3-cyano-4-fluoro-N-[2-(1,3-thiazol-2-yl)ethyl]benzenesulfonamide

C12H10FN3O2S2 — CID 63239719

IUPAC3-cyano-4-fluoro-N-[2-(1,3-thiazol-2-yl)ethyl]benzenesulfonamide
SMILESN#Cc1cc(S(=O)(=O)NCCc2nccs2)ccc1F
InChIInChI=1S/C12H10FN3O2S2/c13-11-2-1-10(7-9(11)8-14)20(17,18)16-4-3-12-15-5-6-19-12/h1-2,5-7,16H,3-4H2
InChIKeyBKTYDHUJLRJFSX-UHFFFAOYSA-N
MW311.36 g/mol
LogP1.67
Rot. Bonds5

About 3-cyano-4-fluoro-N-[2-(1,3-thiazol-2-yl)ethyl]benzenesulfonamide

3-cyano-4-fluoro-N-[2-(1,3-thiazol-2-yl)ethyl]benzenesulfonamide (PubChem CID 63239719) has the molecular formula C12H10FN3O2S2 and a molecular weight of 311.36 g/mol. Its IUPAC name is 3-cyano-4-fluoro-N-[2-(1,3-thiazol-2-yl)ethyl]benzenesulfonamide.

Molecular Properties

Compound Name3-cyano-4-fluoro-N-[2-(1,3-thiazol-2-yl)ethyl]benzenesulfonamide
PubChem CID63239719
Molecular FormulaC12H10FN3O2S2
Molecular Weight311.36 g/mol
Exact Mass311.02
IUPAC Name3-cyano-4-fluoro-N-[2-(1,3-thiazol-2-yl)ethyl]benzenesulfonamide
SMILESN#Cc1cc(S(=O)(=O)NCCc2nccs2)ccc1F
InChIInChI=1S/C12H10FN3O2S2/c13-11-2-1-10(7-9(11)8-14)20(17,18)16-4-3-12-15-5-6-19-12/h1-2,5-7,16H,3-4H2
InChIKeyBKTYDHUJLRJFSX-UHFFFAOYSA-N
XLogP1.67
TPSA82.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.36
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-chloro-4-cyano-N-[2-(1,3-thiazol-2-yl)ethyl]benzenesulfonamide
CID 115598540
4-amino-3-fluoro-N-[2-(1,3-thiazol-2-yl)ethyl]benzenesulfonamide
CID 82844642
3-cyano-4-fluoro-N-(2-pyridin-4-ylethyl)benzenesulfonamide
CID 63288706
3-cyano-N-(2-cyanoethyl)-4-fluorobenzenesulfonamide
CID 55171923
3-cyano-4-fluoro-N-[2-(2-methylpyrazol-3-yl)ethyl]benzenesulfonamide
CID 104693958
3-cyano-4-fluoro-N-[2-(methanesulfonamido)ethyl]benzenesulfonamide
CID 63239611
4-fluoro-3-[2-(1,3-thiazol-2-yl)ethylsulfamoyl]benzoic acid
CID 63242172
3-[(3-cyano-4-fluorophenyl)sulfonylamino]propanoic acid
CID 63288390
3-cyano-4-fluoro-N-(2-propan-2-yloxyethyl)benzenesulfonamide
CID 104600681
3-methyl-N-[2-(1,3-thiazol-2-yl)ethyl]benzenesulfonamide
CID 49460269
N-[2-(1,3-thiazol-2-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 49460186
3-cyano-4-fluoro-N-(3-hydroxybutyl)benzenesulfonamide
CID 64911013

Frequently Asked Questions

What is the IUPAC name of 3-cyano-4-fluoro-N-[2-(1,3-thiazol-2-yl)ethyl]benzenesulfonamide?
The IUPAC name of 3-cyano-4-fluoro-N-[2-(1,3-thiazol-2-yl)ethyl]benzenesulfonamide (CID 63239719) is 3-cyano-4-fluoro-N-[2-(1,3-thiazol-2-yl)ethyl]benzenesulfonamide.
What is the SMILES notation for 3-cyano-4-fluoro-N-[2-(1,3-thiazol-2-yl)ethyl]benzenesulfonamide?
The canonical SMILES for 3-cyano-4-fluoro-N-[2-(1,3-thiazol-2-yl)ethyl]benzenesulfonamide is N#Cc1cc(S(=O)(=O)NCCc2nccs2)ccc1F.
What is the InChIKey of 3-cyano-4-fluoro-N-[2-(1,3-thiazol-2-yl)ethyl]benzenesulfonamide?
The InChIKey is BKTYDHUJLRJFSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10FN3O2S2/c13-11-2-1-10(7-9(11)8-14)20(17,18)16-4-3-12-15-5-6-19-12/h1-2,5-7,16H,3-4H2.
What are the key properties of 3-cyano-4-fluoro-N-[2-(1,3-thiazol-2-yl)ethyl]benzenesulfonamide?
3-cyano-4-fluoro-N-[2-(1,3-thiazol-2-yl)ethyl]benzenesulfonamide has a molecular weight of 311.36 g/mol, XLogP of 1.67, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-4-fluoro-N-[2-(1,3-thiazol-2-yl)ethyl]benzenesulfonamide is sourced from PubChem (CID 63239719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).