(E)-3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonylphenyl]prop-2-enoic acid

C20H22N2O5S — CID 67010298

IUPAC(E)-3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonylphenyl]prop-2-enoic acid
SMILESCOc1ccccc1N1CCN(S(=O)(=O)c2cccc(/C=C/C(=O)O)c2)CC1
InChIInChI=1S/C20H22N2O5S/c1-27-19-8-3-2-7-18(19)21-11-13-22(14-12-21)28(25,26)17-6-4-5-16(15-17)9-10-20(23)24/h2-10,15H,11-14H2,1H3,(H,23,24)/b10-9+
InChIKeyTVJMEJSGULEDSX-MDZDMXLPSA-N
MW402.47 g/mol
LogP2.30
Rot. Bonds6

About (E)-3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonylphenyl]prop-2-enoic acid

(E)-3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonylphenyl]prop-2-enoic acid (PubChem CID 67010298) has the molecular formula C20H22N2O5S and a molecular weight of 402.47 g/mol. Its IUPAC name is (E)-3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonylphenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonylphenyl]prop-2-enoic acid
PubChem CID67010298
Molecular FormulaC20H22N2O5S
Molecular Weight402.47 g/mol
Exact Mass402.12
IUPAC Name(E)-3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonylphenyl]prop-2-enoic acid
SMILESCOc1ccccc1N1CCN(S(=O)(=O)c2cccc(/C=C/C(=O)O)c2)CC1
InChIInChI=1S/C20H22N2O5S/c1-27-19-8-3-2-7-18(19)21-11-13-22(14-12-21)28(25,26)17-6-4-5-16(15-17)9-10-20(23)24/h2-10,15H,11-14H2,1H3,(H,23,24)/b10-9+
InChIKeyTVJMEJSGULEDSX-MDZDMXLPSA-N
XLogP2.30
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.47
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-hydroxy-3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonylphenyl]prop-2-enamide
CID 90827276
2-methoxy-5-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonylbenzoic acid
CID 2324705
3-[3-[4-(2-chlorophenyl)piperazin-1-yl]sulfonylphenyl]prop-2-enoyl chloride
CID 91178970
(E)-1-hydroxy-4-[4-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonylphenyl]but-3-en-2-one
CID 58509577
1-(3,4-dimethoxyphenyl)sulfonyl-4-(2-methoxyphenyl)piperazine
CID 1201987
3-(3-thiomorpholin-4-ylsulfonylphenyl)prop-2-enoic acid
CID 76907292
3-[3-(4-hydroxypiperidin-1-yl)sulfonylphenyl]prop-2-enoic acid
CID 76907058
(E)-4-[3-[4-(2-fluorophenyl)piperazin-1-yl]sulfonylphenyl]-1-hydroxybut-3-en-2-one
CID 58509582
1-(3,5-dichlorophenyl)sulfonyl-4-(2-methoxyphenyl)piperazine
CID 2741701
(E)-3-[3-(3,4-dihydroxypyrrolidin-1-yl)sulfonylphenyl]prop-2-enoic acid
CID 106673603
4-methoxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonylbenzoic acid
CID 2456144
1-[4-(benzenesulfonyl)piperazin-1-yl]-3-(3-methoxyphenyl)prop-2-en-1-one
CID 3302786

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonylphenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonylphenyl]prop-2-enoic acid (CID 67010298) is (E)-3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonylphenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonylphenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonylphenyl]prop-2-enoic acid is COc1ccccc1N1CCN(S(=O)(=O)c2cccc(/C=C/C(=O)O)c2)CC1.
What is the InChIKey of (E)-3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonylphenyl]prop-2-enoic acid?
The InChIKey is TVJMEJSGULEDSX-MDZDMXLPSA-N. The full InChI is InChI=1S/C20H22N2O5S/c1-27-19-8-3-2-7-18(19)21-11-13-22(14-12-21)28(25,26)17-6-4-5-16(15-17)9-10-20(23)24/h2-10,15H,11-14H2,1H3,(H,23,24)/b10-9+.
What are the key properties of (E)-3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonylphenyl]prop-2-enoic acid?
(E)-3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonylphenyl]prop-2-enoic acid has a molecular weight of 402.47 g/mol, XLogP of 2.30, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonylphenyl]prop-2-enoic acid is sourced from PubChem (CID 67010298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).