4-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-N-(2-methylpropyl)benzenesulfonamide

C24H33N3O3S — CID 2951507

IUPAC4-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-N-(2-methylpropyl)benzenesulfonamide
SMILESCC(C)CNS(=O)(=O)c1ccc(CCC(=O)N2CCN(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C24H33N3O3S/c1-20(2)18-25-31(29,30)23-11-8-21(9-12-23)10-13-24(28)27-16-14-26(15-17-27)19-22-6-4-3-5-7-22/h3-9,11-12,20,25H,10,13-19H2,1-2H3
InChIKeyCLZFNDMEJGDKRX-UHFFFAOYSA-N
MW443.61 g/mol
LogP2.90
Rot. Bonds9

About 4-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-N-(2-methylpropyl)benzenesulfonamide

4-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-N-(2-methylpropyl)benzenesulfonamide (PubChem CID 2951507) has the molecular formula C24H33N3O3S and a molecular weight of 443.61 g/mol. Its IUPAC name is 4-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-N-(2-methylpropyl)benzenesulfonamide.

Molecular Properties

Compound Name4-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-N-(2-methylpropyl)benzenesulfonamide
PubChem CID2951507
Molecular FormulaC24H33N3O3S
Molecular Weight443.61 g/mol
Exact Mass443.22
IUPAC Name4-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-N-(2-methylpropyl)benzenesulfonamide
SMILESCC(C)CNS(=O)(=O)c1ccc(CCC(=O)N2CCN(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C24H33N3O3S/c1-20(2)18-25-31(29,30)23-11-8-21(9-12-23)10-13-24(28)27-16-14-26(15-17-27)19-22-6-4-3-5-7-22/h3-9,11-12,20,25H,10,13-19H2,1-2H3
InChIKeyCLZFNDMEJGDKRX-UHFFFAOYSA-N
XLogP2.90
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.61
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-N-(2-methylpropyl)benzenesulfonamide?
The IUPAC name of 4-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-N-(2-methylpropyl)benzenesulfonamide (CID 2951507) is 4-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-N-(2-methylpropyl)benzenesulfonamide.
What is the SMILES notation for 4-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-N-(2-methylpropyl)benzenesulfonamide?
The canonical SMILES for 4-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-N-(2-methylpropyl)benzenesulfonamide is CC(C)CNS(=O)(=O)c1ccc(CCC(=O)N2CCN(Cc3ccccc3)CC2)cc1.
What is the InChIKey of 4-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-N-(2-methylpropyl)benzenesulfonamide?
The InChIKey is CLZFNDMEJGDKRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N3O3S/c1-20(2)18-25-31(29,30)23-11-8-21(9-12-23)10-13-24(28)27-16-14-26(15-17-27)19-22-6-4-3-5-7-22/h3-9,11-12,20,25H,10,13-19H2,1-2H3.
What are the key properties of 4-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-N-(2-methylpropyl)benzenesulfonamide?
4-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-N-(2-methylpropyl)benzenesulfonamide has a molecular weight of 443.61 g/mol, XLogP of 2.90, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-N-(2-methylpropyl)benzenesulfonamide is sourced from PubChem (CID 2951507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).