4-[(E)-2-(4-bromophenyl)ethenyl]sulfonyl-1-[(1-pyridin-4-ylpiperidin-4-yl)amino]piperazin-2-one

C22H26BrN5O3S — CID 22727069

IUPAC4-[(E)-2-(4-bromophenyl)ethenyl]sulfonyl-1-[(1-pyridin-4-ylpiperidin-4-yl)amino]piperazin-2-one
SMILESO=C1CN(S(=O)(=O)/C=C/c2ccc(Br)cc2)CCN1NC1CCN(c2ccncc2)CC1
InChIInChI=1S/C22H26BrN5O3S/c23-19-3-1-18(2-4-19)9-16-32(30,31)27-14-15-28(22(29)17-27)25-20-7-12-26(13-8-20)21-5-10-24-11-6-21/h1-6,9-11,16,20,25H,7-8,12-15,17H2/b16-9+
InChIKeyXPCVJLMISVCBCP-CXUHLZMHSA-N
MW520.45 g/mol
LogP2.46
Rot. Bonds6

About 4-[(E)-2-(4-bromophenyl)ethenyl]sulfonyl-1-[(1-pyridin-4-ylpiperidin-4-yl)amino]piperazin-2-one

4-[(E)-2-(4-bromophenyl)ethenyl]sulfonyl-1-[(1-pyridin-4-ylpiperidin-4-yl)amino]piperazin-2-one (PubChem CID 22727069) has the molecular formula C22H26BrN5O3S and a molecular weight of 520.45 g/mol. Its IUPAC name is 4-[(E)-2-(4-bromophenyl)ethenyl]sulfonyl-1-[(1-pyridin-4-ylpiperidin-4-yl)amino]piperazin-2-one.

Molecular Properties

Compound Name4-[(E)-2-(4-bromophenyl)ethenyl]sulfonyl-1-[(1-pyridin-4-ylpiperidin-4-yl)amino]piperazin-2-one
PubChem CID22727069
Molecular FormulaC22H26BrN5O3S
Molecular Weight520.45 g/mol
Exact Mass519.09
IUPAC Name4-[(E)-2-(4-bromophenyl)ethenyl]sulfonyl-1-[(1-pyridin-4-ylpiperidin-4-yl)amino]piperazin-2-one
SMILESO=C1CN(S(=O)(=O)/C=C/c2ccc(Br)cc2)CCN1NC1CCN(c2ccncc2)CC1
InChIInChI=1S/C22H26BrN5O3S/c23-19-3-1-18(2-4-19)9-16-32(30,31)27-14-15-28(22(29)17-27)25-20-7-12-26(13-8-20)21-5-10-24-11-6-21/h1-6,9-11,16,20,25H,7-8,12-15,17H2/b16-9+
InChIKeyXPCVJLMISVCBCP-CXUHLZMHSA-N
XLogP2.46
TPSA85.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.45
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-(4-bromophenyl)ethenyl]sulfonyl-1-[(1-pyridin-4-ylpiperidin-4-yl)amino]piperazin-2-one?
The IUPAC name of 4-[(E)-2-(4-bromophenyl)ethenyl]sulfonyl-1-[(1-pyridin-4-ylpiperidin-4-yl)amino]piperazin-2-one (CID 22727069) is 4-[(E)-2-(4-bromophenyl)ethenyl]sulfonyl-1-[(1-pyridin-4-ylpiperidin-4-yl)amino]piperazin-2-one.
What is the SMILES notation for 4-[(E)-2-(4-bromophenyl)ethenyl]sulfonyl-1-[(1-pyridin-4-ylpiperidin-4-yl)amino]piperazin-2-one?
The canonical SMILES for 4-[(E)-2-(4-bromophenyl)ethenyl]sulfonyl-1-[(1-pyridin-4-ylpiperidin-4-yl)amino]piperazin-2-one is O=C1CN(S(=O)(=O)/C=C/c2ccc(Br)cc2)CCN1NC1CCN(c2ccncc2)CC1.
What is the InChIKey of 4-[(E)-2-(4-bromophenyl)ethenyl]sulfonyl-1-[(1-pyridin-4-ylpiperidin-4-yl)amino]piperazin-2-one?
The InChIKey is XPCVJLMISVCBCP-CXUHLZMHSA-N. The full InChI is InChI=1S/C22H26BrN5O3S/c23-19-3-1-18(2-4-19)9-16-32(30,31)27-14-15-28(22(29)17-27)25-20-7-12-26(13-8-20)21-5-10-24-11-6-21/h1-6,9-11,16,20,25H,7-8,12-15,17H2/b16-9+.
What are the key properties of 4-[(E)-2-(4-bromophenyl)ethenyl]sulfonyl-1-[(1-pyridin-4-ylpiperidin-4-yl)amino]piperazin-2-one?
4-[(E)-2-(4-bromophenyl)ethenyl]sulfonyl-1-[(1-pyridin-4-ylpiperidin-4-yl)amino]piperazin-2-one has a molecular weight of 520.45 g/mol, XLogP of 2.46, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-(4-bromophenyl)ethenyl]sulfonyl-1-[(1-pyridin-4-ylpiperidin-4-yl)amino]piperazin-2-one is sourced from PubChem (CID 22727069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).