phenyl 2-[4-(2-thiophen-2-ylethyl)piperazin-1-yl]ethanesulfonate

C18H24N2O3S2 — CID 47535018

IUPACphenyl 2-[4-(2-thiophen-2-ylethyl)piperazin-1-yl]ethanesulfonate
SMILESO=S(=O)(CCN1CCN(CCc2cccs2)CC1)Oc1ccccc1
InChIInChI=1S/C18H24N2O3S2/c21-25(22,23-17-5-2-1-3-6-17)16-14-20-12-10-19(11-13-20)9-8-18-7-4-15-24-18/h1-7,15H,8-14,16H2
InChIKeyZSWQCMRSQXQHLO-UHFFFAOYSA-N
MW380.53 g/mol
LogP2.32
Rot. Bonds8

About phenyl 2-[4-(2-thiophen-2-ylethyl)piperazin-1-yl]ethanesulfonate

phenyl 2-[4-(2-thiophen-2-ylethyl)piperazin-1-yl]ethanesulfonate (PubChem CID 47535018) has the molecular formula C18H24N2O3S2 and a molecular weight of 380.53 g/mol. Its IUPAC name is phenyl 2-[4-(2-thiophen-2-ylethyl)piperazin-1-yl]ethanesulfonate.

Molecular Properties

Compound Namephenyl 2-[4-(2-thiophen-2-ylethyl)piperazin-1-yl]ethanesulfonate
PubChem CID47535018
Molecular FormulaC18H24N2O3S2
Molecular Weight380.53 g/mol
Exact Mass380.12
IUPAC Namephenyl 2-[4-(2-thiophen-2-ylethyl)piperazin-1-yl]ethanesulfonate
SMILESO=S(=O)(CCN1CCN(CCc2cccs2)CC1)Oc1ccccc1
InChIInChI=1S/C18H24N2O3S2/c21-25(22,23-17-5-2-1-3-6-17)16-14-20-12-10-19(11-13-20)9-8-18-7-4-15-24-18/h1-7,15H,8-14,16H2
InChIKeyZSWQCMRSQXQHLO-UHFFFAOYSA-N
XLogP2.32
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.53
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

phenyl 2-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]ethanesulfonate
CID 39747300
phenyl 2-[4-(2-hydroxyphenyl)piperazin-1-yl]ethanesulfonate
CID 8528524
4-[2-[4-(2-thiophen-2-ylethyl)piperazin-1-yl]ethyl]morpholine
CID 60575640
phenyl 2-[4-(oxolane-2-carbonyl)piperazin-1-yl]ethanesulfonate
CID 18292590
1-[4-(2-phenoxyethyl)piperazin-1-yl]-3-thiophen-2-ylpropan-1-one
CID 110638111
1-(2,5-dimethoxyphenyl)sulfonyl-4-(2-thiophen-2-ylethyl)piperazine
CID 3836701
phenyl 2-[4-(cyclopropylcarbamoyl)piperidin-1-yl]ethanesulfonate
CID 55915492
1-[4-[4-(2-thiophen-2-ylethyl)piperazin-1-yl]sulfonylphenyl]ethanone
CID 60580836
1-(2-methylsulfonylethyl)-4-(2-phenoxyethyl)piperazine
CID 78792856
N-[1-(2-thiophen-2-ylethyl)piperidin-4-ylidene]hydroxylamine
CID 63775315
N-(2-acetylphenyl)-2-[4-(2-thiophen-2-ylethyl)piperazin-1-yl]acetamide
CID 47073375
(1-methylpyrazol-4-yl)-[4-(2-thiophen-2-ylethyl)piperazin-1-yl]methanone
CID 56819060

Frequently Asked Questions

What is the IUPAC name of phenyl 2-[4-(2-thiophen-2-ylethyl)piperazin-1-yl]ethanesulfonate?
The IUPAC name of phenyl 2-[4-(2-thiophen-2-ylethyl)piperazin-1-yl]ethanesulfonate (CID 47535018) is phenyl 2-[4-(2-thiophen-2-ylethyl)piperazin-1-yl]ethanesulfonate.
What is the SMILES notation for phenyl 2-[4-(2-thiophen-2-ylethyl)piperazin-1-yl]ethanesulfonate?
The canonical SMILES for phenyl 2-[4-(2-thiophen-2-ylethyl)piperazin-1-yl]ethanesulfonate is O=S(=O)(CCN1CCN(CCc2cccs2)CC1)Oc1ccccc1.
What is the InChIKey of phenyl 2-[4-(2-thiophen-2-ylethyl)piperazin-1-yl]ethanesulfonate?
The InChIKey is ZSWQCMRSQXQHLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O3S2/c21-25(22,23-17-5-2-1-3-6-17)16-14-20-12-10-19(11-13-20)9-8-18-7-4-15-24-18/h1-7,15H,8-14,16H2.
What are the key properties of phenyl 2-[4-(2-thiophen-2-ylethyl)piperazin-1-yl]ethanesulfonate?
phenyl 2-[4-(2-thiophen-2-ylethyl)piperazin-1-yl]ethanesulfonate has a molecular weight of 380.53 g/mol, XLogP of 2.32, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 2-[4-(2-thiophen-2-ylethyl)piperazin-1-yl]ethanesulfonate is sourced from PubChem (CID 47535018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).