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

C12H16FNO4S2 — CID 3827732

IUPACN-(1,1-dioxothiolan-3-yl)-N-ethyl-4-fluorobenzenesulfonamide
SMILESCCN(C1CCS(=O)(=O)C1)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C12H16FNO4S2/c1-2-14(11-7-8-19(15,16)9-11)20(17,18)12-5-3-10(13)4-6-12/h3-6,11H,2,7-9H2,1H3
InChIKeyZJJFLAYIEKGVGI-UHFFFAOYSA-N
MW321.39 g/mol
LogP1.02
Rot. Bonds4

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

N-(1,1-dioxothiolan-3-yl)-N-ethyl-4-fluorobenzenesulfonamide (PubChem CID 3827732) has the molecular formula C12H16FNO4S2 and a molecular weight of 321.39 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-N-ethyl-4-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-N-ethyl-4-fluorobenzenesulfonamide
PubChem CID3827732
Molecular FormulaC12H16FNO4S2
Molecular Weight321.39 g/mol
Exact Mass321.05
IUPAC NameN-(1,1-dioxothiolan-3-yl)-N-ethyl-4-fluorobenzenesulfonamide
SMILESCCN(C1CCS(=O)(=O)C1)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C12H16FNO4S2/c1-2-14(11-7-8-19(15,16)9-11)20(17,18)12-5-3-10(13)4-6-12/h3-6,11H,2,7-9H2,1H3
InChIKeyZJJFLAYIEKGVGI-UHFFFAOYSA-N
XLogP1.02
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.39
LogP ≤ 51.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-N-ethyl-4-fluorobenzenesulfonamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-N-ethyl-4-fluorobenzenesulfonamide (CID 3827732) is N-(1,1-dioxothiolan-3-yl)-N-ethyl-4-fluorobenzenesulfonamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-N-ethyl-4-fluorobenzenesulfonamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-N-ethyl-4-fluorobenzenesulfonamide is CCN(C1CCS(=O)(=O)C1)S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-N-ethyl-4-fluorobenzenesulfonamide?
The InChIKey is ZJJFLAYIEKGVGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FNO4S2/c1-2-14(11-7-8-19(15,16)9-11)20(17,18)12-5-3-10(13)4-6-12/h3-6,11H,2,7-9H2,1H3.
What are the key properties of N-(1,1-dioxothiolan-3-yl)-N-ethyl-4-fluorobenzenesulfonamide?
N-(1,1-dioxothiolan-3-yl)-N-ethyl-4-fluorobenzenesulfonamide has a molecular weight of 321.39 g/mol, XLogP of 1.02, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothiolan-3-yl)-N-ethyl-4-fluorobenzenesulfonamide is sourced from PubChem (CID 3827732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).