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

C16H17FN4O3S — CID 154753375

IUPAC2-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)cc2C#N)cn1
InChIInChI=1S/C16H17FN4O3S/c1-2-21-10-12(9-19-21)16-14(5-6-24-16)20-25(22,23)15-4-3-13(17)7-11(15)8-18/h3-4,7,9-10,14,16,20H,2,5-6H2,1H3/t14-,16+/m0/s1
InChIKeyLVGAJVSJCUZXCH-GOEBONIOSA-N
MW364.40 g/mol
LogP1.72
Rot. Bonds5

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

2-cyano-N-[(2R,3S)-2-(1-ethylpyrazol-4-yl)oxolan-3-yl]-4-fluorobenzenesulfonamide (PubChem CID 154753375) has the molecular formula C16H17FN4O3S and a molecular weight of 364.40 g/mol. Its IUPAC name is 2-cyano-N-[(2R,3S)-2-(1-ethylpyrazol-4-yl)oxolan-3-yl]-4-fluorobenzenesulfonamide.

Molecular Properties

Compound Name2-cyano-N-[(2R,3S)-2-(1-ethylpyrazol-4-yl)oxolan-3-yl]-4-fluorobenzenesulfonamide
PubChem CID154753375
Molecular FormulaC16H17FN4O3S
Molecular Weight364.40 g/mol
Exact Mass364.10
IUPAC Name2-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)cc2C#N)cn1
InChIInChI=1S/C16H17FN4O3S/c1-2-21-10-12(9-19-21)16-14(5-6-24-16)20-25(22,23)15-4-3-13(17)7-11(15)8-18/h3-4,7,9-10,14,16,20H,2,5-6H2,1H3/t14-,16+/m0/s1
InChIKeyLVGAJVSJCUZXCH-GOEBONIOSA-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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Frequently Asked Questions

What is the IUPAC name of 2-cyano-N-[(2R,3S)-2-(1-ethylpyrazol-4-yl)oxolan-3-yl]-4-fluorobenzenesulfonamide?
The IUPAC name of 2-cyano-N-[(2R,3S)-2-(1-ethylpyrazol-4-yl)oxolan-3-yl]-4-fluorobenzenesulfonamide (CID 154753375) is 2-cyano-N-[(2R,3S)-2-(1-ethylpyrazol-4-yl)oxolan-3-yl]-4-fluorobenzenesulfonamide.
What is the SMILES notation for 2-cyano-N-[(2R,3S)-2-(1-ethylpyrazol-4-yl)oxolan-3-yl]-4-fluorobenzenesulfonamide?
The canonical SMILES for 2-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)cc2C#N)cn1.
What is the InChIKey of 2-cyano-N-[(2R,3S)-2-(1-ethylpyrazol-4-yl)oxolan-3-yl]-4-fluorobenzenesulfonamide?
The InChIKey is LVGAJVSJCUZXCH-GOEBONIOSA-N. The full InChI is InChI=1S/C16H17FN4O3S/c1-2-21-10-12(9-19-21)16-14(5-6-24-16)20-25(22,23)15-4-3-13(17)7-11(15)8-18/h3-4,7,9-10,14,16,20H,2,5-6H2,1H3/t14-,16+/m0/s1.
What are the key properties of 2-cyano-N-[(2R,3S)-2-(1-ethylpyrazol-4-yl)oxolan-3-yl]-4-fluorobenzenesulfonamide?
2-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 2-cyano-N-[(2R,3S)-2-(1-ethylpyrazol-4-yl)oxolan-3-yl]-4-fluorobenzenesulfonamide is sourced from PubChem (CID 154753375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).