2-[2-(1-ethylpyrazol-4-yl)morpholin-4-yl]sulfonyl-5-fluorobenzonitrile

C16H17FN4O3S — CID 128996757

IUPAC2-[2-(1-ethylpyrazol-4-yl)morpholin-4-yl]sulfonyl-5-fluorobenzonitrile
SMILESCCn1cc(C2CN(S(=O)(=O)c3ccc(F)cc3C#N)CCO2)cn1
InChIInChI=1S/C16H17FN4O3S/c1-2-20-10-13(9-19-20)15-11-21(5-6-24-15)25(22,23)16-4-3-14(17)7-12(16)8-18/h3-4,7,9-10,15H,2,5-6,11H2,1H3
InChIKeyVXIJYRQKOMDBTB-UHFFFAOYSA-N
MW364.40 g/mol
LogP1.68
Rot. Bonds4

About 2-[2-(1-ethylpyrazol-4-yl)morpholin-4-yl]sulfonyl-5-fluorobenzonitrile

2-[2-(1-ethylpyrazol-4-yl)morpholin-4-yl]sulfonyl-5-fluorobenzonitrile (PubChem CID 128996757) has the molecular formula C16H17FN4O3S and a molecular weight of 364.40 g/mol. Its IUPAC name is 2-[2-(1-ethylpyrazol-4-yl)morpholin-4-yl]sulfonyl-5-fluorobenzonitrile.

Molecular Properties

Compound Name2-[2-(1-ethylpyrazol-4-yl)morpholin-4-yl]sulfonyl-5-fluorobenzonitrile
PubChem CID128996757
Molecular FormulaC16H17FN4O3S
Molecular Weight364.40 g/mol
Exact Mass364.10
IUPAC Name2-[2-(1-ethylpyrazol-4-yl)morpholin-4-yl]sulfonyl-5-fluorobenzonitrile
SMILESCCn1cc(C2CN(S(=O)(=O)c3ccc(F)cc3C#N)CCO2)cn1
InChIInChI=1S/C16H17FN4O3S/c1-2-20-10-13(9-19-20)15-11-21(5-6-24-15)25(22,23)16-4-3-14(17)7-12(16)8-18/h3-4,7,9-10,15H,2,5-6,11H2,1H3
InChIKeyVXIJYRQKOMDBTB-UHFFFAOYSA-N
XLogP1.68
TPSA88.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.40
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(1-ethylpyrazol-4-yl)morpholin-4-yl]sulfonyl-5-fluorobenzonitrile?
The IUPAC name of 2-[2-(1-ethylpyrazol-4-yl)morpholin-4-yl]sulfonyl-5-fluorobenzonitrile (CID 128996757) is 2-[2-(1-ethylpyrazol-4-yl)morpholin-4-yl]sulfonyl-5-fluorobenzonitrile.
What is the SMILES notation for 2-[2-(1-ethylpyrazol-4-yl)morpholin-4-yl]sulfonyl-5-fluorobenzonitrile?
The canonical SMILES for 2-[2-(1-ethylpyrazol-4-yl)morpholin-4-yl]sulfonyl-5-fluorobenzonitrile is CCn1cc(C2CN(S(=O)(=O)c3ccc(F)cc3C#N)CCO2)cn1.
What is the InChIKey of 2-[2-(1-ethylpyrazol-4-yl)morpholin-4-yl]sulfonyl-5-fluorobenzonitrile?
The InChIKey is VXIJYRQKOMDBTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FN4O3S/c1-2-20-10-13(9-19-20)15-11-21(5-6-24-15)25(22,23)16-4-3-14(17)7-12(16)8-18/h3-4,7,9-10,15H,2,5-6,11H2,1H3.
What are the key properties of 2-[2-(1-ethylpyrazol-4-yl)morpholin-4-yl]sulfonyl-5-fluorobenzonitrile?
2-[2-(1-ethylpyrazol-4-yl)morpholin-4-yl]sulfonyl-5-fluorobenzonitrile has a molecular weight of 364.40 g/mol, XLogP of 1.68, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1-ethylpyrazol-4-yl)morpholin-4-yl]sulfonyl-5-fluorobenzonitrile is sourced from PubChem (CID 128996757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).