3-(benzenesulfonyl)-1-(4-ethylpiperazin-1-yl)propan-1-one

C15H22N2O3S — CID 17310128

IUPAC3-(benzenesulfonyl)-1-(4-ethylpiperazin-1-yl)propan-1-one
SMILESCCN1CCN(C(=O)CCS(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C15H22N2O3S/c1-2-16-9-11-17(12-10-16)15(18)8-13-21(19,20)14-6-4-3-5-7-14/h3-7H,2,8-13H2,1H3
InChIKeyBYSMDNVGQVMMIL-UHFFFAOYSA-N
MW310.42 g/mol
LogP1.01
Rot. Bonds5

About 3-(benzenesulfonyl)-1-(4-ethylpiperazin-1-yl)propan-1-one

3-(benzenesulfonyl)-1-(4-ethylpiperazin-1-yl)propan-1-one (PubChem CID 17310128) has the molecular formula C15H22N2O3S and a molecular weight of 310.42 g/mol. Its IUPAC name is 3-(benzenesulfonyl)-1-(4-ethylpiperazin-1-yl)propan-1-one.

Molecular Properties

Compound Name3-(benzenesulfonyl)-1-(4-ethylpiperazin-1-yl)propan-1-one
PubChem CID17310128
Molecular FormulaC15H22N2O3S
Molecular Weight310.42 g/mol
Exact Mass310.14
IUPAC Name3-(benzenesulfonyl)-1-(4-ethylpiperazin-1-yl)propan-1-one
SMILESCCN1CCN(C(=O)CCS(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C15H22N2O3S/c1-2-16-9-11-17(12-10-16)15(18)8-13-21(19,20)14-6-4-3-5-7-14/h3-7H,2,8-13H2,1H3
InChIKeyBYSMDNVGQVMMIL-UHFFFAOYSA-N
XLogP1.01
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.42
LogP ≤ 51.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-acetylpiperazin-1-yl)-3-(benzenesulfonyl)propan-1-one
CID 110294965
3-(benzenesulfonyl)-1-(4-hydroxy-4-methylpiperidin-1-yl)propan-1-one
CID 80702618
3-(benzenesulfonyl)-1-[4-(cyclopropanecarbonyl)piperazin-1-yl]propan-1-one
CID 17449768
3-(3,4-dimethoxyphenyl)sulfonyl-1-(4-ethylpiperazin-1-yl)propan-1-one
CID 110408454
3-(benzenesulfonyl)-1-[4-[2-(2-methylimidazol-1-yl)ethyl]piperazin-1-yl]propan-1-one
CID 90533828
3-(benzenesulfonyl)-1-(3,5-dimethylpiperidin-1-yl)propan-1-one
CID 17310076
3-(benzenesulfonyl)-1-[4-(1H-1,2,4-triazol-5-ylmethyl)piperazin-1-yl]propan-1-one
CID 90647700
8-[3-(benzenesulfonyl)propanoyl]-2-ethyl-2,8-diazaspiro[4.5]decan-3-one
CID 72852577
3-(benzenesulfonyl)-1-[4-[2-(3,5-dimethylpyrazol-1-yl)ethyl]piperazin-1-yl]propan-1-one
CID 90508846
3-(4-methylphenyl)sulfonyl-1-(4-phenylpiperazin-1-yl)propan-1-one
CID 2265194
1-(azepan-1-yl)-3-(4-phenylphenyl)sulfonylpropan-1-one
CID 110675677
3-(benzenesulfonyl)-1-[(3S,4S)-3,4-dihydroxy-4-methylpiperidin-1-yl]propan-1-one
CID 74234702

Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfonyl)-1-(4-ethylpiperazin-1-yl)propan-1-one?
The IUPAC name of 3-(benzenesulfonyl)-1-(4-ethylpiperazin-1-yl)propan-1-one (CID 17310128) is 3-(benzenesulfonyl)-1-(4-ethylpiperazin-1-yl)propan-1-one.
What is the SMILES notation for 3-(benzenesulfonyl)-1-(4-ethylpiperazin-1-yl)propan-1-one?
The canonical SMILES for 3-(benzenesulfonyl)-1-(4-ethylpiperazin-1-yl)propan-1-one is CCN1CCN(C(=O)CCS(=O)(=O)c2ccccc2)CC1.
What is the InChIKey of 3-(benzenesulfonyl)-1-(4-ethylpiperazin-1-yl)propan-1-one?
The InChIKey is BYSMDNVGQVMMIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3S/c1-2-16-9-11-17(12-10-16)15(18)8-13-21(19,20)14-6-4-3-5-7-14/h3-7H,2,8-13H2,1H3.
What are the key properties of 3-(benzenesulfonyl)-1-(4-ethylpiperazin-1-yl)propan-1-one?
3-(benzenesulfonyl)-1-(4-ethylpiperazin-1-yl)propan-1-one has a molecular weight of 310.42 g/mol, XLogP of 1.01, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfonyl)-1-(4-ethylpiperazin-1-yl)propan-1-one is sourced from PubChem (CID 17310128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).