1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-2-(4-piperidin-1-ylsulfonylphenyl)ethanone

C21H31N3O5S2 — CID 55385193

IUPAC1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-2-(4-piperidin-1-ylsulfonylphenyl)ethanone
SMILESO=C(Cc1ccc(S(=O)(=O)N2CCCCC2)cc1)N1CCN(C2CCS(=O)(=O)C2)CC1
InChIInChI=1S/C21H31N3O5S2/c25-21(23-13-11-22(12-14-23)19-8-15-30(26,27)17-19)16-18-4-6-20(7-5-18)31(28,29)24-9-2-1-3-10-24/h4-7,19H,1-3,8-17H2
InChIKeyHFJHNTZPFKNBKI-UHFFFAOYSA-N
MW469.63 g/mol
LogP0.74
Rot. Bonds5

About 1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-2-(4-piperidin-1-ylsulfonylphenyl)ethanone

1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-2-(4-piperidin-1-ylsulfonylphenyl)ethanone (PubChem CID 55385193) has the molecular formula C21H31N3O5S2 and a molecular weight of 469.63 g/mol. Its IUPAC name is 1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-2-(4-piperidin-1-ylsulfonylphenyl)ethanone.

Molecular Properties

Compound Name1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-2-(4-piperidin-1-ylsulfonylphenyl)ethanone
PubChem CID55385193
Molecular FormulaC21H31N3O5S2
Molecular Weight469.63 g/mol
Exact Mass469.17
IUPAC Name1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-2-(4-piperidin-1-ylsulfonylphenyl)ethanone
SMILESO=C(Cc1ccc(S(=O)(=O)N2CCCCC2)cc1)N1CCN(C2CCS(=O)(=O)C2)CC1
InChIInChI=1S/C21H31N3O5S2/c25-21(23-13-11-22(12-14-23)19-8-15-30(26,27)17-19)16-18-4-6-20(7-5-18)31(28,29)24-9-2-1-3-10-24/h4-7,19H,1-3,8-17H2
InChIKeyHFJHNTZPFKNBKI-UHFFFAOYSA-N
XLogP0.74
TPSA95.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.63
LogP ≤ 50.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-2-(4-piperidin-1-ylsulfonylphenyl)ethanone with MolForge

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Related Compounds

2-(4-butylphenyl)-1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]ethanone
CID 60594601
1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-2-(4-ethoxyphenyl)ethanone
CID 134033973
[1-(4-chlorophenyl)sulfonylpiperidin-3-yl]-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]methanone
CID 55511723
[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]methanone
CID 55385243
2-(2,6-dichlorophenyl)-1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]ethanone
CID 84855092
2-(4-piperidin-1-ylsulfonylphenyl)-1-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]ethanone
CID 55469023
1-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-2-(6-methyl-3-pyridinyl)ethanone
CID 95579695
[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-(4-methyl-3-piperidin-1-ylsulfonylphenyl)methanone
CID 55385020
(3R)-1,1-dioxo-N-(4-piperidin-1-ylsulfonylphenyl)thiolane-3-carboxamide
CID 9073816
(3S)-3-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]thiolane 1,1-dioxide
CID 8818362
1-[2-(4-piperidin-1-ylsulfonylphenyl)acetyl]piperidine-2-carboxylic acid
CID 119175715
1-[3-(methylamino)piperidin-1-yl]-2-(4-piperidin-1-ylsulfonylphenyl)ethanone;hydrochloride
CID 119489160

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-2-(4-piperidin-1-ylsulfonylphenyl)ethanone?
The IUPAC name of 1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-2-(4-piperidin-1-ylsulfonylphenyl)ethanone (CID 55385193) is 1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-2-(4-piperidin-1-ylsulfonylphenyl)ethanone.
What is the SMILES notation for 1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-2-(4-piperidin-1-ylsulfonylphenyl)ethanone?
The canonical SMILES for 1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-2-(4-piperidin-1-ylsulfonylphenyl)ethanone is O=C(Cc1ccc(S(=O)(=O)N2CCCCC2)cc1)N1CCN(C2CCS(=O)(=O)C2)CC1.
What is the InChIKey of 1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-2-(4-piperidin-1-ylsulfonylphenyl)ethanone?
The InChIKey is HFJHNTZPFKNBKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O5S2/c25-21(23-13-11-22(12-14-23)19-8-15-30(26,27)17-19)16-18-4-6-20(7-5-18)31(28,29)24-9-2-1-3-10-24/h4-7,19H,1-3,8-17H2.
What are the key properties of 1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-2-(4-piperidin-1-ylsulfonylphenyl)ethanone?
1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-2-(4-piperidin-1-ylsulfonylphenyl)ethanone has a molecular weight of 469.63 g/mol, XLogP of 0.74, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-2-(4-piperidin-1-ylsulfonylphenyl)ethanone is sourced from PubChem (CID 55385193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).