2-[4-[2-(3-phenylpropylsulfonyl)acetyl]piperazin-1-yl]-N-propylacetamide

C20H31N3O4S — CID 55687126

IUPAC2-[4-[2-(3-phenylpropylsulfonyl)acetyl]piperazin-1-yl]-N-propylacetamide
SMILESCCCNC(=O)CN1CCN(C(=O)CS(=O)(=O)CCCc2ccccc2)CC1
InChIInChI=1S/C20H31N3O4S/c1-2-10-21-19(24)16-22-11-13-23(14-12-22)20(25)17-28(26,27)15-6-9-18-7-4-3-5-8-18/h3-5,7-8H,2,6,9-17H2,1H3,(H,21,24)
InChIKeyQVIFTTFIUVZRED-UHFFFAOYSA-N
MW409.55 g/mol
LogP0.70
Rot. Bonds10

About 2-[4-[2-(3-phenylpropylsulfonyl)acetyl]piperazin-1-yl]-N-propylacetamide

2-[4-[2-(3-phenylpropylsulfonyl)acetyl]piperazin-1-yl]-N-propylacetamide (PubChem CID 55687126) has the molecular formula C20H31N3O4S and a molecular weight of 409.55 g/mol. Its IUPAC name is 2-[4-[2-(3-phenylpropylsulfonyl)acetyl]piperazin-1-yl]-N-propylacetamide.

Molecular Properties

Compound Name2-[4-[2-(3-phenylpropylsulfonyl)acetyl]piperazin-1-yl]-N-propylacetamide
PubChem CID55687126
Molecular FormulaC20H31N3O4S
Molecular Weight409.55 g/mol
Exact Mass409.20
IUPAC Name2-[4-[2-(3-phenylpropylsulfonyl)acetyl]piperazin-1-yl]-N-propylacetamide
SMILESCCCNC(=O)CN1CCN(C(=O)CS(=O)(=O)CCCc2ccccc2)CC1
InChIInChI=1S/C20H31N3O4S/c1-2-10-21-19(24)16-22-11-13-23(14-12-22)20(25)17-28(26,27)15-6-9-18-7-4-3-5-8-18/h3-5,7-8H,2,6,9-17H2,1H3,(H,21,24)
InChIKeyQVIFTTFIUVZRED-UHFFFAOYSA-N
XLogP0.70
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.55
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-(2-phenylethyl)piperazin-1-yl]-2-(3-phenylpropylsulfonyl)ethanone
CID 55687164
1-(2-methylpiperidin-1-yl)-2-[4-[2-(3-phenylpropylsulfonyl)acetyl]piperazin-1-yl]ethanone
CID 55687508
1-[4-(oxolan-2-ylmethyl)piperazin-1-yl]-2-(3-phenylpropylsulfonyl)ethanone
CID 55689796
tert-butyl 4-[2-oxo-2-(3-phenylpropylamino)ethyl]piperazine-1-carboxylate
CID 34196422
2-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]-N-(2-phenylethyl)acetamide
CID 30653596
2-[4-[2-[[(R)-(4-methylphenyl)-phenylmethyl]amino]acetyl]piperazin-1-yl]-N-propylacetamide
CID 8641041
1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-2-(3-phenylpropylsulfonyl)ethanone
CID 55917665
2-(4-benzoylpiperazin-1-yl)-N-pentylacetamide
CID 8597427
2-[4-(4-hydroxybutanoyl)piperazin-1-yl]-N-propylacetamide
CID 79203329
2-[4-(benzenesulfonyl)piperazin-1-yl]-N-butylacetamide
CID 8743717
N-butyl-2-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]acetamide
CID 43020083
2-[4-[2-[(4-methylcyclohexyl)sulfamoyl]acetyl]piperazin-1-yl]-N-propylacetamide
CID 56582574

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(3-phenylpropylsulfonyl)acetyl]piperazin-1-yl]-N-propylacetamide?
The IUPAC name of 2-[4-[2-(3-phenylpropylsulfonyl)acetyl]piperazin-1-yl]-N-propylacetamide (CID 55687126) is 2-[4-[2-(3-phenylpropylsulfonyl)acetyl]piperazin-1-yl]-N-propylacetamide.
What is the SMILES notation for 2-[4-[2-(3-phenylpropylsulfonyl)acetyl]piperazin-1-yl]-N-propylacetamide?
The canonical SMILES for 2-[4-[2-(3-phenylpropylsulfonyl)acetyl]piperazin-1-yl]-N-propylacetamide is CCCNC(=O)CN1CCN(C(=O)CS(=O)(=O)CCCc2ccccc2)CC1.
What is the InChIKey of 2-[4-[2-(3-phenylpropylsulfonyl)acetyl]piperazin-1-yl]-N-propylacetamide?
The InChIKey is QVIFTTFIUVZRED-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O4S/c1-2-10-21-19(24)16-22-11-13-23(14-12-22)20(25)17-28(26,27)15-6-9-18-7-4-3-5-8-18/h3-5,7-8H,2,6,9-17H2,1H3,(H,21,24).
What are the key properties of 2-[4-[2-(3-phenylpropylsulfonyl)acetyl]piperazin-1-yl]-N-propylacetamide?
2-[4-[2-(3-phenylpropylsulfonyl)acetyl]piperazin-1-yl]-N-propylacetamide has a molecular weight of 409.55 g/mol, XLogP of 0.70, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(3-phenylpropylsulfonyl)acetyl]piperazin-1-yl]-N-propylacetamide is sourced from PubChem (CID 55687126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).