(3,5-dimethoxyphenyl) 3-(4-methylpiperazin-1-yl)sulfonylbenzoate

C20H24N2O6S — CID 24980723

IUPAC(3,5-dimethoxyphenyl) 3-(4-methylpiperazin-1-yl)sulfonylbenzoate
SMILESCOc1cc(OC)cc(OC(=O)c2cccc(S(=O)(=O)N3CCN(C)CC3)c2)c1
InChIInChI=1S/C20H24N2O6S/c1-21-7-9-22(10-8-21)29(24,25)19-6-4-5-15(11-19)20(23)28-18-13-16(26-2)12-17(14-18)27-3/h4-6,11-14H,7-10H2,1-3H3
InChIKeyKSSSKRLOVISGTH-UHFFFAOYSA-N
MW420.49 g/mol
LogP1.86
Rot. Bonds6

About (3,5-dimethoxyphenyl) 3-(4-methylpiperazin-1-yl)sulfonylbenzoate

(3,5-dimethoxyphenyl) 3-(4-methylpiperazin-1-yl)sulfonylbenzoate (PubChem CID 24980723) has the molecular formula C20H24N2O6S and a molecular weight of 420.49 g/mol. Its IUPAC name is (3,5-dimethoxyphenyl) 3-(4-methylpiperazin-1-yl)sulfonylbenzoate.

Molecular Properties

Compound Name(3,5-dimethoxyphenyl) 3-(4-methylpiperazin-1-yl)sulfonylbenzoate
PubChem CID24980723
Molecular FormulaC20H24N2O6S
Molecular Weight420.49 g/mol
Exact Mass420.14
IUPAC Name(3,5-dimethoxyphenyl) 3-(4-methylpiperazin-1-yl)sulfonylbenzoate
SMILESCOc1cc(OC)cc(OC(=O)c2cccc(S(=O)(=O)N3CCN(C)CC3)c2)c1
InChIInChI=1S/C20H24N2O6S/c1-21-7-9-22(10-8-21)29(24,25)19-6-4-5-15(11-19)20(23)28-18-13-16(26-2)12-17(14-18)27-3/h4-6,11-14H,7-10H2,1-3H3
InChIKeyKSSSKRLOVISGTH-UHFFFAOYSA-N
XLogP1.86
TPSA85.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.49
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3,5-dimethoxyphenyl) 3-(4-methylpiperazin-1-yl)sulfonylbenzoate?
The IUPAC name of (3,5-dimethoxyphenyl) 3-(4-methylpiperazin-1-yl)sulfonylbenzoate (CID 24980723) is (3,5-dimethoxyphenyl) 3-(4-methylpiperazin-1-yl)sulfonylbenzoate.
What is the SMILES notation for (3,5-dimethoxyphenyl) 3-(4-methylpiperazin-1-yl)sulfonylbenzoate?
The canonical SMILES for (3,5-dimethoxyphenyl) 3-(4-methylpiperazin-1-yl)sulfonylbenzoate is COc1cc(OC)cc(OC(=O)c2cccc(S(=O)(=O)N3CCN(C)CC3)c2)c1.
What is the InChIKey of (3,5-dimethoxyphenyl) 3-(4-methylpiperazin-1-yl)sulfonylbenzoate?
The InChIKey is KSSSKRLOVISGTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O6S/c1-21-7-9-22(10-8-21)29(24,25)19-6-4-5-15(11-19)20(23)28-18-13-16(26-2)12-17(14-18)27-3/h4-6,11-14H,7-10H2,1-3H3.
What are the key properties of (3,5-dimethoxyphenyl) 3-(4-methylpiperazin-1-yl)sulfonylbenzoate?
(3,5-dimethoxyphenyl) 3-(4-methylpiperazin-1-yl)sulfonylbenzoate has a molecular weight of 420.49 g/mol, XLogP of 1.86, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dimethoxyphenyl) 3-(4-methylpiperazin-1-yl)sulfonylbenzoate is sourced from PubChem (CID 24980723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).