5-phenyl-2-[[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium-1-yl]methyl]-1,3-oxazole

C22H24N3O3S+ — CID 8748661

IUPAC5-phenyl-2-[[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium-1-yl]methyl]-1,3-oxazole
SMILESO=S(=O)(/C=C/c1ccccc1)N1CC[NH+](Cc2ncc(-c3ccccc3)o2)CC1
InChIInChI=1S/C22H23N3O3S/c26-29(27,16-11-19-7-3-1-4-8-19)25-14-12-24(13-15-25)18-22-23-17-21(28-22)20-9-5-2-6-10-20/h1-11,16-17H,12-15,18H2/p+1/b16-11+
InChIKeyKUHFYKZXAJFXHD-LFIBNONCSA-O
MW410.52 g/mol
LogP2.04
Rot. Bonds6

About 5-phenyl-2-[[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium-1-yl]methyl]-1,3-oxazole

5-phenyl-2-[[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium-1-yl]methyl]-1,3-oxazole (PubChem CID 8748661) has the molecular formula C22H24N3O3S+ and a molecular weight of 410.52 g/mol. Its IUPAC name is 5-phenyl-2-[[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium-1-yl]methyl]-1,3-oxazole.

Molecular Properties

Compound Name5-phenyl-2-[[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium-1-yl]methyl]-1,3-oxazole
PubChem CID8748661
Molecular FormulaC22H24N3O3S+
Molecular Weight410.52 g/mol
Exact Mass410.15
IUPAC Name5-phenyl-2-[[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium-1-yl]methyl]-1,3-oxazole
SMILESO=S(=O)(/C=C/c1ccccc1)N1CC[NH+](Cc2ncc(-c3ccccc3)o2)CC1
InChIInChI=1S/C22H23N3O3S/c26-29(27,16-11-19-7-3-1-4-8-19)25-14-12-24(13-15-25)18-22-23-17-21(28-22)20-9-5-2-6-10-20/h1-11,16-17H,12-15,18H2/p+1/b16-11+
InChIKeyKUHFYKZXAJFXHD-LFIBNONCSA-O
XLogP2.04
TPSA67.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.52
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 5-phenyl-2-[[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium-1-yl]methyl]-1,3-oxazole with MolForge

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Related Compounds

2-[[4-(3-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-5-phenyl-1,3-oxazole
CID 8966508
1-(2-phenoxyethyl)-4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium
CID 8748510
7,8-dimethyl-4-[[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium-1-yl]methyl]chromen-2-one
CID 2690568
(3aR,7aS)-2-[[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium-1-yl]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 7911254
1-[(5-chloro-2-methoxyphenyl)methyl]-4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium
CID 8689650
1-[2-(2-methylphenoxy)ethyl]-4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium
CID 8748482
2-[[4-(3-chlorophenyl)piperazin-1-ium-1-yl]methyl]-5-(4-fluorophenyl)-1,3-oxazole
CID 9028352
2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium-1-yl]-N,N-di(propan-2-yl)acetamide
CID 8748979
3-[[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium-1-yl]methyl]-1,2,3-benzotriazin-4-one
CID 2475442
(2S)-2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium-1-yl]-N,N-di(propan-2-yl)propanamide
CID 9493426
1-(4-methylpiperidin-1-yl)-2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium-1-yl]ethanone
CID 8748879
1-phenyl-4-(2-phenylethenylsulfonyl)piperazine
CID 877215

Frequently Asked Questions

What is the IUPAC name of 5-phenyl-2-[[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium-1-yl]methyl]-1,3-oxazole?
The IUPAC name of 5-phenyl-2-[[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium-1-yl]methyl]-1,3-oxazole (CID 8748661) is 5-phenyl-2-[[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium-1-yl]methyl]-1,3-oxazole.
What is the SMILES notation for 5-phenyl-2-[[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium-1-yl]methyl]-1,3-oxazole?
The canonical SMILES for 5-phenyl-2-[[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium-1-yl]methyl]-1,3-oxazole is O=S(=O)(/C=C/c1ccccc1)N1CC[NH+](Cc2ncc(-c3ccccc3)o2)CC1.
What is the InChIKey of 5-phenyl-2-[[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium-1-yl]methyl]-1,3-oxazole?
The InChIKey is KUHFYKZXAJFXHD-LFIBNONCSA-O. The full InChI is InChI=1S/C22H23N3O3S/c26-29(27,16-11-19-7-3-1-4-8-19)25-14-12-24(13-15-25)18-22-23-17-21(28-22)20-9-5-2-6-10-20/h1-11,16-17H,12-15,18H2/p+1/b16-11+.
What are the key properties of 5-phenyl-2-[[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium-1-yl]methyl]-1,3-oxazole?
5-phenyl-2-[[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium-1-yl]methyl]-1,3-oxazole has a molecular weight of 410.52 g/mol, XLogP of 2.04, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-phenyl-2-[[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium-1-yl]methyl]-1,3-oxazole is sourced from PubChem (CID 8748661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).