2-bromo-N-(1,1-dioxothiolan-3-yl)-N-ethyl-4-fluorobenzenesulfonamide

C12H15BrFNO4S2 — CID 55908488

IUPAC2-bromo-N-(1,1-dioxothiolan-3-yl)-N-ethyl-4-fluorobenzenesulfonamide
SMILESCCN(C1CCS(=O)(=O)C1)S(=O)(=O)c1ccc(F)cc1Br
InChIInChI=1S/C12H15BrFNO4S2/c1-2-15(10-5-6-20(16,17)8-10)21(18,19)12-4-3-9(14)7-11(12)13/h3-4,7,10H,2,5-6,8H2,1H3
InChIKeyVXQPLXCIVFTLAU-UHFFFAOYSA-N
MW400.29 g/mol
LogP1.79
Rot. Bonds4

About 2-bromo-N-(1,1-dioxothiolan-3-yl)-N-ethyl-4-fluorobenzenesulfonamide

2-bromo-N-(1,1-dioxothiolan-3-yl)-N-ethyl-4-fluorobenzenesulfonamide (PubChem CID 55908488) has the molecular formula C12H15BrFNO4S2 and a molecular weight of 400.29 g/mol. Its IUPAC name is 2-bromo-N-(1,1-dioxothiolan-3-yl)-N-ethyl-4-fluorobenzenesulfonamide.

Molecular Properties

Compound Name2-bromo-N-(1,1-dioxothiolan-3-yl)-N-ethyl-4-fluorobenzenesulfonamide
PubChem CID55908488
Molecular FormulaC12H15BrFNO4S2
Molecular Weight400.29 g/mol
Exact Mass398.96
IUPAC Name2-bromo-N-(1,1-dioxothiolan-3-yl)-N-ethyl-4-fluorobenzenesulfonamide
SMILESCCN(C1CCS(=O)(=O)C1)S(=O)(=O)c1ccc(F)cc1Br
InChIInChI=1S/C12H15BrFNO4S2/c1-2-15(10-5-6-20(16,17)8-10)21(18,19)12-4-3-9(14)7-11(12)13/h3-4,7,10H,2,5-6,8H2,1H3
InChIKeyVXQPLXCIVFTLAU-UHFFFAOYSA-N
XLogP1.79
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.29
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(1,1-dioxothiolan-3-yl)-N-ethyl-4-fluorobenzenesulfonamide?
The IUPAC name of 2-bromo-N-(1,1-dioxothiolan-3-yl)-N-ethyl-4-fluorobenzenesulfonamide (CID 55908488) is 2-bromo-N-(1,1-dioxothiolan-3-yl)-N-ethyl-4-fluorobenzenesulfonamide.
What is the SMILES notation for 2-bromo-N-(1,1-dioxothiolan-3-yl)-N-ethyl-4-fluorobenzenesulfonamide?
The canonical SMILES for 2-bromo-N-(1,1-dioxothiolan-3-yl)-N-ethyl-4-fluorobenzenesulfonamide is CCN(C1CCS(=O)(=O)C1)S(=O)(=O)c1ccc(F)cc1Br.
What is the InChIKey of 2-bromo-N-(1,1-dioxothiolan-3-yl)-N-ethyl-4-fluorobenzenesulfonamide?
The InChIKey is VXQPLXCIVFTLAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrFNO4S2/c1-2-15(10-5-6-20(16,17)8-10)21(18,19)12-4-3-9(14)7-11(12)13/h3-4,7,10H,2,5-6,8H2,1H3.
What are the key properties of 2-bromo-N-(1,1-dioxothiolan-3-yl)-N-ethyl-4-fluorobenzenesulfonamide?
2-bromo-N-(1,1-dioxothiolan-3-yl)-N-ethyl-4-fluorobenzenesulfonamide has a molecular weight of 400.29 g/mol, XLogP of 1.79, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-(1,1-dioxothiolan-3-yl)-N-ethyl-4-fluorobenzenesulfonamide is sourced from PubChem (CID 55908488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).