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

C24H31N3O6S — CID 2990019

IUPAC4-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethoxy]-N-butylbenzenesulfonamide
SMILESCCCCNS(=O)(=O)c1ccc(OCC(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1
InChIInChI=1S/C24H31N3O6S/c1-2-3-10-25-34(29,30)21-7-5-20(6-8-21)31-17-24(28)27-13-11-26(12-14-27)16-19-4-9-22-23(15-19)33-18-32-22/h4-9,15,25H,2-3,10-14,16-18H2,1H3
InChIKeyGMADWOMJGDBIFJ-UHFFFAOYSA-N
MW489.59 g/mol
LogP2.22
Rot. Bonds10

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

4-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethoxy]-N-butylbenzenesulfonamide (PubChem CID 2990019) has the molecular formula C24H31N3O6S and a molecular weight of 489.59 g/mol. Its IUPAC name is 4-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethoxy]-N-butylbenzenesulfonamide.

Molecular Properties

Compound Name4-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethoxy]-N-butylbenzenesulfonamide
PubChem CID2990019
Molecular FormulaC24H31N3O6S
Molecular Weight489.59 g/mol
Exact Mass489.19
IUPAC Name4-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethoxy]-N-butylbenzenesulfonamide
SMILESCCCCNS(=O)(=O)c1ccc(OCC(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1
InChIInChI=1S/C24H31N3O6S/c1-2-3-10-25-34(29,30)21-7-5-20(6-8-21)31-17-24(28)27-13-11-26(12-14-27)16-19-4-9-22-23(15-19)33-18-32-22/h4-9,15,25H,2-3,10-14,16-18H2,1H3
InChIKeyGMADWOMJGDBIFJ-UHFFFAOYSA-N
XLogP2.22
TPSA97.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.59
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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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-butylbenzenesulfonamide?
The IUPAC name of 4-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethoxy]-N-butylbenzenesulfonamide (CID 2990019) is 4-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethoxy]-N-butylbenzenesulfonamide.
What is the SMILES notation for 4-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethoxy]-N-butylbenzenesulfonamide?
The canonical SMILES for 4-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethoxy]-N-butylbenzenesulfonamide is CCCCNS(=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-butylbenzenesulfonamide?
The InChIKey is GMADWOMJGDBIFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O6S/c1-2-3-10-25-34(29,30)21-7-5-20(6-8-21)31-17-24(28)27-13-11-26(12-14-27)16-19-4-9-22-23(15-19)33-18-32-22/h4-9,15,25H,2-3,10-14,16-18H2,1H3.
What are the key properties of 4-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethoxy]-N-butylbenzenesulfonamide?
4-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethoxy]-N-butylbenzenesulfonamide has a molecular weight of 489.59 g/mol, XLogP of 2.22, 10 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-butylbenzenesulfonamide is sourced from PubChem (CID 2990019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).