2-[[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]methyl]-3H-quinazolin-4-one

C21H22N4O3S — CID 135519985

IUPAC2-[[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]methyl]-3H-quinazolin-4-one
SMILESO=c1[nH]c(CN2CCN(S(=O)(=O)/C=C/c3ccccc3)CC2)nc2ccccc12
InChIInChI=1S/C21H22N4O3S/c26-21-18-8-4-5-9-19(18)22-20(23-21)16-24-11-13-25(14-12-24)29(27,28)15-10-17-6-2-1-3-7-17/h1-10,15H,11-14,16H2,(H,22,23,26)/b15-10+
InChIKeyLGAVONNTIUHYMW-XNTDXEJSSA-N
MW410.50 g/mol
LogP2.04
Rot. Bonds5

About 2-[[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]methyl]-3H-quinazolin-4-one

2-[[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]methyl]-3H-quinazolin-4-one (PubChem CID 135519985) has the molecular formula C21H22N4O3S and a molecular weight of 410.50 g/mol. Its IUPAC name is 2-[[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]methyl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]methyl]-3H-quinazolin-4-one
PubChem CID135519985
Molecular FormulaC21H22N4O3S
Molecular Weight410.50 g/mol
Exact Mass410.14
IUPAC Name2-[[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]methyl]-3H-quinazolin-4-one
SMILESO=c1[nH]c(CN2CCN(S(=O)(=O)/C=C/c3ccccc3)CC2)nc2ccccc12
InChIInChI=1S/C21H22N4O3S/c26-21-18-8-4-5-9-19(18)22-20(23-21)16-24-11-13-25(14-12-24)29(27,28)15-10-17-6-2-1-3-7-17/h1-10,15H,11-14,16H2,(H,22,23,26)/b15-10+
InChIKeyLGAVONNTIUHYMW-XNTDXEJSSA-N
XLogP2.04
TPSA86.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.50
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]methyl]-3H-quinazolin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]methyl]-3H-quinazolin-4-one?
The IUPAC name of 2-[[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]methyl]-3H-quinazolin-4-one (CID 135519985) is 2-[[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]methyl]-3H-quinazolin-4-one.
What is the SMILES notation for 2-[[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]methyl]-3H-quinazolin-4-one?
The canonical SMILES for 2-[[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]methyl]-3H-quinazolin-4-one is O=c1[nH]c(CN2CCN(S(=O)(=O)/C=C/c3ccccc3)CC2)nc2ccccc12.
What is the InChIKey of 2-[[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]methyl]-3H-quinazolin-4-one?
The InChIKey is LGAVONNTIUHYMW-XNTDXEJSSA-N. The full InChI is InChI=1S/C21H22N4O3S/c26-21-18-8-4-5-9-19(18)22-20(23-21)16-24-11-13-25(14-12-24)29(27,28)15-10-17-6-2-1-3-7-17/h1-10,15H,11-14,16H2,(H,22,23,26)/b15-10+.
What are the key properties of 2-[[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]methyl]-3H-quinazolin-4-one?
2-[[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]methyl]-3H-quinazolin-4-one has a molecular weight of 410.50 g/mol, XLogP of 2.04, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]methyl]-3H-quinazolin-4-one is sourced from PubChem (CID 135519985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).