ethyl 4-[(E)-2-phenylethenyl]sulfonylpiperazine-1-carboxylate

C15H20N2O4S — CID 737563

IUPACethyl 4-[(E)-2-phenylethenyl]sulfonylpiperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1
InChIInChI=1S/C15H20N2O4S/c1-2-21-15(18)16-9-11-17(12-10-16)22(19,20)13-8-14-6-4-3-5-7-14/h3-8,13H,2,9-12H2,1H3/b13-8+
InChIKeyQXAWBTFJHOLOBH-MDWZMJQESA-N
MW324.40 g/mol
LogP1.76
Rot. Bonds4

About ethyl 4-[(E)-2-phenylethenyl]sulfonylpiperazine-1-carboxylate

ethyl 4-[(E)-2-phenylethenyl]sulfonylpiperazine-1-carboxylate (PubChem CID 737563) has the molecular formula C15H20N2O4S and a molecular weight of 324.40 g/mol. Its IUPAC name is ethyl 4-[(E)-2-phenylethenyl]sulfonylpiperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(E)-2-phenylethenyl]sulfonylpiperazine-1-carboxylate
PubChem CID737563
Molecular FormulaC15H20N2O4S
Molecular Weight324.40 g/mol
Exact Mass324.11
IUPAC Nameethyl 4-[(E)-2-phenylethenyl]sulfonylpiperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1
InChIInChI=1S/C15H20N2O4S/c1-2-21-15(18)16-9-11-17(12-10-16)22(19,20)13-8-14-6-4-3-5-7-14/h3-8,13H,2,9-12H2,1H3/b13-8+
InChIKeyQXAWBTFJHOLOBH-MDWZMJQESA-N
XLogP1.76
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.40
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-ethoxy-1-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]ethanone
CID 9496780
ethyl 4-(3-phenylprop-2-enoyl)piperazine-1-carboxylate
CID 3334141
ethyl 2-methyl-6-[4-[(E)-2-phenylethenyl]sulfonylpiperazine-1-carbonyl]pyridine-3-carboxylate
CID 55630440
ethyl 2,5-dimethyl-1-[2-oxo-2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]ethyl]pyrrole-3-carboxylate
CID 34240113
(2-methylcyclopropyl)-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]methanone
CID 51154227
2-(2-methylphenyl)sulfanyl-1-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]ethanone
CID 75460097
3-(2-methylphenoxy)-1-[4-(2-phenylethenylsulfonyl)piperazin-1-yl]propan-1-one
CID 4795383
2-(4-chloro-2-methylphenoxy)-1-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]ethanone
CID 16583538
(2S)-2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]propanamide
CID 8748577
2-(2-fluorophenoxy)-1-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]ethanone
CID 2579941
2-(3-methoxyphenyl)-1-[4-(2-phenylethenylsulfonyl)piperazin-1-yl]ethanone
CID 78568583
1-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]-2-(3,4,5-trimethoxyphenyl)ethanone
CID 38083980

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(E)-2-phenylethenyl]sulfonylpiperazine-1-carboxylate?
The IUPAC name of ethyl 4-[(E)-2-phenylethenyl]sulfonylpiperazine-1-carboxylate (CID 737563) is ethyl 4-[(E)-2-phenylethenyl]sulfonylpiperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[(E)-2-phenylethenyl]sulfonylpiperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[(E)-2-phenylethenyl]sulfonylpiperazine-1-carboxylate is CCOC(=O)N1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1.
What is the InChIKey of ethyl 4-[(E)-2-phenylethenyl]sulfonylpiperazine-1-carboxylate?
The InChIKey is QXAWBTFJHOLOBH-MDWZMJQESA-N. The full InChI is InChI=1S/C15H20N2O4S/c1-2-21-15(18)16-9-11-17(12-10-16)22(19,20)13-8-14-6-4-3-5-7-14/h3-8,13H,2,9-12H2,1H3/b13-8+.
What are the key properties of ethyl 4-[(E)-2-phenylethenyl]sulfonylpiperazine-1-carboxylate?
ethyl 4-[(E)-2-phenylethenyl]sulfonylpiperazine-1-carboxylate has a molecular weight of 324.40 g/mol, XLogP of 1.76, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(E)-2-phenylethenyl]sulfonylpiperazine-1-carboxylate is sourced from PubChem (CID 737563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).