4-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethoxy]-N-propylbenzenesulfonamide

C23H29N3O6S — CID 2954536

IUPAC4-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethoxy]-N-propylbenzenesulfonamide
SMILESCCCNS(=O)(=O)c1ccc(OCC(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1
InChIInChI=1S/C23H29N3O6S/c1-2-9-24-33(28,29)20-6-4-19(5-7-20)30-16-23(27)26-12-10-25(11-13-26)15-18-3-8-21-22(14-18)32-17-31-21/h3-8,14,24H,2,9-13,15-17H2,1H3
InChIKeyHMDMHDIQJYYRER-UHFFFAOYSA-N
MW475.57 g/mol
LogP1.83
Rot. Bonds9

About 4-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethoxy]-N-propylbenzenesulfonamide

4-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethoxy]-N-propylbenzenesulfonamide (PubChem CID 2954536) has the molecular formula C23H29N3O6S and a molecular weight of 475.57 g/mol. Its IUPAC name is 4-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethoxy]-N-propylbenzenesulfonamide.

Molecular Properties

Compound Name4-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethoxy]-N-propylbenzenesulfonamide
PubChem CID2954536
Molecular FormulaC23H29N3O6S
Molecular Weight475.57 g/mol
Exact Mass475.18
IUPAC Name4-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethoxy]-N-propylbenzenesulfonamide
SMILESCCCNS(=O)(=O)c1ccc(OCC(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1
InChIInChI=1S/C23H29N3O6S/c1-2-9-24-33(28,29)20-6-4-19(5-7-20)30-16-23(27)26-12-10-25(11-13-26)15-18-3-8-21-22(14-18)32-17-31-21/h3-8,14,24H,2,9-13,15-17H2,1H3
InChIKeyHMDMHDIQJYYRER-UHFFFAOYSA-N
XLogP1.83
TPSA97.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.57
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethoxy]-N-propylbenzenesulfonamide?
The IUPAC name of 4-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethoxy]-N-propylbenzenesulfonamide (CID 2954536) is 4-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethoxy]-N-propylbenzenesulfonamide.
What is the SMILES notation for 4-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethoxy]-N-propylbenzenesulfonamide?
The canonical SMILES for 4-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethoxy]-N-propylbenzenesulfonamide is CCCNS(=O)(=O)c1ccc(OCC(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1.
What is the InChIKey of 4-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethoxy]-N-propylbenzenesulfonamide?
The InChIKey is HMDMHDIQJYYRER-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O6S/c1-2-9-24-33(28,29)20-6-4-19(5-7-20)30-16-23(27)26-12-10-25(11-13-26)15-18-3-8-21-22(14-18)32-17-31-21/h3-8,14,24H,2,9-13,15-17H2,1H3.
What are the key properties of 4-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethoxy]-N-propylbenzenesulfonamide?
4-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethoxy]-N-propylbenzenesulfonamide has a molecular weight of 475.57 g/mol, XLogP of 1.83, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethoxy]-N-propylbenzenesulfonamide is sourced from PubChem (CID 2954536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).