4-fluoro-2-[2-(pyrrolidin-1-ylmethyl)morpholin-4-yl]sulfonylbenzonitrile

C16H20FN3O3S — CID 58877953

IUPAC4-fluoro-2-[2-(pyrrolidin-1-ylmethyl)morpholin-4-yl]sulfonylbenzonitrile
SMILESN#Cc1ccc(F)cc1S(=O)(=O)N1CCOC(CN2CCCC2)C1
InChIInChI=1S/C16H20FN3O3S/c17-14-4-3-13(10-18)16(9-14)24(21,22)20-7-8-23-15(12-20)11-19-5-1-2-6-19/h3-4,9,15H,1-2,5-8,11-12H2
InChIKeyDAAGFXBXQXNLGY-UHFFFAOYSA-N
MW353.42 g/mol
LogP1.18
Rot. Bonds4

About 4-fluoro-2-[2-(pyrrolidin-1-ylmethyl)morpholin-4-yl]sulfonylbenzonitrile

4-fluoro-2-[2-(pyrrolidin-1-ylmethyl)morpholin-4-yl]sulfonylbenzonitrile (PubChem CID 58877953) has the molecular formula C16H20FN3O3S and a molecular weight of 353.42 g/mol. Its IUPAC name is 4-fluoro-2-[2-(pyrrolidin-1-ylmethyl)morpholin-4-yl]sulfonylbenzonitrile.

Molecular Properties

Compound Name4-fluoro-2-[2-(pyrrolidin-1-ylmethyl)morpholin-4-yl]sulfonylbenzonitrile
PubChem CID58877953
Molecular FormulaC16H20FN3O3S
Molecular Weight353.42 g/mol
Exact Mass353.12
IUPAC Name4-fluoro-2-[2-(pyrrolidin-1-ylmethyl)morpholin-4-yl]sulfonylbenzonitrile
SMILESN#Cc1ccc(F)cc1S(=O)(=O)N1CCOC(CN2CCCC2)C1
InChIInChI=1S/C16H20FN3O3S/c17-14-4-3-13(10-18)16(9-14)24(21,22)20-7-8-23-15(12-20)11-19-5-1-2-6-19/h3-4,9,15H,1-2,5-8,11-12H2
InChIKeyDAAGFXBXQXNLGY-UHFFFAOYSA-N
XLogP1.18
TPSA73.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 51.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-[2-(pyrrolidin-1-ylmethyl)morpholin-4-yl]sulfonylbenzonitrile?
The IUPAC name of 4-fluoro-2-[2-(pyrrolidin-1-ylmethyl)morpholin-4-yl]sulfonylbenzonitrile (CID 58877953) is 4-fluoro-2-[2-(pyrrolidin-1-ylmethyl)morpholin-4-yl]sulfonylbenzonitrile.
What is the SMILES notation for 4-fluoro-2-[2-(pyrrolidin-1-ylmethyl)morpholin-4-yl]sulfonylbenzonitrile?
The canonical SMILES for 4-fluoro-2-[2-(pyrrolidin-1-ylmethyl)morpholin-4-yl]sulfonylbenzonitrile is N#Cc1ccc(F)cc1S(=O)(=O)N1CCOC(CN2CCCC2)C1.
What is the InChIKey of 4-fluoro-2-[2-(pyrrolidin-1-ylmethyl)morpholin-4-yl]sulfonylbenzonitrile?
The InChIKey is DAAGFXBXQXNLGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20FN3O3S/c17-14-4-3-13(10-18)16(9-14)24(21,22)20-7-8-23-15(12-20)11-19-5-1-2-6-19/h3-4,9,15H,1-2,5-8,11-12H2.
What are the key properties of 4-fluoro-2-[2-(pyrrolidin-1-ylmethyl)morpholin-4-yl]sulfonylbenzonitrile?
4-fluoro-2-[2-(pyrrolidin-1-ylmethyl)morpholin-4-yl]sulfonylbenzonitrile has a molecular weight of 353.42 g/mol, XLogP of 1.18, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-[2-(pyrrolidin-1-ylmethyl)morpholin-4-yl]sulfonylbenzonitrile is sourced from PubChem (CID 58877953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).