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

C25H31N3O6S — CID 45375240

IUPAC4-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethoxy]-N-cyclopentylbenzenesulfonamide
SMILESO=C(COc1ccc(S(=O)(=O)NC2CCCC2)cc1)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C25H31N3O6S/c29-25(17-32-21-6-8-22(9-7-21)35(30,31)26-20-3-1-2-4-20)28-13-11-27(12-14-28)16-19-5-10-23-24(15-19)34-18-33-23/h5-10,15,20,26H,1-4,11-14,16-18H2
InChIKeyMCBMLBARNABBMX-UHFFFAOYSA-N
MW501.61 g/mol
LogP2.36
Rot. Bonds8

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

4-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethoxy]-N-cyclopentylbenzenesulfonamide (PubChem CID 45375240) has the molecular formula C25H31N3O6S and a molecular weight of 501.61 g/mol. Its IUPAC name is 4-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethoxy]-N-cyclopentylbenzenesulfonamide.

Molecular Properties

Compound Name4-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethoxy]-N-cyclopentylbenzenesulfonamide
PubChem CID45375240
Molecular FormulaC25H31N3O6S
Molecular Weight501.61 g/mol
Exact Mass501.19
IUPAC Name4-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethoxy]-N-cyclopentylbenzenesulfonamide
SMILESO=C(COc1ccc(S(=O)(=O)NC2CCCC2)cc1)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C25H31N3O6S/c29-25(17-32-21-6-8-22(9-7-21)35(30,31)26-20-3-1-2-4-20)28-13-11-27(12-14-28)16-19-5-10-23-24(15-19)34-18-33-23/h5-10,15,20,26H,1-4,11-14,16-18H2
InChIKeyMCBMLBARNABBMX-UHFFFAOYSA-N
XLogP2.36
TPSA97.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.61
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-phenoxyethanone
CID 1112885
N-(1,3-benzodioxol-5-yl)-2-[4-(cyclohexylsulfamoyl)phenoxy]acetamide
CID 1082985
[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl] 4-(oxolan-2-ylmethoxy)benzoate
CID 16611500
N-cyclohexyl-4-[2-(4-methylpiperidin-1-yl)-2-oxoethoxy]benzenesulfonamide
CID 1084693
N-cyclopentyl-4-[2-oxo-2-(4-phenylpiperazin-1-yl)ethoxy]benzenesulfonamide
CID 45374149
N-[4-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethoxy]phenyl]-N-benzyl-4-methylbenzenesulfonamide
CID 99961055
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-pyrimidin-2-yloxyethanone
CID 121086679
N-[(2S)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-hydroxy-1-oxopropan-2-yl]-4-methoxybenzenesulfonamide
CID 6724365
4-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethoxy]-3-methyl-N-propylbenzenesulfonamide
CID 6495040
N-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-oxopropyl]-4-chlorobenzenesulfonamide
CID 17225692
N-(1,3-benzodioxol-5-ylmethyl)-3-[4-(cyclohexylsulfamoyl)phenyl]propanamide
CID 126236174

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethoxy]-N-cyclopentylbenzenesulfonamide?
The IUPAC name of 4-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethoxy]-N-cyclopentylbenzenesulfonamide (CID 45375240) is 4-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethoxy]-N-cyclopentylbenzenesulfonamide.
What is the SMILES notation for 4-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethoxy]-N-cyclopentylbenzenesulfonamide?
The canonical SMILES for 4-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethoxy]-N-cyclopentylbenzenesulfonamide is O=C(COc1ccc(S(=O)(=O)NC2CCCC2)cc1)N1CCN(Cc2ccc3c(c2)OCO3)CC1.
What is the InChIKey of 4-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethoxy]-N-cyclopentylbenzenesulfonamide?
The InChIKey is MCBMLBARNABBMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O6S/c29-25(17-32-21-6-8-22(9-7-21)35(30,31)26-20-3-1-2-4-20)28-13-11-27(12-14-28)16-19-5-10-23-24(15-19)34-18-33-23/h5-10,15,20,26H,1-4,11-14,16-18H2.
What are the key properties of 4-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethoxy]-N-cyclopentylbenzenesulfonamide?
4-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethoxy]-N-cyclopentylbenzenesulfonamide has a molecular weight of 501.61 g/mol, XLogP of 2.36, 8 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-cyclopentylbenzenesulfonamide is sourced from PubChem (CID 45375240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).