(4-methylpiperazin-1-yl)-[6-(4-methylsulfonylphenyl)-1,3-benzodioxol-5-yl]methanone

C20H22N2O5S — CID 11338606

IUPAC(4-methylpiperazin-1-yl)-[6-(4-methylsulfonylphenyl)-1,3-benzodioxol-5-yl]methanone
SMILESCN1CCN(C(=O)c2cc3c(cc2-c2ccc(S(C)(=O)=O)cc2)OCO3)CC1
InChIInChI=1S/C20H22N2O5S/c1-21-7-9-22(10-8-21)20(23)17-12-19-18(26-13-27-19)11-16(17)14-3-5-15(6-4-14)28(2,24)25/h3-6,11-12H,7-10,13H2,1-2H3
InChIKeyRJBUXDNAVREBLC-UHFFFAOYSA-N
MW402.47 g/mol
LogP1.87
Rot. Bonds3

About (4-methylpiperazin-1-yl)-[6-(4-methylsulfonylphenyl)-1,3-benzodioxol-5-yl]methanone

(4-methylpiperazin-1-yl)-[6-(4-methylsulfonylphenyl)-1,3-benzodioxol-5-yl]methanone (PubChem CID 11338606) has the molecular formula C20H22N2O5S and a molecular weight of 402.47 g/mol. Its IUPAC name is (4-methylpiperazin-1-yl)-[6-(4-methylsulfonylphenyl)-1,3-benzodioxol-5-yl]methanone.

Molecular Properties

Compound Name(4-methylpiperazin-1-yl)-[6-(4-methylsulfonylphenyl)-1,3-benzodioxol-5-yl]methanone
PubChem CID11338606
Molecular FormulaC20H22N2O5S
Molecular Weight402.47 g/mol
Exact Mass402.12
IUPAC Name(4-methylpiperazin-1-yl)-[6-(4-methylsulfonylphenyl)-1,3-benzodioxol-5-yl]methanone
SMILESCN1CCN(C(=O)c2cc3c(cc2-c2ccc(S(C)(=O)=O)cc2)OCO3)CC1
InChIInChI=1S/C20H22N2O5S/c1-21-7-9-22(10-8-21)20(23)17-12-19-18(26-13-27-19)11-16(17)14-3-5-15(6-4-14)28(2,24)25/h3-6,11-12H,7-10,13H2,1-2H3
InChIKeyRJBUXDNAVREBLC-UHFFFAOYSA-N
XLogP1.87
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.47
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (4-methylpiperazin-1-yl)-[6-(4-methylsulfonylphenyl)-1,3-benzodioxol-5-yl]methanone?
The IUPAC name of (4-methylpiperazin-1-yl)-[6-(4-methylsulfonylphenyl)-1,3-benzodioxol-5-yl]methanone (CID 11338606) is (4-methylpiperazin-1-yl)-[6-(4-methylsulfonylphenyl)-1,3-benzodioxol-5-yl]methanone.
What is the SMILES notation for (4-methylpiperazin-1-yl)-[6-(4-methylsulfonylphenyl)-1,3-benzodioxol-5-yl]methanone?
The canonical SMILES for (4-methylpiperazin-1-yl)-[6-(4-methylsulfonylphenyl)-1,3-benzodioxol-5-yl]methanone is CN1CCN(C(=O)c2cc3c(cc2-c2ccc(S(C)(=O)=O)cc2)OCO3)CC1.
What is the InChIKey of (4-methylpiperazin-1-yl)-[6-(4-methylsulfonylphenyl)-1,3-benzodioxol-5-yl]methanone?
The InChIKey is RJBUXDNAVREBLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O5S/c1-21-7-9-22(10-8-21)20(23)17-12-19-18(26-13-27-19)11-16(17)14-3-5-15(6-4-14)28(2,24)25/h3-6,11-12H,7-10,13H2,1-2H3.
What are the key properties of (4-methylpiperazin-1-yl)-[6-(4-methylsulfonylphenyl)-1,3-benzodioxol-5-yl]methanone?
(4-methylpiperazin-1-yl)-[6-(4-methylsulfonylphenyl)-1,3-benzodioxol-5-yl]methanone has a molecular weight of 402.47 g/mol, XLogP of 1.87, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylpiperazin-1-yl)-[6-(4-methylsulfonylphenyl)-1,3-benzodioxol-5-yl]methanone is sourced from PubChem (CID 11338606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).