[4-(2-methoxy-2-oxoethyl)phenyl] 3-(4-methylpiperazin-1-yl)sulfonylbenzoate

C21H24N2O6S — CID 24980242

IUPAC[4-(2-methoxy-2-oxoethyl)phenyl] 3-(4-methylpiperazin-1-yl)sulfonylbenzoate
SMILESCOC(=O)Cc1ccc(OC(=O)c2cccc(S(=O)(=O)N3CCN(C)CC3)c2)cc1
InChIInChI=1S/C21H24N2O6S/c1-22-10-12-23(13-11-22)30(26,27)19-5-3-4-17(15-19)21(25)29-18-8-6-16(7-9-18)14-20(24)28-2/h3-9,15H,10-14H2,1-2H3
InChIKeyQQAZKLRSVSHFBH-UHFFFAOYSA-N
MW432.50 g/mol
LogP1.56
Rot. Bonds6

About [4-(2-methoxy-2-oxoethyl)phenyl] 3-(4-methylpiperazin-1-yl)sulfonylbenzoate

[4-(2-methoxy-2-oxoethyl)phenyl] 3-(4-methylpiperazin-1-yl)sulfonylbenzoate (PubChem CID 24980242) has the molecular formula C21H24N2O6S and a molecular weight of 432.50 g/mol. Its IUPAC name is [4-(2-methoxy-2-oxoethyl)phenyl] 3-(4-methylpiperazin-1-yl)sulfonylbenzoate.

Molecular Properties

Compound Name[4-(2-methoxy-2-oxoethyl)phenyl] 3-(4-methylpiperazin-1-yl)sulfonylbenzoate
PubChem CID24980242
Molecular FormulaC21H24N2O6S
Molecular Weight432.50 g/mol
Exact Mass432.14
IUPAC Name[4-(2-methoxy-2-oxoethyl)phenyl] 3-(4-methylpiperazin-1-yl)sulfonylbenzoate
SMILESCOC(=O)Cc1ccc(OC(=O)c2cccc(S(=O)(=O)N3CCN(C)CC3)c2)cc1
InChIInChI=1S/C21H24N2O6S/c1-22-10-12-23(13-11-22)30(26,27)19-5-3-4-17(15-19)21(25)29-18-8-6-16(7-9-18)14-20(24)28-2/h3-9,15H,10-14H2,1-2H3
InChIKeyQQAZKLRSVSHFBH-UHFFFAOYSA-N
XLogP1.56
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.50
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [4-(2-methoxy-2-oxoethyl)phenyl] 3-(4-methylpiperazin-1-yl)sulfonylbenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [4-(2-methoxy-2-oxoethyl)phenyl] 3-(4-methylpiperazin-1-yl)sulfonylbenzoate?
The IUPAC name of [4-(2-methoxy-2-oxoethyl)phenyl] 3-(4-methylpiperazin-1-yl)sulfonylbenzoate (CID 24980242) is [4-(2-methoxy-2-oxoethyl)phenyl] 3-(4-methylpiperazin-1-yl)sulfonylbenzoate.
What is the SMILES notation for [4-(2-methoxy-2-oxoethyl)phenyl] 3-(4-methylpiperazin-1-yl)sulfonylbenzoate?
The canonical SMILES for [4-(2-methoxy-2-oxoethyl)phenyl] 3-(4-methylpiperazin-1-yl)sulfonylbenzoate is COC(=O)Cc1ccc(OC(=O)c2cccc(S(=O)(=O)N3CCN(C)CC3)c2)cc1.
What is the InChIKey of [4-(2-methoxy-2-oxoethyl)phenyl] 3-(4-methylpiperazin-1-yl)sulfonylbenzoate?
The InChIKey is QQAZKLRSVSHFBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O6S/c1-22-10-12-23(13-11-22)30(26,27)19-5-3-4-17(15-19)21(25)29-18-8-6-16(7-9-18)14-20(24)28-2/h3-9,15H,10-14H2,1-2H3.
What are the key properties of [4-(2-methoxy-2-oxoethyl)phenyl] 3-(4-methylpiperazin-1-yl)sulfonylbenzoate?
[4-(2-methoxy-2-oxoethyl)phenyl] 3-(4-methylpiperazin-1-yl)sulfonylbenzoate has a molecular weight of 432.50 g/mol, XLogP of 1.56, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-methoxy-2-oxoethyl)phenyl] 3-(4-methylpiperazin-1-yl)sulfonylbenzoate is sourced from PubChem (CID 24980242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).