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

C19H24N2O3S — CID 8725059

IUPACphenyl 2-[4-(2-methylphenyl)piperazin-1-yl]ethanesulfonate
SMILESCc1ccccc1N1CCN(CCS(=O)(=O)Oc2ccccc2)CC1
InChIInChI=1S/C19H24N2O3S/c1-17-7-5-6-10-19(17)21-13-11-20(12-14-21)15-16-25(22,23)24-18-8-3-2-4-9-18/h2-10H,11-16H2,1H3
InChIKeyNGIPYAKRDFFHHR-UHFFFAOYSA-N
MW360.48 g/mol
LogP2.53
Rot. Bonds6

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

phenyl 2-[4-(2-methylphenyl)piperazin-1-yl]ethanesulfonate (PubChem CID 8725059) has the molecular formula C19H24N2O3S and a molecular weight of 360.48 g/mol. Its IUPAC name is phenyl 2-[4-(2-methylphenyl)piperazin-1-yl]ethanesulfonate.

Molecular Properties

Compound Namephenyl 2-[4-(2-methylphenyl)piperazin-1-yl]ethanesulfonate
PubChem CID8725059
Molecular FormulaC19H24N2O3S
Molecular Weight360.48 g/mol
Exact Mass360.15
IUPAC Namephenyl 2-[4-(2-methylphenyl)piperazin-1-yl]ethanesulfonate
SMILESCc1ccccc1N1CCN(CCS(=O)(=O)Oc2ccccc2)CC1
InChIInChI=1S/C19H24N2O3S/c1-17-7-5-6-10-19(17)21-13-11-20(12-14-21)15-16-25(22,23)24-18-8-3-2-4-9-18/h2-10H,11-16H2,1H3
InChIKeyNGIPYAKRDFFHHR-UHFFFAOYSA-N
XLogP2.53
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.48
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

phenyl 2-[4-(2-hydroxyphenyl)piperazin-1-yl]ethanesulfonate
CID 8528524
phenyl 2-[4-(3-chlorophenyl)piperazin-1-yl]ethanesulfonate
CID 8529702
oxalic acid;phenyl 2-piperidin-1-ylethanesulfonate
CID 2829837
1-[2-(benzenesulfonyl)ethyl]-4-(2,3-dimethylphenyl)piperazine
CID 51170901
phenyl 2-[4-(2-thiophen-2-ylethyl)piperazin-1-yl]ethanesulfonate
CID 47535018
phenyl 2-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]ethanesulfonate
CID 39747300
1-ethylsulfonyl-4-(2-methylphenyl)piperazine
CID 6468889
diphenyl ethane-1,2-disulfonate
CID 4219954
2-[4-(2-methylphenyl)piperazin-1-yl]acetamide
CID 3088677
N'-[3-[4-(2-methylphenyl)piperazin-1-yl]propyl]ethane-1,2-diamine
CID 10492743
1-[2-(benzenesulfonyl)ethyl]-4-(2-methoxyphenyl)piperazine
CID 31338508
[3-[4-(2-methylphenyl)piperazin-1-yl]-1-phenylpropyl] carbamate
CID 67281007

Frequently Asked Questions

What is the IUPAC name of phenyl 2-[4-(2-methylphenyl)piperazin-1-yl]ethanesulfonate?
The IUPAC name of phenyl 2-[4-(2-methylphenyl)piperazin-1-yl]ethanesulfonate (CID 8725059) is phenyl 2-[4-(2-methylphenyl)piperazin-1-yl]ethanesulfonate.
What is the SMILES notation for phenyl 2-[4-(2-methylphenyl)piperazin-1-yl]ethanesulfonate?
The canonical SMILES for phenyl 2-[4-(2-methylphenyl)piperazin-1-yl]ethanesulfonate is Cc1ccccc1N1CCN(CCS(=O)(=O)Oc2ccccc2)CC1.
What is the InChIKey of phenyl 2-[4-(2-methylphenyl)piperazin-1-yl]ethanesulfonate?
The InChIKey is NGIPYAKRDFFHHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2O3S/c1-17-7-5-6-10-19(17)21-13-11-20(12-14-21)15-16-25(22,23)24-18-8-3-2-4-9-18/h2-10H,11-16H2,1H3.
What are the key properties of phenyl 2-[4-(2-methylphenyl)piperazin-1-yl]ethanesulfonate?
phenyl 2-[4-(2-methylphenyl)piperazin-1-yl]ethanesulfonate has a molecular weight of 360.48 g/mol, XLogP of 2.53, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 2-[4-(2-methylphenyl)piperazin-1-yl]ethanesulfonate is sourced from PubChem (CID 8725059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).