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

C24H31N3O6S — CID 6495040

IUPAC4-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethoxy]-3-methyl-N-propylbenzenesulfonamide
SMILESCCCNS(=O)(=O)c1ccc(OCC(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)c(C)c1
InChIInChI=1S/C24H31N3O6S/c1-3-8-25-34(29,30)20-5-7-21(18(2)13-20)31-16-24(28)27-11-9-26(10-12-27)15-19-4-6-22-23(14-19)33-17-32-22/h4-7,13-14,25H,3,8-12,15-17H2,1-2H3
InChIKeyIKGLSJKGJYVMGK-UHFFFAOYSA-N
MW489.59 g/mol
LogP2.14
Rot. Bonds9

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

4-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethoxy]-3-methyl-N-propylbenzenesulfonamide (PubChem CID 6495040) 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]-3-methyl-N-propylbenzenesulfonamide.

Molecular Properties

Compound Name4-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethoxy]-3-methyl-N-propylbenzenesulfonamide
PubChem CID6495040
Molecular FormulaC24H31N3O6S
Molecular Weight489.59 g/mol
Exact Mass489.19
IUPAC Name4-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethoxy]-3-methyl-N-propylbenzenesulfonamide
SMILESCCCNS(=O)(=O)c1ccc(OCC(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)c(C)c1
InChIInChI=1S/C24H31N3O6S/c1-3-8-25-34(29,30)20-5-7-21(18(2)13-20)31-16-24(28)27-11-9-26(10-12-27)15-19-4-6-22-23(14-19)33-17-32-22/h4-7,13-14,25H,3,8-12,15-17H2,1-2H3
InChIKeyIKGLSJKGJYVMGK-UHFFFAOYSA-N
XLogP2.14
TPSA97.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.59
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(2,3,5-trimethylphenoxy)ethanone
CID 2936175
N-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-oxopropyl]-4-chlorobenzenesulfonamide
CID 17225692
ethyl 1-[2-[2-methyl-4-(propylsulfamoyl)phenoxy]acetyl]piperidine-4-carboxylate
CID 8707727
2-(1,3-benzodioxol-5-yl)-1-[4-[2-(4-chloro-2-methylphenoxy)acetyl]piperazin-1-yl]ethanone
CID 166477295
N-(1,3-benzodioxol-5-ylmethyl)-3-methyl-4-propoxybenzenesulfonamide
CID 16644771
N-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-N-benzyl-4-methoxy-3-methylbenzenesulfonamide
CID 126392682
4-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethoxy]-N-cyclopentylbenzenesulfonamide
CID 45375240
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-phenoxyethanone
CID 1112885
N-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-4-ethoxy-N-ethylbenzenesulfonamide
CID 19798482
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(butylamino)ethanone
CID 108993053
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-pyrimidin-2-yloxyethanone
CID 121086679
ethyl 4-[2-[4-(benzylsulfamoyl)-2-methylphenoxy]acetyl]piperazine-1-carboxylate
CID 4315024

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethoxy]-3-methyl-N-propylbenzenesulfonamide?
The IUPAC name of 4-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethoxy]-3-methyl-N-propylbenzenesulfonamide (CID 6495040) is 4-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethoxy]-3-methyl-N-propylbenzenesulfonamide.
What is the SMILES notation for 4-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethoxy]-3-methyl-N-propylbenzenesulfonamide?
The canonical SMILES for 4-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethoxy]-3-methyl-N-propylbenzenesulfonamide is CCCNS(=O)(=O)c1ccc(OCC(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)c(C)c1.
What is the InChIKey of 4-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethoxy]-3-methyl-N-propylbenzenesulfonamide?
The InChIKey is IKGLSJKGJYVMGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O6S/c1-3-8-25-34(29,30)20-5-7-21(18(2)13-20)31-16-24(28)27-11-9-26(10-12-27)15-19-4-6-22-23(14-19)33-17-32-22/h4-7,13-14,25H,3,8-12,15-17H2,1-2H3.
What are the key properties of 4-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethoxy]-3-methyl-N-propylbenzenesulfonamide?
4-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethoxy]-3-methyl-N-propylbenzenesulfonamide has a molecular weight of 489.59 g/mol, XLogP of 2.14, 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]-3-methyl-N-propylbenzenesulfonamide is sourced from PubChem (CID 6495040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).