2-bromo-N-(1,1-dioxothiolan-3-yl)-4-fluoro-N-methylbenzenesulfonamide

C11H13BrFNO4S2 — CID 47257700

IUPAC2-bromo-N-(1,1-dioxothiolan-3-yl)-4-fluoro-N-methylbenzenesulfonamide
SMILESCN(C1CCS(=O)(=O)C1)S(=O)(=O)c1ccc(F)cc1Br
InChIInChI=1S/C11H13BrFNO4S2/c1-14(9-4-5-19(15,16)7-9)20(17,18)11-3-2-8(13)6-10(11)12/h2-3,6,9H,4-5,7H2,1H3
InChIKeyHXULEMAABSNMEC-UHFFFAOYSA-N
MW386.26 g/mol
LogP1.40
Rot. Bonds3

About 2-bromo-N-(1,1-dioxothiolan-3-yl)-4-fluoro-N-methylbenzenesulfonamide

2-bromo-N-(1,1-dioxothiolan-3-yl)-4-fluoro-N-methylbenzenesulfonamide (PubChem CID 47257700) has the molecular formula C11H13BrFNO4S2 and a molecular weight of 386.26 g/mol. Its IUPAC name is 2-bromo-N-(1,1-dioxothiolan-3-yl)-4-fluoro-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name2-bromo-N-(1,1-dioxothiolan-3-yl)-4-fluoro-N-methylbenzenesulfonamide
PubChem CID47257700
Molecular FormulaC11H13BrFNO4S2
Molecular Weight386.26 g/mol
Exact Mass384.95
IUPAC Name2-bromo-N-(1,1-dioxothiolan-3-yl)-4-fluoro-N-methylbenzenesulfonamide
SMILESCN(C1CCS(=O)(=O)C1)S(=O)(=O)c1ccc(F)cc1Br
InChIInChI=1S/C11H13BrFNO4S2/c1-14(9-4-5-19(15,16)7-9)20(17,18)11-3-2-8(13)6-10(11)12/h2-3,6,9H,4-5,7H2,1H3
InChIKeyHXULEMAABSNMEC-UHFFFAOYSA-N
XLogP1.40
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.26
LogP ≤ 51.40
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)-4-fluoro-N-methylbenzenesulfonamide?
The IUPAC name of 2-bromo-N-(1,1-dioxothiolan-3-yl)-4-fluoro-N-methylbenzenesulfonamide (CID 47257700) is 2-bromo-N-(1,1-dioxothiolan-3-yl)-4-fluoro-N-methylbenzenesulfonamide.
What is the SMILES notation for 2-bromo-N-(1,1-dioxothiolan-3-yl)-4-fluoro-N-methylbenzenesulfonamide?
The canonical SMILES for 2-bromo-N-(1,1-dioxothiolan-3-yl)-4-fluoro-N-methylbenzenesulfonamide is CN(C1CCS(=O)(=O)C1)S(=O)(=O)c1ccc(F)cc1Br.
What is the InChIKey of 2-bromo-N-(1,1-dioxothiolan-3-yl)-4-fluoro-N-methylbenzenesulfonamide?
The InChIKey is HXULEMAABSNMEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrFNO4S2/c1-14(9-4-5-19(15,16)7-9)20(17,18)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-N-(1,1-dioxothiolan-3-yl)-4-fluoro-N-methylbenzenesulfonamide?
2-bromo-N-(1,1-dioxothiolan-3-yl)-4-fluoro-N-methylbenzenesulfonamide has a molecular weight of 386.26 g/mol, XLogP of 1.40, 3 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)-4-fluoro-N-methylbenzenesulfonamide is sourced from PubChem (CID 47257700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).