2-[4-[(E)-3-(furan-2-yl)prop-2-enoyl]piperazin-1-yl]sulfonylbenzonitrile

C18H17N3O4S — CID 6215093

IUPAC2-[4-[(E)-3-(furan-2-yl)prop-2-enoyl]piperazin-1-yl]sulfonylbenzonitrile
SMILESN#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)/C=C/c2ccco2)CC1
InChIInChI=1S/C18H17N3O4S/c19-14-15-4-1-2-6-17(15)26(23,24)21-11-9-20(10-12-21)18(22)8-7-16-5-3-13-25-16/h1-8,13H,9-12H2/b8-7+
InChIKeyCUDJBUARPXZUOX-BQYQJAHWSA-N
MW371.42 g/mol
LogP1.70
Rot. Bonds4

About 2-[4-[(E)-3-(furan-2-yl)prop-2-enoyl]piperazin-1-yl]sulfonylbenzonitrile

2-[4-[(E)-3-(furan-2-yl)prop-2-enoyl]piperazin-1-yl]sulfonylbenzonitrile (PubChem CID 6215093) has the molecular formula C18H17N3O4S and a molecular weight of 371.42 g/mol. Its IUPAC name is 2-[4-[(E)-3-(furan-2-yl)prop-2-enoyl]piperazin-1-yl]sulfonylbenzonitrile.

Molecular Properties

Compound Name2-[4-[(E)-3-(furan-2-yl)prop-2-enoyl]piperazin-1-yl]sulfonylbenzonitrile
PubChem CID6215093
Molecular FormulaC18H17N3O4S
Molecular Weight371.42 g/mol
Exact Mass371.09
IUPAC Name2-[4-[(E)-3-(furan-2-yl)prop-2-enoyl]piperazin-1-yl]sulfonylbenzonitrile
SMILESN#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)/C=C/c2ccco2)CC1
InChIInChI=1S/C18H17N3O4S/c19-14-15-4-1-2-6-17(15)26(23,24)21-11-9-20(10-12-21)18(22)8-7-16-5-3-13-25-16/h1-8,13H,9-12H2/b8-7+
InChIKeyCUDJBUARPXZUOX-BQYQJAHWSA-N
XLogP1.70
TPSA94.62 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.42
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-3-(furan-2-yl)prop-2-enoyl]piperazin-1-yl]sulfonylbenzonitrile?
The IUPAC name of 2-[4-[(E)-3-(furan-2-yl)prop-2-enoyl]piperazin-1-yl]sulfonylbenzonitrile (CID 6215093) is 2-[4-[(E)-3-(furan-2-yl)prop-2-enoyl]piperazin-1-yl]sulfonylbenzonitrile.
What is the SMILES notation for 2-[4-[(E)-3-(furan-2-yl)prop-2-enoyl]piperazin-1-yl]sulfonylbenzonitrile?
The canonical SMILES for 2-[4-[(E)-3-(furan-2-yl)prop-2-enoyl]piperazin-1-yl]sulfonylbenzonitrile is N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)/C=C/c2ccco2)CC1.
What is the InChIKey of 2-[4-[(E)-3-(furan-2-yl)prop-2-enoyl]piperazin-1-yl]sulfonylbenzonitrile?
The InChIKey is CUDJBUARPXZUOX-BQYQJAHWSA-N. The full InChI is InChI=1S/C18H17N3O4S/c19-14-15-4-1-2-6-17(15)26(23,24)21-11-9-20(10-12-21)18(22)8-7-16-5-3-13-25-16/h1-8,13H,9-12H2/b8-7+.
What are the key properties of 2-[4-[(E)-3-(furan-2-yl)prop-2-enoyl]piperazin-1-yl]sulfonylbenzonitrile?
2-[4-[(E)-3-(furan-2-yl)prop-2-enoyl]piperazin-1-yl]sulfonylbenzonitrile has a molecular weight of 371.42 g/mol, XLogP of 1.70, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(E)-3-(furan-2-yl)prop-2-enoyl]piperazin-1-yl]sulfonylbenzonitrile is sourced from PubChem (CID 6215093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).