4-methoxy-3-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]sulfonylbenzoate

C21H24N2O5S — CID 8831411

IUPAC4-methoxy-3-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]sulfonylbenzoate
SMILESCOc1ccc(C(=O)[O-])cc1S(=O)(=O)N1CC[NH+](C/C=C/c2ccccc2)CC1
InChIInChI=1S/C21H24N2O5S/c1-28-19-10-9-18(21(24)25)16-20(19)29(26,27)23-14-12-22(13-15-23)11-5-8-17-6-3-2-4-7-17/h2-10,16H,11-15H2,1H3,(H,24,25)/b8-5+
InChIKeyPPHRNTOXPKGGQJ-VMPITWQZSA-N
MW416.50 g/mol
LogP-0.34
Rot. Bonds7

About 4-methoxy-3-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]sulfonylbenzoate

4-methoxy-3-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]sulfonylbenzoate (PubChem CID 8831411) has the molecular formula C21H24N2O5S and a molecular weight of 416.50 g/mol. Its IUPAC name is 4-methoxy-3-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]sulfonylbenzoate.

Molecular Properties

Compound Name4-methoxy-3-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]sulfonylbenzoate
PubChem CID8831411
Molecular FormulaC21H24N2O5S
Molecular Weight416.50 g/mol
Exact Mass416.14
IUPAC Name4-methoxy-3-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]sulfonylbenzoate
SMILESCOc1ccc(C(=O)[O-])cc1S(=O)(=O)N1CC[NH+](C/C=C/c2ccccc2)CC1
InChIInChI=1S/C21H24N2O5S/c1-28-19-10-9-18(21(24)25)16-20(19)29(26,27)23-14-12-22(13-15-23)11-5-8-17-6-3-2-4-7-17/h2-10,16H,11-15H2,1H3,(H,24,25)/b8-5+
InChIKeyPPHRNTOXPKGGQJ-VMPITWQZSA-N
XLogP-0.34
TPSA91.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.50
LogP ≤ 5-0.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-methoxyphenyl)sulfonyl-4-(3-phenylprop-2-enyl)piperazin-4-ium
CID 4751871
1-(2,5-dichlorophenyl)sulfonyl-4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium
CID 6200212
1-(4-methoxy-3-methylphenyl)sulfonyl-4-(3-phenylprop-2-enyl)piperazine
CID 991809
1-(4-methoxy-3-methylphenyl)sulfonyl-4-[(E)-3-phenylprop-2-enyl]piperazine
CID 991810
4-methoxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonylbenzoic acid
CID 2456144
1-(3-nitrophenyl)sulfonyl-4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium
CID 8744944
(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone
CID 28590967
1-[4-methoxy-3-[[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium-1-yl]methyl]phenyl]ethanone
CID 8748926
1-(4-methoxy-3-pyrrolidin-1-ylsulfonylphenyl)ethanone
CID 39382905
3-(4-benzhydrylpiperazin-1-yl)sulfonyl-4-methoxybenzoic acid
CID 3982835
(4-methylphenyl)-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]methanone chloride
CID 18531800
(Z)-4-hydroxy-4-oxobut-2-enoate;(E)-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]-4-(2,3,4-trimethoxyphenyl)but-3-en-1-one
CID 6435327

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-3-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]sulfonylbenzoate?
The IUPAC name of 4-methoxy-3-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]sulfonylbenzoate (CID 8831411) is 4-methoxy-3-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]sulfonylbenzoate.
What is the SMILES notation for 4-methoxy-3-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]sulfonylbenzoate?
The canonical SMILES for 4-methoxy-3-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]sulfonylbenzoate is COc1ccc(C(=O)[O-])cc1S(=O)(=O)N1CC[NH+](C/C=C/c2ccccc2)CC1.
What is the InChIKey of 4-methoxy-3-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]sulfonylbenzoate?
The InChIKey is PPHRNTOXPKGGQJ-VMPITWQZSA-N. The full InChI is InChI=1S/C21H24N2O5S/c1-28-19-10-9-18(21(24)25)16-20(19)29(26,27)23-14-12-22(13-15-23)11-5-8-17-6-3-2-4-7-17/h2-10,16H,11-15H2,1H3,(H,24,25)/b8-5+.
What are the key properties of 4-methoxy-3-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]sulfonylbenzoate?
4-methoxy-3-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]sulfonylbenzoate has a molecular weight of 416.50 g/mol, XLogP of -0.34, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-3-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]sulfonylbenzoate is sourced from PubChem (CID 8831411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).