2-cyano-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-3-fluorobenzenesulfonamide

C11H9FN2O4S2 — CID 107857417

IUPAC2-cyano-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-3-fluorobenzenesulfonamide
SMILESN#Cc1c(F)cccc1S(=O)(=O)NC1C=CS(=O)(=O)C1
InChIInChI=1S/C11H9FN2O4S2/c12-10-2-1-3-11(9(10)6-13)20(17,18)14-8-4-5-19(15,16)7-8/h1-5,8,14H,7H2
InChIKeyKZFULXMDWYPULA-UHFFFAOYSA-N
MW316.34 g/mol
LogP0.29
Rot. Bonds3

About 2-cyano-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-3-fluorobenzenesulfonamide

2-cyano-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-3-fluorobenzenesulfonamide (PubChem CID 107857417) has the molecular formula C11H9FN2O4S2 and a molecular weight of 316.34 g/mol. Its IUPAC name is 2-cyano-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-3-fluorobenzenesulfonamide.

Molecular Properties

Compound Name2-cyano-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-3-fluorobenzenesulfonamide
PubChem CID107857417
Molecular FormulaC11H9FN2O4S2
Molecular Weight316.34 g/mol
Exact Mass316.00
IUPAC Name2-cyano-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-3-fluorobenzenesulfonamide
SMILESN#Cc1c(F)cccc1S(=O)(=O)NC1C=CS(=O)(=O)C1
InChIInChI=1S/C11H9FN2O4S2/c12-10-2-1-3-11(9(10)6-13)20(17,18)14-8-4-5-19(15,16)7-8/h1-5,8,14H,7H2
InChIKeyKZFULXMDWYPULA-UHFFFAOYSA-N
XLogP0.29
TPSA104.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.34
LogP ≤ 50.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-cyano-3-fluoro-N-(thiolan-3-yl)benzenesulfonamide
CID 113318697
2-cyano-3-fluoro-N-(2-methylpiperidin-4-yl)benzenesulfonamide
CID 106995781
2-cyano-3-fluoro-N-piperidin-1-ylbenzenesulfonamide
CID 83016497
2-cyano-N-(2-ethylbutyl)-3-fluorobenzenesulfonamide
CID 115753532
2-(3,4-dimethylpyrrolidin-1-yl)sulfonyl-6-fluorobenzonitrile
CID 79036980
2-cyano-N-ethoxy-3-fluorobenzenesulfonamide
CID 64973743
N-but-2-ynyl-2-cyano-3-fluorobenzenesulfonamide
CID 107258270
5-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)sulfamoyl]-2-fluorobenzoic acid
CID 60707841
2-cyano-3-fluoro-N-hex-5-ynylbenzenesulfonamide
CID 103837000
N-(1-aminohexan-2-yl)-2-cyano-3-fluorobenzenesulfonamide
CID 80696719
2-[1-[(2-cyano-3-fluorophenyl)sulfonylamino]cyclobutyl]acetic acid
CID 79844849
2-cyano-N-(cyclohex-3-en-1-ylmethyl)-3-fluorobenzenesulfonamide
CID 103833545

Frequently Asked Questions

What is the IUPAC name of 2-cyano-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-3-fluorobenzenesulfonamide?
The IUPAC name of 2-cyano-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-3-fluorobenzenesulfonamide (CID 107857417) is 2-cyano-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-3-fluorobenzenesulfonamide.
What is the SMILES notation for 2-cyano-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-3-fluorobenzenesulfonamide?
The canonical SMILES for 2-cyano-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-3-fluorobenzenesulfonamide is N#Cc1c(F)cccc1S(=O)(=O)NC1C=CS(=O)(=O)C1.
What is the InChIKey of 2-cyano-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-3-fluorobenzenesulfonamide?
The InChIKey is KZFULXMDWYPULA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9FN2O4S2/c12-10-2-1-3-11(9(10)6-13)20(17,18)14-8-4-5-19(15,16)7-8/h1-5,8,14H,7H2.
What are the key properties of 2-cyano-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-3-fluorobenzenesulfonamide?
2-cyano-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-3-fluorobenzenesulfonamide has a molecular weight of 316.34 g/mol, XLogP of 0.29, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-3-fluorobenzenesulfonamide is sourced from PubChem (CID 107857417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).