4-[3-(furan-2-ylmethylsulfonyl)azetidine-1-carbonyl]benzonitrile

C16H14N2O4S — CID 90594430

IUPAC4-[3-(furan-2-ylmethylsulfonyl)azetidine-1-carbonyl]benzonitrile
SMILESN#Cc1ccc(C(=O)N2CC(S(=O)(=O)Cc3ccco3)C2)cc1
InChIInChI=1S/C16H14N2O4S/c17-8-12-3-5-13(6-4-12)16(19)18-9-15(10-18)23(20,21)11-14-2-1-7-22-14/h1-7,15H,9-11H2
InChIKeyOQYITWHGXHZZBA-UHFFFAOYSA-N
MW330.37 g/mol
LogP1.59
Rot. Bonds4

About 4-[3-(furan-2-ylmethylsulfonyl)azetidine-1-carbonyl]benzonitrile

4-[3-(furan-2-ylmethylsulfonyl)azetidine-1-carbonyl]benzonitrile (PubChem CID 90594430) has the molecular formula C16H14N2O4S and a molecular weight of 330.37 g/mol. Its IUPAC name is 4-[3-(furan-2-ylmethylsulfonyl)azetidine-1-carbonyl]benzonitrile.

Molecular Properties

Compound Name4-[3-(furan-2-ylmethylsulfonyl)azetidine-1-carbonyl]benzonitrile
PubChem CID90594430
Molecular FormulaC16H14N2O4S
Molecular Weight330.37 g/mol
Exact Mass330.07
IUPAC Name4-[3-(furan-2-ylmethylsulfonyl)azetidine-1-carbonyl]benzonitrile
SMILESN#Cc1ccc(C(=O)N2CC(S(=O)(=O)Cc3ccco3)C2)cc1
InChIInChI=1S/C16H14N2O4S/c17-8-12-3-5-13(6-4-12)16(19)18-9-15(10-18)23(20,21)11-14-2-1-7-22-14/h1-7,15H,9-11H2
InChIKeyOQYITWHGXHZZBA-UHFFFAOYSA-N
XLogP1.59
TPSA91.38 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.37
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[3-(furan-2-ylmethylsulfonyl)azetidin-1-yl]-(4-methylphenyl)methanone
CID 90594657
[3-(furan-2-ylmethylsulfonyl)azetidin-1-yl]-[4-(imidazol-1-ylmethyl)phenyl]methanone
CID 90594651
[(3S)-3-(furan-2-ylmethylsulfonyl)pyrrolidin-1-yl]-[4-(2-methoxyethoxy)phenyl]methanone
CID 99873509
(4-tert-butylphenyl)-[4-(furan-2-ylmethylsulfonyl)piperidin-1-yl]methanone
CID 90590625
1-[3-(furan-2-ylmethylsulfonyl)azetidin-1-yl]-5-phenylpentane-1,5-dione
CID 71809402
(2,4-dichlorophenyl)-[3-(furan-2-ylmethylsulfonyl)azetidin-1-yl]methanone
CID 90594622
3-(furan-2-ylmethylsulfonyl)-N-phenylazetidine-1-carboxamide
CID 90594679
N-tert-butyl-3-(furan-2-ylmethylsulfonyl)azetidine-1-carboxamide
CID 90594685
1-[3-(furan-2-ylmethylsulfonyl)azetidin-1-yl]-3,3-diphenylpropan-1-one
CID 71809429
[4-(furan-2-ylmethylsulfonyl)piperidin-1-yl]-(4-propan-2-yloxyphenyl)methanone
CID 90590425
[(1R)-cyclohex-3-en-1-yl]-[3-(furan-2-ylmethylsulfonyl)azetidin-1-yl]methanone
CID 97427527
[3-(furan-2-ylmethylsulfonyl)azetidin-1-yl]-(4-methyl-2-pyrrol-1-yl-1,3-thiazol-5-yl)methanone
CID 71809434

Frequently Asked Questions

What is the IUPAC name of 4-[3-(furan-2-ylmethylsulfonyl)azetidine-1-carbonyl]benzonitrile?
The IUPAC name of 4-[3-(furan-2-ylmethylsulfonyl)azetidine-1-carbonyl]benzonitrile (CID 90594430) is 4-[3-(furan-2-ylmethylsulfonyl)azetidine-1-carbonyl]benzonitrile.
What is the SMILES notation for 4-[3-(furan-2-ylmethylsulfonyl)azetidine-1-carbonyl]benzonitrile?
The canonical SMILES for 4-[3-(furan-2-ylmethylsulfonyl)azetidine-1-carbonyl]benzonitrile is N#Cc1ccc(C(=O)N2CC(S(=O)(=O)Cc3ccco3)C2)cc1.
What is the InChIKey of 4-[3-(furan-2-ylmethylsulfonyl)azetidine-1-carbonyl]benzonitrile?
The InChIKey is OQYITWHGXHZZBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O4S/c17-8-12-3-5-13(6-4-12)16(19)18-9-15(10-18)23(20,21)11-14-2-1-7-22-14/h1-7,15H,9-11H2.
What are the key properties of 4-[3-(furan-2-ylmethylsulfonyl)azetidine-1-carbonyl]benzonitrile?
4-[3-(furan-2-ylmethylsulfonyl)azetidine-1-carbonyl]benzonitrile has a molecular weight of 330.37 g/mol, XLogP of 1.59, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(furan-2-ylmethylsulfonyl)azetidine-1-carbonyl]benzonitrile is sourced from PubChem (CID 90594430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).