2-[benzyl(prop-2-enyl)amino]-1-(4-benzylsulfonylpiperazin-1-yl)ethanone

C23H29N3O3S — CID 55598926

IUPAC2-[benzyl(prop-2-enyl)amino]-1-(4-benzylsulfonylpiperazin-1-yl)ethanone
SMILESC=CCN(CC(=O)N1CCN(S(=O)(=O)Cc2ccccc2)CC1)Cc1ccccc1
InChIInChI=1S/C23H29N3O3S/c1-2-13-24(18-21-9-5-3-6-10-21)19-23(27)25-14-16-26(17-15-25)30(28,29)20-22-11-7-4-8-12-22/h2-12H,1,13-20H2
InChIKeyYGFAIPOTPMYPMR-UHFFFAOYSA-N
MW427.57 g/mol
LogP2.35
Rot. Bonds9

About 2-[benzyl(prop-2-enyl)amino]-1-(4-benzylsulfonylpiperazin-1-yl)ethanone

2-[benzyl(prop-2-enyl)amino]-1-(4-benzylsulfonylpiperazin-1-yl)ethanone (PubChem CID 55598926) has the molecular formula C23H29N3O3S and a molecular weight of 427.57 g/mol. Its IUPAC name is 2-[benzyl(prop-2-enyl)amino]-1-(4-benzylsulfonylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-[benzyl(prop-2-enyl)amino]-1-(4-benzylsulfonylpiperazin-1-yl)ethanone
PubChem CID55598926
Molecular FormulaC23H29N3O3S
Molecular Weight427.57 g/mol
Exact Mass427.19
IUPAC Name2-[benzyl(prop-2-enyl)amino]-1-(4-benzylsulfonylpiperazin-1-yl)ethanone
SMILESC=CCN(CC(=O)N1CCN(S(=O)(=O)Cc2ccccc2)CC1)Cc1ccccc1
InChIInChI=1S/C23H29N3O3S/c1-2-13-24(18-21-9-5-3-6-10-21)19-23(27)25-14-16-26(17-15-25)30(28,29)20-22-11-7-4-8-12-22/h2-12H,1,13-20H2
InChIKeyYGFAIPOTPMYPMR-UHFFFAOYSA-N
XLogP2.35
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.57
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-(4-benzylsulfonylpiperazin-1-yl)-2-[(5-chlorothiophen-2-yl)methyl-ethylamino]ethanone
CID 26625805
3-[[2-(4-benzylsulfonylpiperazin-1-yl)-2-oxoethyl]-methylamino]propanoic acid;hydrochloride
CID 119911648
2-[[2-(4-benzylsulfonylpiperazin-1-yl)-2-oxoethyl]-methylamino]-N,N-diethylacetamide
CID 55410721
1-(4-benzylsulfonyl-1,4-diazepan-1-yl)-2-chloroethanone
CID 156907199
2-(dibenzylamino)-1-piperazin-1-ylethanone
CID 67567053
2-(4-acetylpiperazin-1-yl)-1-(4-benzylsulfonylpiperazin-1-yl)ethanone
CID 26552718
2-(4-aminophenyl)-1-(4-benzylsulfonylpiperazin-1-yl)ethanone;hydrochloride
CID 119687217
1-(4-benzylsulfonylpiperazin-1-yl)-2-(1,2-diphenylethylamino)ethanone
CID 42887549
1-(4-benzylsulfonylpiperazin-1-yl)-2-(3-methylphenyl)ethanone
CID 110818901
1-(4-benzylsulfonylpiperazin-1-yl)-4-phenoxybutan-1-one
CID 9298890
1-(4-benzylsulfonyl-1,4-diazepan-1-yl)-2-(1H-pyrrol-2-yl)ethanone
CID 110810521
(4-benzylsulfonylpiperazin-1-yl)-(2-hydroxyphenyl)methanone
CID 51151956

Frequently Asked Questions

What is the IUPAC name of 2-[benzyl(prop-2-enyl)amino]-1-(4-benzylsulfonylpiperazin-1-yl)ethanone?
The IUPAC name of 2-[benzyl(prop-2-enyl)amino]-1-(4-benzylsulfonylpiperazin-1-yl)ethanone (CID 55598926) is 2-[benzyl(prop-2-enyl)amino]-1-(4-benzylsulfonylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-[benzyl(prop-2-enyl)amino]-1-(4-benzylsulfonylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-[benzyl(prop-2-enyl)amino]-1-(4-benzylsulfonylpiperazin-1-yl)ethanone is C=CCN(CC(=O)N1CCN(S(=O)(=O)Cc2ccccc2)CC1)Cc1ccccc1.
What is the InChIKey of 2-[benzyl(prop-2-enyl)amino]-1-(4-benzylsulfonylpiperazin-1-yl)ethanone?
The InChIKey is YGFAIPOTPMYPMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O3S/c1-2-13-24(18-21-9-5-3-6-10-21)19-23(27)25-14-16-26(17-15-25)30(28,29)20-22-11-7-4-8-12-22/h2-12H,1,13-20H2.
What are the key properties of 2-[benzyl(prop-2-enyl)amino]-1-(4-benzylsulfonylpiperazin-1-yl)ethanone?
2-[benzyl(prop-2-enyl)amino]-1-(4-benzylsulfonylpiperazin-1-yl)ethanone has a molecular weight of 427.57 g/mol, XLogP of 2.35, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl(prop-2-enyl)amino]-1-(4-benzylsulfonylpiperazin-1-yl)ethanone is sourced from PubChem (CID 55598926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).