13BrFNO2S2 and a molecular weight of 354.27 g/mol. Its IUPAC name is 2-bromo-4-fluoro-N-methyl-N-(thiolan-3-yl)benzenesulfonamide.

Molecular Properties

Compound Name2-bromo-4-fluoro-N-methyl-N-(thiolan-3-yl)benzenesulfonamide
PubChem CID54921693
Molecular FormulaC11H13BrFNO2S2
Molecular Weight354.27 g/mol
Exact Mass352.96
IUPAC Name2-bromo-4-fluoro-N-methyl-N-(thiolan-3-yl)benzenesulfonamide
SMILESCN(C1CCSC1)S(=O)(=O)c1ccc(F)cc1Br
InChIInChI=1S/C11H13BrFNO2S2/c1-14(9-4-5-17-7-9)18(15,16)11-3-2-8(13)6-10(11)12/h2-3,6,9H,4-5,7H2,1H3
InChIKeyFCTKRINYALZKIR-UHFFFAOYSA-N
XLogP2.71
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.27
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-fluoro-N-methyl-N-(thiolan-3-yl)benzenesulfonamide?
The IUPAC name of 2-bromo-4-fluoro-N-methyl-N-(thiolan-3-yl)benzenesulfonamide (CID 54921693) is 2-bromo-4-fluoro-N-methyl-N-(thiolan-3-yl)benzenesulfonamide.
What is the SMILES notation for 2-bromo-4-fluoro-N-methyl-N-(thiolan-3-yl)benzenesulfonamide?
The canonical SMILES for 2-bromo-4-fluoro-N-methyl-N-(thiolan-3-yl)benzenesulfonamide is CN(C1CCSC1)S(=O)(=O)c1ccc(F)cc1Br.
What is the InChIKey of 2-bromo-4-fluoro-N-methyl-N-(thiolan-3-yl)benzenesulfonamide?
The InChIKey is FCTKRINYALZKIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrFNO2S2/c1-14(9-4-5-17-7-9)18(15,16)11-3-2-8(13)6-10(11)12/h2-3,6,9H,4-5,7H2,1H3.
What are the key properties of 2-bromo-4-fluoro-N-methyl-N-(thiolan-3-yl)benzenesulfonamide?
2-bromo-4-fluoro-N-methyl-N-(thiolan-3-yl)benzenesulfonamide has a molecular weight of 354.27 g/mol, XLogP of 2.71, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-fluoro-N-methyl-N-(thiolan-3-yl)benzenesulfonamide is sourced from PubChem (CID 54921693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).