3-cyano-N-[(2R,3S)-2-(1-ethylpyrazol-4-yl)oxolan-3-yl]-4-fluorobenzenesulfonamide

C16H17FN4O3S — CID 129005444

IUPAC3-cyano-N-[(2R,3S)-2-(1-ethylpyrazol-4-yl)oxolan-3-yl]-4-fluorobenzenesulfonamide
SMILESCCn1cc([C@H]2OCC[C@@H]2NS(=O)(=O)c2ccc(F)c(C#N)c2)cn1
InChIInChI=1S/C16H17FN4O3S/c1-2-21-10-12(9-19-21)16-15(5-6-24-16)20-25(22,23)13-3-4-14(17)11(7-13)8-18/h3-4,7,9-10,15-16,20H,2,5-6H2,1H3/t15-,16+/m0/s1
InChIKeyCMMWBLVSVKAXMO-JKSUJKDBSA-N
MW364.40 g/mol
LogP1.72
Rot. Bonds5

About 3-cyano-N-[(2R,3S)-2-(1-ethylpyrazol-4-yl)oxolan-3-yl]-4-fluorobenzenesulfonamide

3-cyano-N-[(2R,3S)-2-(1-ethylpyrazol-4-yl)oxolan-3-yl]-4-fluorobenzenesulfonamide (PubChem CID 129005444) has the molecular formula C16H17FN4O3S and a molecular weight of 364.40 g/mol. Its IUPAC name is 3-cyano-N-[(2R,3S)-2-(1-ethylpyrazol-4-yl)oxolan-3-yl]-4-fluorobenzenesulfonamide.

Molecular Properties

Compound Name3-cyano-N-[(2R,3S)-2-(1-ethylpyrazol-4-yl)oxolan-3-yl]-4-fluorobenzenesulfonamide
PubChem CID129005444
Molecular FormulaC16H17FN4O3S
Molecular Weight364.40 g/mol
Exact Mass364.10
IUPAC Name3-cyano-N-[(2R,3S)-2-(1-ethylpyrazol-4-yl)oxolan-3-yl]-4-fluorobenzenesulfonamide
SMILESCCn1cc([C@H]2OCC[C@@H]2NS(=O)(=O)c2ccc(F)c(C#N)c2)cn1
InChIInChI=1S/C16H17FN4O3S/c1-2-21-10-12(9-19-21)16-15(5-6-24-16)20-25(22,23)13-3-4-14(17)11(7-13)8-18/h3-4,7,9-10,15-16,20H,2,5-6H2,1H3/t15-,16+/m0/s1
InChIKeyCMMWBLVSVKAXMO-JKSUJKDBSA-N
XLogP1.72
TPSA97.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.40
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-chloro-4-cyano-N-[(2R,3S)-2-(1-ethylpyrazol-4-yl)oxolan-3-yl]benzenesulfonamide
CID 129005291
2-cyano-N-[(2R,3S)-2-(1-ethylpyrazol-4-yl)oxolan-3-yl]-4-fluorobenzenesulfonamide
CID 154753375
3-[[(2R,3S)-2-(1-ethylpyrazol-4-yl)oxolan-3-yl]sulfamoyl]benzamide
CID 128998358
N-[(2R,3S)-2-(1-ethylpyrazol-4-yl)oxan-3-yl]-3-oxo-1H-2-benzofuran-5-sulfonamide
CID 128968897
3-cyano-N-(2-cyclopropyloxolan-3-yl)-4-fluorobenzenesulfonamide
CID 103864215
(2S)-N-[(2R,3S)-2-(1-ethylpyrazol-4-yl)oxan-3-yl]-2-methyl-2,3-dihydro-1-benzofuran-5-sulfonamide
CID 129330114
N-[(2R,3S)-2-(1-ethylpyrazol-4-yl)oxan-3-yl]-2-methyl-2,3-dihydro-1-benzofuran-5-sulfonamide
CID 128996117
N-[(2R,3S)-2-(1-ethylpyrazol-4-yl)oxolan-3-yl]-2-methylpyrazole-3-sulfonamide
CID 129003579
N-[(2R,3S)-2-(1-ethylpyrazol-4-yl)oxan-3-yl]-3-methyl-[1,2]oxazolo[5,4-b]pyridine-5-sulfonamide
CID 129005329
2-cyclopropyl-N-[(2R,3S)-2-(1-ethylpyrazol-4-yl)oxolan-3-yl]ethanesulfonamide
CID 136581043
3-cyano-N-(2,3-dimethylcyclopentyl)-4-fluorobenzenesulfonamide
CID 64910233
3-cyano-4-fluoro-N-(2-methylcyclopentyl)benzenesulfonamide
CID 55172890

Frequently Asked Questions

What is the IUPAC name of 3-cyano-N-[(2R,3S)-2-(1-ethylpyrazol-4-yl)oxolan-3-yl]-4-fluorobenzenesulfonamide?
The IUPAC name of 3-cyano-N-[(2R,3S)-2-(1-ethylpyrazol-4-yl)oxolan-3-yl]-4-fluorobenzenesulfonamide (CID 129005444) is 3-cyano-N-[(2R,3S)-2-(1-ethylpyrazol-4-yl)oxolan-3-yl]-4-fluorobenzenesulfonamide.
What is the SMILES notation for 3-cyano-N-[(2R,3S)-2-(1-ethylpyrazol-4-yl)oxolan-3-yl]-4-fluorobenzenesulfonamide?
The canonical SMILES for 3-cyano-N-[(2R,3S)-2-(1-ethylpyrazol-4-yl)oxolan-3-yl]-4-fluorobenzenesulfonamide is CCn1cc([C@H]2OCC[C@@H]2NS(=O)(=O)c2ccc(F)c(C#N)c2)cn1.
What is the InChIKey of 3-cyano-N-[(2R,3S)-2-(1-ethylpyrazol-4-yl)oxolan-3-yl]-4-fluorobenzenesulfonamide?
The InChIKey is CMMWBLVSVKAXMO-JKSUJKDBSA-N. The full InChI is InChI=1S/C16H17FN4O3S/c1-2-21-10-12(9-19-21)16-15(5-6-24-16)20-25(22,23)13-3-4-14(17)11(7-13)8-18/h3-4,7,9-10,15-16,20H,2,5-6H2,1H3/t15-,16+/m0/s1.
What are the key properties of 3-cyano-N-[(2R,3S)-2-(1-ethylpyrazol-4-yl)oxolan-3-yl]-4-fluorobenzenesulfonamide?
3-cyano-N-[(2R,3S)-2-(1-ethylpyrazol-4-yl)oxolan-3-yl]-4-fluorobenzenesulfonamide has a molecular weight of 364.40 g/mol, XLogP of 1.72, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-N-[(2R,3S)-2-(1-ethylpyrazol-4-yl)oxolan-3-yl]-4-fluorobenzenesulfonamide is sourced from PubChem (CID 129005444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).