3-(benzenesulfonyl)-1-[4-[2-(3,5-dimethylpyrazol-1-yl)ethyl]piperazin-1-yl]propan-1-one

C20H28N4O3S — CID 90508846

IUPAC3-(benzenesulfonyl)-1-[4-[2-(3,5-dimethylpyrazol-1-yl)ethyl]piperazin-1-yl]propan-1-one
SMILESCc1cc(C)n(CCN2CCN(C(=O)CCS(=O)(=O)c3ccccc3)CC2)n1
InChIInChI=1S/C20H28N4O3S/c1-17-16-18(2)24(21-17)14-11-22-9-12-23(13-10-22)20(25)8-15-28(26,27)19-6-4-3-5-7-19/h3-7,16H,8-15H2,1-2H3
InChIKeyWLZJBZZFSQKJMW-UHFFFAOYSA-N
MW404.54 g/mol
LogP1.51
Rot. Bonds7

About 3-(benzenesulfonyl)-1-[4-[2-(3,5-dimethylpyrazol-1-yl)ethyl]piperazin-1-yl]propan-1-one

3-(benzenesulfonyl)-1-[4-[2-(3,5-dimethylpyrazol-1-yl)ethyl]piperazin-1-yl]propan-1-one (PubChem CID 90508846) has the molecular formula C20H28N4O3S and a molecular weight of 404.54 g/mol. Its IUPAC name is 3-(benzenesulfonyl)-1-[4-[2-(3,5-dimethylpyrazol-1-yl)ethyl]piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(benzenesulfonyl)-1-[4-[2-(3,5-dimethylpyrazol-1-yl)ethyl]piperazin-1-yl]propan-1-one
PubChem CID90508846
Molecular FormulaC20H28N4O3S
Molecular Weight404.54 g/mol
Exact Mass404.19
IUPAC Name3-(benzenesulfonyl)-1-[4-[2-(3,5-dimethylpyrazol-1-yl)ethyl]piperazin-1-yl]propan-1-one
SMILESCc1cc(C)n(CCN2CCN(C(=O)CCS(=O)(=O)c3ccccc3)CC2)n1
InChIInChI=1S/C20H28N4O3S/c1-17-16-18(2)24(21-17)14-11-22-9-12-23(13-10-22)20(25)8-15-28(26,27)19-6-4-3-5-7-19/h3-7,16H,8-15H2,1-2H3
InChIKeyWLZJBZZFSQKJMW-UHFFFAOYSA-N
XLogP1.51
TPSA75.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.54
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-(benzenesulfonyl)-1-[4-[2-(2-methylimidazol-1-yl)ethyl]piperazin-1-yl]propan-1-one
CID 90533828
3-(benzenesulfonyl)-1-(4-ethylpiperazin-1-yl)propan-1-one
CID 17310128
1-[4-[2-(3,5-dimethylpyrazol-1-yl)ethyl]piperazin-1-yl]-2-naphthalen-1-ylethanone
CID 90508787
1-(4-acetylpiperazin-1-yl)-3-(benzenesulfonyl)propan-1-one
CID 110294965
2-[2-[4-[2-(3,5-dimethylpyrazol-1-yl)ethyl]piperazin-1-yl]-2-oxoethyl]isoindole-1,3-dione
CID 90508830
3-(3,5-dimethylpyrazol-1-yl)-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propan-1-one
CID 55542864
1-[4-[2-(3,5-dimethylpyrazol-1-yl)ethyl]piperazin-1-yl]-2-phenoxypropan-1-one
CID 90508768
3-(3,5-dimethylpyrazol-1-yl)-1-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]propan-1-one
CID 55503664
1-[4-[2-(3,5-dimethylpyrazol-1-yl)ethyl]piperazin-1-yl]-2-(3-methoxyphenyl)ethanone
CID 90508842
1-[3-[4-[2-(3,5-dimethylpyrazol-1-yl)ethyl]piperazin-1-yl]-3-oxopropyl]pyrimidine-2,4-dione
CID 90508680
[4-[2-(3,5-dimethylpyrazol-1-yl)ethyl]piperazin-1-yl]-(furan-2-yl)methanone
CID 90508799
[4-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1,4-diazepan-1-yl]-(2-methylphenyl)methanone;hydrochloride
CID 71790579

Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfonyl)-1-[4-[2-(3,5-dimethylpyrazol-1-yl)ethyl]piperazin-1-yl]propan-1-one?
The IUPAC name of 3-(benzenesulfonyl)-1-[4-[2-(3,5-dimethylpyrazol-1-yl)ethyl]piperazin-1-yl]propan-1-one (CID 90508846) is 3-(benzenesulfonyl)-1-[4-[2-(3,5-dimethylpyrazol-1-yl)ethyl]piperazin-1-yl]propan-1-one.
What is the SMILES notation for 3-(benzenesulfonyl)-1-[4-[2-(3,5-dimethylpyrazol-1-yl)ethyl]piperazin-1-yl]propan-1-one?
The canonical SMILES for 3-(benzenesulfonyl)-1-[4-[2-(3,5-dimethylpyrazol-1-yl)ethyl]piperazin-1-yl]propan-1-one is Cc1cc(C)n(CCN2CCN(C(=O)CCS(=O)(=O)c3ccccc3)CC2)n1.
What is the InChIKey of 3-(benzenesulfonyl)-1-[4-[2-(3,5-dimethylpyrazol-1-yl)ethyl]piperazin-1-yl]propan-1-one?
The InChIKey is WLZJBZZFSQKJMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O3S/c1-17-16-18(2)24(21-17)14-11-22-9-12-23(13-10-22)20(25)8-15-28(26,27)19-6-4-3-5-7-19/h3-7,16H,8-15H2,1-2H3.
What are the key properties of 3-(benzenesulfonyl)-1-[4-[2-(3,5-dimethylpyrazol-1-yl)ethyl]piperazin-1-yl]propan-1-one?
3-(benzenesulfonyl)-1-[4-[2-(3,5-dimethylpyrazol-1-yl)ethyl]piperazin-1-yl]propan-1-one has a molecular weight of 404.54 g/mol, XLogP of 1.51, 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-(3,5-dimethylpyrazol-1-yl)ethyl]piperazin-1-yl]propan-1-one is sourced from PubChem (CID 90508846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).