3-[[4-(2-phenylethenylsulfonyl)piperazin-1-yl]methyl]quinazolin-4-one

C21H22N4O3S — CID 4834365

IUPAC3-[[4-(2-phenylethenylsulfonyl)piperazin-1-yl]methyl]quinazolin-4-one
SMILESO=c1c2ccccc2ncn1CN1CCN(S(=O)(=O)C=Cc2ccccc2)CC1
InChIInChI=1S/C21H22N4O3S/c26-21-19-8-4-5-9-20(19)22-16-24(21)17-23-11-13-25(14-12-23)29(27,28)15-10-18-6-2-1-3-7-18/h1-10,15-16H,11-14,17H2
InChIKeyWSPUKCUCBAVHTF-UHFFFAOYSA-N
MW410.50 g/mol
LogP1.97
Rot. Bonds5

About 3-[[4-(2-phenylethenylsulfonyl)piperazin-1-yl]methyl]quinazolin-4-one

3-[[4-(2-phenylethenylsulfonyl)piperazin-1-yl]methyl]quinazolin-4-one (PubChem CID 4834365) has the molecular formula C21H22N4O3S and a molecular weight of 410.50 g/mol. Its IUPAC name is 3-[[4-(2-phenylethenylsulfonyl)piperazin-1-yl]methyl]quinazolin-4-one.

Molecular Properties

Compound Name3-[[4-(2-phenylethenylsulfonyl)piperazin-1-yl]methyl]quinazolin-4-one
PubChem CID4834365
Molecular FormulaC21H22N4O3S
Molecular Weight410.50 g/mol
Exact Mass410.14
IUPAC Name3-[[4-(2-phenylethenylsulfonyl)piperazin-1-yl]methyl]quinazolin-4-one
SMILESO=c1c2ccccc2ncn1CN1CCN(S(=O)(=O)C=Cc2ccccc2)CC1
InChIInChI=1S/C21H22N4O3S/c26-21-19-8-4-5-9-20(19)22-16-24(21)17-23-11-13-25(14-12-23)29(27,28)15-10-18-6-2-1-3-7-18/h1-10,15-16H,11-14,17H2
InChIKeyWSPUKCUCBAVHTF-UHFFFAOYSA-N
XLogP1.97
TPSA75.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.50
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-[(E)-3-phenylprop-2-enyl]quinazolin-4-one
CID 7772208
3-[[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium-1-yl]methyl]-1,2,3-benzotriazin-4-one
CID 2475442
1-benzyl-3-[[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]methyl]imidazolidine-2,4,5-trione
CID 6216931
4-cyclopropyl-5-methyl-2-[[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]methyl]-1,2,4-triazole-3-thione
CID 9235075
3-[4-oxo-4-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]butyl]quinazolin-4-one
CID 71704392
3-[1-[(E)-2-phenylethenyl]sulfonylpiperidin-4-yl]pyrido[2,3-d]pyrimidin-4-one
CID 121021761
1-[(E)-2-phenylethenyl]sulfonylpyrrolidine
CID 18624669
2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]-1-piperidin-1-ylethanone
CID 8748884
3-ethyl-7-[(E)-2-phenylethenyl]sulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one
CID 128999583
5-methyl-2-[[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]methyl]-4-prop-2-enyl-1,2,4-triazole-3-thione
CID 27367901
1-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]butan-2-ol
CID 111105700
1-(4-methoxyphenyl)-3-[[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]methyl]imidazole-2-thione
CID 17477615

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(2-phenylethenylsulfonyl)piperazin-1-yl]methyl]quinazolin-4-one?
The IUPAC name of 3-[[4-(2-phenylethenylsulfonyl)piperazin-1-yl]methyl]quinazolin-4-one (CID 4834365) is 3-[[4-(2-phenylethenylsulfonyl)piperazin-1-yl]methyl]quinazolin-4-one.
What is the SMILES notation for 3-[[4-(2-phenylethenylsulfonyl)piperazin-1-yl]methyl]quinazolin-4-one?
The canonical SMILES for 3-[[4-(2-phenylethenylsulfonyl)piperazin-1-yl]methyl]quinazolin-4-one is O=c1c2ccccc2ncn1CN1CCN(S(=O)(=O)C=Cc2ccccc2)CC1.
What is the InChIKey of 3-[[4-(2-phenylethenylsulfonyl)piperazin-1-yl]methyl]quinazolin-4-one?
The InChIKey is WSPUKCUCBAVHTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O3S/c26-21-19-8-4-5-9-20(19)22-16-24(21)17-23-11-13-25(14-12-23)29(27,28)15-10-18-6-2-1-3-7-18/h1-10,15-16H,11-14,17H2.
What are the key properties of 3-[[4-(2-phenylethenylsulfonyl)piperazin-1-yl]methyl]quinazolin-4-one?
3-[[4-(2-phenylethenylsulfonyl)piperazin-1-yl]methyl]quinazolin-4-one has a molecular weight of 410.50 g/mol, XLogP of 1.97, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(2-phenylethenylsulfonyl)piperazin-1-yl]methyl]quinazolin-4-one is sourced from PubChem (CID 4834365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).