2-[3-[(1-cyclopropyl-2-methyl-6-oxo-4-pyridinyl)oxy]azetidin-1-yl]sulfonylbenzonitrile

C19H19N3O4S — CID 91814936

IUPAC2-[3-[(1-cyclopropyl-2-methyl-6-oxo-4-pyridinyl)oxy]azetidin-1-yl]sulfonylbenzonitrile
SMILESCc1cc(OC2CN(S(=O)(=O)c3ccccc3C#N)C2)cc(=O)n1C1CC1
InChIInChI=1S/C19H19N3O4S/c1-13-8-16(9-19(23)22(13)15-6-7-15)26-17-11-21(12-17)27(24,25)18-5-3-2-4-14(18)10-20/h2-5,8-9,15,17H,6-7,11-12H2,1H3
InChIKeyFCXJFVVSBHDSQX-UHFFFAOYSA-N
MW385.45 g/mol
LogP1.82
Rot. Bonds5

About 2-[3-[(1-cyclopropyl-2-methyl-6-oxo-4-pyridinyl)oxy]azetidin-1-yl]sulfonylbenzonitrile

2-[3-[(1-cyclopropyl-2-methyl-6-oxo-4-pyridinyl)oxy]azetidin-1-yl]sulfonylbenzonitrile (PubChem CID 91814936) has the molecular formula C19H19N3O4S and a molecular weight of 385.45 g/mol. Its IUPAC name is 2-[3-[(1-cyclopropyl-2-methyl-6-oxo-4-pyridinyl)oxy]azetidin-1-yl]sulfonylbenzonitrile.

Molecular Properties

Compound Name2-[3-[(1-cyclopropyl-2-methyl-6-oxo-4-pyridinyl)oxy]azetidin-1-yl]sulfonylbenzonitrile
PubChem CID91814936
Molecular FormulaC19H19N3O4S
Molecular Weight385.45 g/mol
Exact Mass385.11
IUPAC Name2-[3-[(1-cyclopropyl-2-methyl-6-oxo-4-pyridinyl)oxy]azetidin-1-yl]sulfonylbenzonitrile
SMILESCc1cc(OC2CN(S(=O)(=O)c3ccccc3C#N)C2)cc(=O)n1C1CC1
InChIInChI=1S/C19H19N3O4S/c1-13-8-16(9-19(23)22(13)15-6-7-15)26-17-11-21(12-17)27(24,25)18-5-3-2-4-14(18)10-20/h2-5,8-9,15,17H,6-7,11-12H2,1H3
InChIKeyFCXJFVVSBHDSQX-UHFFFAOYSA-N
XLogP1.82
TPSA92.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.45
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(1-cyclopropyl-2-methyl-6-oxo-4-pyridinyl)oxy]azetidin-1-yl]sulfonylbenzonitrile?
The IUPAC name of 2-[3-[(1-cyclopropyl-2-methyl-6-oxo-4-pyridinyl)oxy]azetidin-1-yl]sulfonylbenzonitrile (CID 91814936) is 2-[3-[(1-cyclopropyl-2-methyl-6-oxo-4-pyridinyl)oxy]azetidin-1-yl]sulfonylbenzonitrile.
What is the SMILES notation for 2-[3-[(1-cyclopropyl-2-methyl-6-oxo-4-pyridinyl)oxy]azetidin-1-yl]sulfonylbenzonitrile?
The canonical SMILES for 2-[3-[(1-cyclopropyl-2-methyl-6-oxo-4-pyridinyl)oxy]azetidin-1-yl]sulfonylbenzonitrile is Cc1cc(OC2CN(S(=O)(=O)c3ccccc3C#N)C2)cc(=O)n1C1CC1.
What is the InChIKey of 2-[3-[(1-cyclopropyl-2-methyl-6-oxo-4-pyridinyl)oxy]azetidin-1-yl]sulfonylbenzonitrile?
The InChIKey is FCXJFVVSBHDSQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O4S/c1-13-8-16(9-19(23)22(13)15-6-7-15)26-17-11-21(12-17)27(24,25)18-5-3-2-4-14(18)10-20/h2-5,8-9,15,17H,6-7,11-12H2,1H3.
What are the key properties of 2-[3-[(1-cyclopropyl-2-methyl-6-oxo-4-pyridinyl)oxy]azetidin-1-yl]sulfonylbenzonitrile?
2-[3-[(1-cyclopropyl-2-methyl-6-oxo-4-pyridinyl)oxy]azetidin-1-yl]sulfonylbenzonitrile has a molecular weight of 385.45 g/mol, XLogP of 1.82, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(1-cyclopropyl-2-methyl-6-oxo-4-pyridinyl)oxy]azetidin-1-yl]sulfonylbenzonitrile is sourced from PubChem (CID 91814936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).