3-(furan-2-yl)-1-[3-(1-methylimidazol-2-yl)sulfonylazetidin-1-yl]prop-2-en-1-one

C14H15N3O4S — CID 171139188

IUPAC3-(furan-2-yl)-1-[3-(1-methylimidazol-2-yl)sulfonylazetidin-1-yl]prop-2-en-1-one
SMILESCn1ccnc1S(=O)(=O)C1CN(C(=O)C=Cc2ccco2)C1
InChIInChI=1S/C14H15N3O4S/c1-16-7-6-15-14(16)22(19,20)12-9-17(10-12)13(18)5-4-11-3-2-8-21-11/h2-8,12H,9-10H2,1H3
InChIKeyZZFPYQJLZUSRHB-UHFFFAOYSA-N
MW321.36 g/mol
LogP0.71
Rot. Bonds4

About 3-(furan-2-yl)-1-[3-(1-methylimidazol-2-yl)sulfonylazetidin-1-yl]prop-2-en-1-one

3-(furan-2-yl)-1-[3-(1-methylimidazol-2-yl)sulfonylazetidin-1-yl]prop-2-en-1-one (PubChem CID 171139188) has the molecular formula C14H15N3O4S and a molecular weight of 321.36 g/mol. Its IUPAC name is 3-(furan-2-yl)-1-[3-(1-methylimidazol-2-yl)sulfonylazetidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name3-(furan-2-yl)-1-[3-(1-methylimidazol-2-yl)sulfonylazetidin-1-yl]prop-2-en-1-one
PubChem CID171139188
Molecular FormulaC14H15N3O4S
Molecular Weight321.36 g/mol
Exact Mass321.08
IUPAC Name3-(furan-2-yl)-1-[3-(1-methylimidazol-2-yl)sulfonylazetidin-1-yl]prop-2-en-1-one
SMILESCn1ccnc1S(=O)(=O)C1CN(C(=O)C=Cc2ccco2)C1
InChIInChI=1S/C14H15N3O4S/c1-16-7-6-15-14(16)22(19,20)12-9-17(10-12)13(18)5-4-11-3-2-8-21-11/h2-8,12H,9-10H2,1H3
InChIKeyZZFPYQJLZUSRHB-UHFFFAOYSA-N
XLogP0.71
TPSA85.41 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.36
LogP ≤ 50.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[5-(furan-2-yl)-1H-pyrazol-3-yl]-[3-(1-methylimidazol-2-yl)sulfonylazetidin-1-yl]methanone
CID 121152613
furan-2-yl-[4-(1-methylimidazol-2-yl)sulfonylpiperidin-1-yl]methanone
CID 91625053
(E)-3-(furan-2-yl)-1-(4-methylsulfonylpiperidin-1-yl)prop-2-en-1-one
CID 71805643
3-(furan-2-yl)-1-(4-methylpiperazin-1-yl)prop-2-en-1-one
CID 963828
(E)-1-(3-aminopiperidin-1-yl)-3-(furan-2-yl)prop-2-en-1-one
CID 82234987
(E)-3-(furan-2-yl)-1-(4-methylsulfonylpiperazin-1-yl)prop-2-en-1-one
CID 45497154
1-[[1-[3-(furan-2-yl)prop-2-enoyl]azetidin-3-yl]methyl]pyrrolidine-2,5-dione
CID 171137197
2-[1-[3-(furan-2-yl)prop-2-enoyl]pyrrolidin-3-yl]acetic acid
CID 77104443
(E)-1-[2-(1-aminoethyl)morpholin-4-yl]-3-(furan-2-yl)prop-2-en-1-one
CID 81484436
2-(4-fluorophenyl)-1-[3-(1-methylimidazol-2-yl)sulfonylazetidin-1-yl]ethanone
CID 91814537
(E)-1-[3-[(3-bromo-2-pyridinyl)oxy]azetidin-1-yl]-3-(furan-2-yl)prop-2-en-1-one
CID 122249803
(E)-3-(furan-2-yl)-1-[3-(methylamino)pyrrolidin-1-yl]prop-2-en-1-one
CID 81469240

Frequently Asked Questions

What is the IUPAC name of 3-(furan-2-yl)-1-[3-(1-methylimidazol-2-yl)sulfonylazetidin-1-yl]prop-2-en-1-one?
The IUPAC name of 3-(furan-2-yl)-1-[3-(1-methylimidazol-2-yl)sulfonylazetidin-1-yl]prop-2-en-1-one (CID 171139188) is 3-(furan-2-yl)-1-[3-(1-methylimidazol-2-yl)sulfonylazetidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 3-(furan-2-yl)-1-[3-(1-methylimidazol-2-yl)sulfonylazetidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 3-(furan-2-yl)-1-[3-(1-methylimidazol-2-yl)sulfonylazetidin-1-yl]prop-2-en-1-one is Cn1ccnc1S(=O)(=O)C1CN(C(=O)C=Cc2ccco2)C1.
What is the InChIKey of 3-(furan-2-yl)-1-[3-(1-methylimidazol-2-yl)sulfonylazetidin-1-yl]prop-2-en-1-one?
The InChIKey is ZZFPYQJLZUSRHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O4S/c1-16-7-6-15-14(16)22(19,20)12-9-17(10-12)13(18)5-4-11-3-2-8-21-11/h2-8,12H,9-10H2,1H3.
What are the key properties of 3-(furan-2-yl)-1-[3-(1-methylimidazol-2-yl)sulfonylazetidin-1-yl]prop-2-en-1-one?
3-(furan-2-yl)-1-[3-(1-methylimidazol-2-yl)sulfonylazetidin-1-yl]prop-2-en-1-one has a molecular weight of 321.36 g/mol, XLogP of 0.71, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(furan-2-yl)-1-[3-(1-methylimidazol-2-yl)sulfonylazetidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 171139188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).