3-(benzenesulfonyl)-1-[4-[2-(2-methylimidazol-1-yl)ethyl]piperazin-1-yl]propan-1-one

C19H26N4O3S — CID 90533828

IUPAC3-(benzenesulfonyl)-1-[4-[2-(2-methylimidazol-1-yl)ethyl]piperazin-1-yl]propan-1-one
SMILESCc1nccn1CCN1CCN(C(=O)CCS(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C19H26N4O3S/c1-17-20-8-9-22(17)13-10-21-11-14-23(15-12-21)19(24)7-16-27(25,26)18-5-3-2-4-6-18/h2-6,8-9H,7,10-16H2,1H3
InChIKeyZOHLJRUIRLENFO-UHFFFAOYSA-N
MW390.51 g/mol
LogP1.20
Rot. Bonds7

About 3-(benzenesulfonyl)-1-[4-[2-(2-methylimidazol-1-yl)ethyl]piperazin-1-yl]propan-1-one

3-(benzenesulfonyl)-1-[4-[2-(2-methylimidazol-1-yl)ethyl]piperazin-1-yl]propan-1-one (PubChem CID 90533828) has the molecular formula C19H26N4O3S and a molecular weight of 390.51 g/mol. Its IUPAC name is 3-(benzenesulfonyl)-1-[4-[2-(2-methylimidazol-1-yl)ethyl]piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(benzenesulfonyl)-1-[4-[2-(2-methylimidazol-1-yl)ethyl]piperazin-1-yl]propan-1-one
PubChem CID90533828
Molecular FormulaC19H26N4O3S
Molecular Weight390.51 g/mol
Exact Mass390.17
IUPAC Name3-(benzenesulfonyl)-1-[4-[2-(2-methylimidazol-1-yl)ethyl]piperazin-1-yl]propan-1-one
SMILESCc1nccn1CCN1CCN(C(=O)CCS(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C19H26N4O3S/c1-17-20-8-9-22(17)13-10-21-11-14-23(15-12-21)19(24)7-16-27(25,26)18-5-3-2-4-6-18/h2-6,8-9H,7,10-16H2,1H3
InChIKeyZOHLJRUIRLENFO-UHFFFAOYSA-N
XLogP1.20
TPSA75.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.51
LogP ≤ 51.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[4-[2-(2-methylimidazol-1-yl)ethyl]piperazin-1-yl]pentan-1-one
CID 90533659
3-(benzenesulfonyl)-1-[4-[2-(3,5-dimethylpyrazol-1-yl)ethyl]piperazin-1-yl]propan-1-one
CID 90508846
3-(benzenesulfonyl)-1-(4-ethylpiperazin-1-yl)propan-1-one
CID 17310128
1-(4-acetylpiperazin-1-yl)-3-(benzenesulfonyl)propan-1-one
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1-[4-[2-(2-methylimidazol-1-yl)ethyl]piperazin-1-yl]ethanone
CID 90533655
1-[4-[2-(2-methylimidazol-1-yl)ethyl]piperazin-1-yl]-2-naphthalen-1-ylethanone
CID 90533764
4-chloro-1-[4-[2-(2-phenylimidazol-1-yl)ethyl]piperazin-1-yl]butan-1-one
CID 90560596
3-(benzenesulfonyl)-1-(4-hydroxy-4-methylpiperidin-1-yl)propan-1-one
CID 80702618
3-(benzenesulfonyl)-1-[4-(1H-1,2,4-triazol-5-ylmethyl)piperazin-1-yl]propan-1-one
CID 90647700
2-cyclohexyl-1-[4-[2-(2-methylimidazol-1-yl)ethyl]piperazin-1-yl]ethanone
CID 90533668
2-phenyl-1-[4-[2-(2-phenylimidazol-1-yl)ethyl]piperazin-1-yl]ethanone
CID 90560661
3-chloro-1-[4-[2-(2-ethylimidazol-1-yl)ethyl]piperazin-1-yl]propan-1-one
CID 90561527

Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfonyl)-1-[4-[2-(2-methylimidazol-1-yl)ethyl]piperazin-1-yl]propan-1-one?
The IUPAC name of 3-(benzenesulfonyl)-1-[4-[2-(2-methylimidazol-1-yl)ethyl]piperazin-1-yl]propan-1-one (CID 90533828) is 3-(benzenesulfonyl)-1-[4-[2-(2-methylimidazol-1-yl)ethyl]piperazin-1-yl]propan-1-one.
What is the SMILES notation for 3-(benzenesulfonyl)-1-[4-[2-(2-methylimidazol-1-yl)ethyl]piperazin-1-yl]propan-1-one?
The canonical SMILES for 3-(benzenesulfonyl)-1-[4-[2-(2-methylimidazol-1-yl)ethyl]piperazin-1-yl]propan-1-one is Cc1nccn1CCN1CCN(C(=O)CCS(=O)(=O)c2ccccc2)CC1.
What is the InChIKey of 3-(benzenesulfonyl)-1-[4-[2-(2-methylimidazol-1-yl)ethyl]piperazin-1-yl]propan-1-one?
The InChIKey is ZOHLJRUIRLENFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4O3S/c1-17-20-8-9-22(17)13-10-21-11-14-23(15-12-21)19(24)7-16-27(25,26)18-5-3-2-4-6-18/h2-6,8-9H,7,10-16H2,1H3.
What are the key properties of 3-(benzenesulfonyl)-1-[4-[2-(2-methylimidazol-1-yl)ethyl]piperazin-1-yl]propan-1-one?
3-(benzenesulfonyl)-1-[4-[2-(2-methylimidazol-1-yl)ethyl]piperazin-1-yl]propan-1-one has a molecular weight of 390.51 g/mol, XLogP of 1.20, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfonyl)-1-[4-[2-(2-methylimidazol-1-yl)ethyl]piperazin-1-yl]propan-1-one is sourced from PubChem (CID 90533828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).