4-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-oxopropyl]-N-(2-methylpropyl)benzenesulfonamide

C25H33N3O5S — CID 2951536

IUPAC4-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-oxopropyl]-N-(2-methylpropyl)benzenesulfonamide
SMILESCC(C)CNS(=O)(=O)c1ccc(CCC(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1
InChIInChI=1S/C25H33N3O5S/c1-19(2)16-26-34(30,31)22-7-3-20(4-8-22)6-10-25(29)28-13-11-27(12-14-28)17-21-5-9-23-24(15-21)33-18-32-23/h3-5,7-9,15,19,26H,6,10-14,16-18H2,1-2H3
InChIKeyQZTLGLAWYOAVJC-UHFFFAOYSA-N
MW487.62 g/mol
LogP2.63
Rot. Bonds9

About 4-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-oxopropyl]-N-(2-methylpropyl)benzenesulfonamide

4-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-oxopropyl]-N-(2-methylpropyl)benzenesulfonamide (PubChem CID 2951536) has the molecular formula C25H33N3O5S and a molecular weight of 487.62 g/mol. Its IUPAC name is 4-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-oxopropyl]-N-(2-methylpropyl)benzenesulfonamide.

Molecular Properties

Compound Name4-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-oxopropyl]-N-(2-methylpropyl)benzenesulfonamide
PubChem CID2951536
Molecular FormulaC25H33N3O5S
Molecular Weight487.62 g/mol
Exact Mass487.21
IUPAC Name4-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-oxopropyl]-N-(2-methylpropyl)benzenesulfonamide
SMILESCC(C)CNS(=O)(=O)c1ccc(CCC(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1
InChIInChI=1S/C25H33N3O5S/c1-19(2)16-26-34(30,31)22-7-3-20(4-8-22)6-10-25(29)28-13-11-27(12-14-28)17-21-5-9-23-24(15-21)33-18-32-23/h3-5,7-9,15,19,26H,6,10-14,16-18H2,1-2H3
InChIKeyQZTLGLAWYOAVJC-UHFFFAOYSA-N
XLogP2.63
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.62
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-oxopropyl]-N-(2-methylpropyl)benzenesulfonamide?
The IUPAC name of 4-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-oxopropyl]-N-(2-methylpropyl)benzenesulfonamide (CID 2951536) is 4-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-oxopropyl]-N-(2-methylpropyl)benzenesulfonamide.
What is the SMILES notation for 4-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-oxopropyl]-N-(2-methylpropyl)benzenesulfonamide?
The canonical SMILES for 4-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-oxopropyl]-N-(2-methylpropyl)benzenesulfonamide is CC(C)CNS(=O)(=O)c1ccc(CCC(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1.
What is the InChIKey of 4-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-oxopropyl]-N-(2-methylpropyl)benzenesulfonamide?
The InChIKey is QZTLGLAWYOAVJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O5S/c1-19(2)16-26-34(30,31)22-7-3-20(4-8-22)6-10-25(29)28-13-11-27(12-14-28)17-21-5-9-23-24(15-21)33-18-32-23/h3-5,7-9,15,19,26H,6,10-14,16-18H2,1-2H3.
What are the key properties of 4-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-oxopropyl]-N-(2-methylpropyl)benzenesulfonamide?
4-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-oxopropyl]-N-(2-methylpropyl)benzenesulfonamide has a molecular weight of 487.62 g/mol, XLogP of 2.63, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-oxopropyl]-N-(2-methylpropyl)benzenesulfonamide is sourced from PubChem (CID 2951536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).