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

C20H18FN3O3S — CID 7942116

IUPAC2-[4-[(E)-3-(4-fluorophenyl)prop-2-enoyl]piperazin-1-yl]sulfonylbenzonitrile
SMILESN#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)/C=C/c2ccc(F)cc2)CC1
InChIInChI=1S/C20H18FN3O3S/c21-18-8-5-16(6-9-18)7-10-20(25)23-11-13-24(14-12-23)28(26,27)19-4-2-1-3-17(19)15-22/h1-10H,11-14H2/b10-7+
InChIKeyCWCUXMQIVLLWDM-JXMROGBWSA-N
MW399.45 g/mol
LogP2.24
Rot. Bonds4

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

2-[4-[(E)-3-(4-fluorophenyl)prop-2-enoyl]piperazin-1-yl]sulfonylbenzonitrile (PubChem CID 7942116) has the molecular formula C20H18FN3O3S and a molecular weight of 399.45 g/mol. Its IUPAC name is 2-[4-[(E)-3-(4-fluorophenyl)prop-2-enoyl]piperazin-1-yl]sulfonylbenzonitrile.

Molecular Properties

Compound Name2-[4-[(E)-3-(4-fluorophenyl)prop-2-enoyl]piperazin-1-yl]sulfonylbenzonitrile
PubChem CID7942116
Molecular FormulaC20H18FN3O3S
Molecular Weight399.45 g/mol
Exact Mass399.11
IUPAC Name2-[4-[(E)-3-(4-fluorophenyl)prop-2-enoyl]piperazin-1-yl]sulfonylbenzonitrile
SMILESN#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)/C=C/c2ccc(F)cc2)CC1
InChIInChI=1S/C20H18FN3O3S/c21-18-8-5-16(6-9-18)7-10-20(25)23-11-13-24(14-12-23)28(26,27)19-4-2-1-3-17(19)15-22/h1-10H,11-14H2/b10-7+
InChIKeyCWCUXMQIVLLWDM-JXMROGBWSA-N
XLogP2.24
TPSA81.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.45
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(4-fluorophenyl)prop-2-enoyl]piperazin-1-yl]sulfonylbenzonitrile?
The IUPAC name of 2-[4-[(E)-3-(4-fluorophenyl)prop-2-enoyl]piperazin-1-yl]sulfonylbenzonitrile (CID 7942116) is 2-[4-[(E)-3-(4-fluorophenyl)prop-2-enoyl]piperazin-1-yl]sulfonylbenzonitrile.
What is the SMILES notation for 2-[4-[(E)-3-(4-fluorophenyl)prop-2-enoyl]piperazin-1-yl]sulfonylbenzonitrile?
The canonical SMILES for 2-[4-[(E)-3-(4-fluorophenyl)prop-2-enoyl]piperazin-1-yl]sulfonylbenzonitrile is N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)/C=C/c2ccc(F)cc2)CC1.
What is the InChIKey of 2-[4-[(E)-3-(4-fluorophenyl)prop-2-enoyl]piperazin-1-yl]sulfonylbenzonitrile?
The InChIKey is CWCUXMQIVLLWDM-JXMROGBWSA-N. The full InChI is InChI=1S/C20H18FN3O3S/c21-18-8-5-16(6-9-18)7-10-20(25)23-11-13-24(14-12-23)28(26,27)19-4-2-1-3-17(19)15-22/h1-10H,11-14H2/b10-7+.
What are the key properties of 2-[4-[(E)-3-(4-fluorophenyl)prop-2-enoyl]piperazin-1-yl]sulfonylbenzonitrile?
2-[4-[(E)-3-(4-fluorophenyl)prop-2-enoyl]piperazin-1-yl]sulfonylbenzonitrile has a molecular weight of 399.45 g/mol, XLogP of 2.24, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(E)-3-(4-fluorophenyl)prop-2-enoyl]piperazin-1-yl]sulfonylbenzonitrile is sourced from PubChem (CID 7942116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).