[4-[2-(4-methylpiperazin-1-yl)phenyl]phenyl]methyl methanesulfonate

C19H24N2O3S — CID 86595019

IUPAC[4-[2-(4-methylpiperazin-1-yl)phenyl]phenyl]methyl methanesulfonate
SMILESCN1CCN(c2ccccc2-c2ccc(COS(C)(=O)=O)cc2)CC1
InChIInChI=1S/C19H24N2O3S/c1-20-11-13-21(14-12-20)19-6-4-3-5-18(19)17-9-7-16(8-10-17)15-24-25(2,22)23/h3-10H,11-15H2,1-2H3
InChIKeyPCQQITPZUPLQCA-UHFFFAOYSA-N
MW360.48 g/mol
LogP2.58
Rot. Bonds5

About [4-[2-(4-methylpiperazin-1-yl)phenyl]phenyl]methyl methanesulfonate

[4-[2-(4-methylpiperazin-1-yl)phenyl]phenyl]methyl methanesulfonate (PubChem CID 86595019) has the molecular formula C19H24N2O3S and a molecular weight of 360.48 g/mol. Its IUPAC name is [4-[2-(4-methylpiperazin-1-yl)phenyl]phenyl]methyl methanesulfonate.

Molecular Properties

Compound Name[4-[2-(4-methylpiperazin-1-yl)phenyl]phenyl]methyl methanesulfonate
PubChem CID86595019
Molecular FormulaC19H24N2O3S
Molecular Weight360.48 g/mol
Exact Mass360.15
IUPAC Name[4-[2-(4-methylpiperazin-1-yl)phenyl]phenyl]methyl methanesulfonate
SMILESCN1CCN(c2ccccc2-c2ccc(COS(C)(=O)=O)cc2)CC1
InChIInChI=1S/C19H24N2O3S/c1-20-11-13-21(14-12-20)19-6-4-3-5-18(19)17-9-7-16(8-10-17)15-24-25(2,22)23/h3-10H,11-15H2,1-2H3
InChIKeyPCQQITPZUPLQCA-UHFFFAOYSA-N
XLogP2.58
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.48
LogP ≤ 52.58
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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Frequently Asked Questions

What is the IUPAC name of [4-[2-(4-methylpiperazin-1-yl)phenyl]phenyl]methyl methanesulfonate?
The IUPAC name of [4-[2-(4-methylpiperazin-1-yl)phenyl]phenyl]methyl methanesulfonate (CID 86595019) is [4-[2-(4-methylpiperazin-1-yl)phenyl]phenyl]methyl methanesulfonate.
What is the SMILES notation for [4-[2-(4-methylpiperazin-1-yl)phenyl]phenyl]methyl methanesulfonate?
The canonical SMILES for [4-[2-(4-methylpiperazin-1-yl)phenyl]phenyl]methyl methanesulfonate is CN1CCN(c2ccccc2-c2ccc(COS(C)(=O)=O)cc2)CC1.
What is the InChIKey of [4-[2-(4-methylpiperazin-1-yl)phenyl]phenyl]methyl methanesulfonate?
The InChIKey is PCQQITPZUPLQCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2O3S/c1-20-11-13-21(14-12-20)19-6-4-3-5-18(19)17-9-7-16(8-10-17)15-24-25(2,22)23/h3-10H,11-15H2,1-2H3.
What are the key properties of [4-[2-(4-methylpiperazin-1-yl)phenyl]phenyl]methyl methanesulfonate?
[4-[2-(4-methylpiperazin-1-yl)phenyl]phenyl]methyl methanesulfonate has a molecular weight of 360.48 g/mol, XLogP of 2.58, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(4-methylpiperazin-1-yl)phenyl]phenyl]methyl methanesulfonate is sourced from PubChem (CID 86595019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).