[3-(furan-2-ylmethylsulfonyl)azetidin-1-yl]-(4-methylphenyl)methanone

C16H17NO4S — CID 90594657

IUPAC[3-(furan-2-ylmethylsulfonyl)azetidin-1-yl]-(4-methylphenyl)methanone
SMILESCc1ccc(C(=O)N2CC(S(=O)(=O)Cc3ccco3)C2)cc1
InChIInChI=1S/C16H17NO4S/c1-12-4-6-13(7-5-12)16(18)17-9-15(10-17)22(19,20)11-14-3-2-8-21-14/h2-8,15H,9-11H2,1H3
InChIKeyBNHOOXYEUCAWRP-UHFFFAOYSA-N
MW319.38 g/mol
LogP2.03
Rot. Bonds4

About [3-(furan-2-ylmethylsulfonyl)azetidin-1-yl]-(4-methylphenyl)methanone

[3-(furan-2-ylmethylsulfonyl)azetidin-1-yl]-(4-methylphenyl)methanone (PubChem CID 90594657) has the molecular formula C16H17NO4S and a molecular weight of 319.38 g/mol. Its IUPAC name is [3-(furan-2-ylmethylsulfonyl)azetidin-1-yl]-(4-methylphenyl)methanone.

Molecular Properties

Compound Name[3-(furan-2-ylmethylsulfonyl)azetidin-1-yl]-(4-methylphenyl)methanone
PubChem CID90594657
Molecular FormulaC16H17NO4S
Molecular Weight319.38 g/mol
Exact Mass319.09
IUPAC Name[3-(furan-2-ylmethylsulfonyl)azetidin-1-yl]-(4-methylphenyl)methanone
SMILESCc1ccc(C(=O)N2CC(S(=O)(=O)Cc3ccco3)C2)cc1
InChIInChI=1S/C16H17NO4S/c1-12-4-6-13(7-5-12)16(18)17-9-15(10-17)22(19,20)11-14-3-2-8-21-14/h2-8,15H,9-11H2,1H3
InChIKeyBNHOOXYEUCAWRP-UHFFFAOYSA-N
XLogP2.03
TPSA67.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.38
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[3-(furan-2-ylmethylsulfonyl)azetidine-1-carbonyl]benzonitrile
CID 90594430
[3-(furan-2-ylmethylsulfonyl)azetidin-1-yl]-[4-(imidazol-1-ylmethyl)phenyl]methanone
CID 90594651
(4-tert-butylphenyl)-[4-(furan-2-ylmethylsulfonyl)piperidin-1-yl]methanone
CID 90590625
[(3S)-3-(furan-2-ylmethylsulfonyl)pyrrolidin-1-yl]-[4-(2-methoxyethoxy)phenyl]methanone
CID 99873509
N-tert-butyl-3-(furan-2-ylmethylsulfonyl)azetidine-1-carboxamide
CID 90594685
(2,4-dichlorophenyl)-[3-(furan-2-ylmethylsulfonyl)azetidin-1-yl]methanone
CID 90594622
[3-(furan-2-ylmethylsulfonyl)azetidin-1-yl]-(4-methyl-2-pyrrol-1-yl-1,3-thiazol-5-yl)methanone
CID 71809434
4-(furan-2-ylmethylsulfonyl)-N-(4-methylphenyl)piperidine-1-carboxamide
CID 90590668
[4-(furan-2-ylmethylsulfonyl)piperidin-1-yl]-(4-propan-2-yloxyphenyl)methanone
CID 90590425
3-(furan-2-ylmethylsulfonyl)-N-phenylazetidine-1-carboxamide
CID 90594679
1-[3-(furan-2-ylmethylsulfonyl)azetidin-1-yl]-5-phenylpentane-1,5-dione
CID 71809402
N-(3,4-dimethylphenyl)-3-(furan-2-ylmethylsulfonyl)azetidine-1-carboxamide
CID 90594701

Frequently Asked Questions

What is the IUPAC name of [3-(furan-2-ylmethylsulfonyl)azetidin-1-yl]-(4-methylphenyl)methanone?
The IUPAC name of [3-(furan-2-ylmethylsulfonyl)azetidin-1-yl]-(4-methylphenyl)methanone (CID 90594657) is [3-(furan-2-ylmethylsulfonyl)azetidin-1-yl]-(4-methylphenyl)methanone.
What is the SMILES notation for [3-(furan-2-ylmethylsulfonyl)azetidin-1-yl]-(4-methylphenyl)methanone?
The canonical SMILES for [3-(furan-2-ylmethylsulfonyl)azetidin-1-yl]-(4-methylphenyl)methanone is Cc1ccc(C(=O)N2CC(S(=O)(=O)Cc3ccco3)C2)cc1.
What is the InChIKey of [3-(furan-2-ylmethylsulfonyl)azetidin-1-yl]-(4-methylphenyl)methanone?
The InChIKey is BNHOOXYEUCAWRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO4S/c1-12-4-6-13(7-5-12)16(18)17-9-15(10-17)22(19,20)11-14-3-2-8-21-14/h2-8,15H,9-11H2,1H3.
What are the key properties of [3-(furan-2-ylmethylsulfonyl)azetidin-1-yl]-(4-methylphenyl)methanone?
[3-(furan-2-ylmethylsulfonyl)azetidin-1-yl]-(4-methylphenyl)methanone has a molecular weight of 319.38 g/mol, XLogP of 2.03, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(furan-2-ylmethylsulfonyl)azetidin-1-yl]-(4-methylphenyl)methanone is sourced from PubChem (CID 90594657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).