2-(4-benzylsulfonylpiperazin-1-yl)-N-cyclopentyl-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide

C22H33N3O5S2 — CID 41290721

IUPAC2-(4-benzylsulfonylpiperazin-1-yl)-N-cyclopentyl-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
SMILESO=C(CN1CCN(S(=O)(=O)Cc2ccccc2)CC1)N(C1CCCC1)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C22H33N3O5S2/c26-22(25(20-8-4-5-9-20)21-10-15-31(27,28)18-21)16-23-11-13-24(14-12-23)32(29,30)17-19-6-2-1-3-7-19/h1-3,6-7,20-21H,4-5,8-18H2/t21-/m0/s1
InChIKeyNEIDVCVBRBKDOI-NRFANRHFSA-N
MW483.66 g/mol
LogP1.09
Rot. Bonds7

About 2-(4-benzylsulfonylpiperazin-1-yl)-N-cyclopentyl-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide

2-(4-benzylsulfonylpiperazin-1-yl)-N-cyclopentyl-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide (PubChem CID 41290721) has the molecular formula C22H33N3O5S2 and a molecular weight of 483.66 g/mol. Its IUPAC name is 2-(4-benzylsulfonylpiperazin-1-yl)-N-cyclopentyl-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide.

Molecular Properties

Compound Name2-(4-benzylsulfonylpiperazin-1-yl)-N-cyclopentyl-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
PubChem CID41290721
Molecular FormulaC22H33N3O5S2
Molecular Weight483.66 g/mol
Exact Mass483.19
IUPAC Name2-(4-benzylsulfonylpiperazin-1-yl)-N-cyclopentyl-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
SMILESO=C(CN1CCN(S(=O)(=O)Cc2ccccc2)CC1)N(C1CCCC1)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C22H33N3O5S2/c26-22(25(20-8-4-5-9-20)21-10-15-31(27,28)18-21)16-23-11-13-24(14-12-23)32(29,30)17-19-6-2-1-3-7-19/h1-3,6-7,20-21H,4-5,8-18H2/t21-/m0/s1
InChIKeyNEIDVCVBRBKDOI-NRFANRHFSA-N
XLogP1.09
TPSA95.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.66
LogP ≤ 51.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-(4-benzhydrylpiperazin-1-yl)-N-cyclopentyl-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 30633733
N-cyclopentyl-N-(1,1-dioxothiolan-3-yl)-2-(4-pyridin-3-ylsulfonylpiperazin-1-yl)acetamide
CID 43063733
2-[(2S)-2-benzylpyrrolidin-1-yl]-N-cyclopentyl-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 32663956
N-cyclopropyl-N-(1,1-dioxothiolan-3-yl)-2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]acetamide
CID 45356009
2-(4-acetylpiperazin-1-yl)-N-cyclohexyl-N-(1,1-dioxothiolan-3-yl)acetamide
CID 55353747
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-cyclopentyl-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 30633266
N-cyclopentyl-2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 30627398
N-cyclopentyl-N-[(3R)-1,1-dioxothiolan-3-yl]-2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]acetamide
CID 41046019
2-(4-cyanopiperidin-1-yl)-N-cyclohexyl-N-(1,1-dioxothiolan-3-yl)acetamide
CID 48940020
2-[benzyl(cyclobutylmethyl)amino]-N-cyclopentyl-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 95344129
N-cyclopentyl-2-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 31320614
tert-butyl 4-[2-[cyclopentyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]piperazine-1-carboxylate
CID 55482342

Frequently Asked Questions

What is the IUPAC name of 2-(4-benzylsulfonylpiperazin-1-yl)-N-cyclopentyl-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide?
The IUPAC name of 2-(4-benzylsulfonylpiperazin-1-yl)-N-cyclopentyl-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide (CID 41290721) is 2-(4-benzylsulfonylpiperazin-1-yl)-N-cyclopentyl-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide.
What is the SMILES notation for 2-(4-benzylsulfonylpiperazin-1-yl)-N-cyclopentyl-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide?
The canonical SMILES for 2-(4-benzylsulfonylpiperazin-1-yl)-N-cyclopentyl-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide is O=C(CN1CCN(S(=O)(=O)Cc2ccccc2)CC1)N(C1CCCC1)[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of 2-(4-benzylsulfonylpiperazin-1-yl)-N-cyclopentyl-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide?
The InChIKey is NEIDVCVBRBKDOI-NRFANRHFSA-N. The full InChI is InChI=1S/C22H33N3O5S2/c26-22(25(20-8-4-5-9-20)21-10-15-31(27,28)18-21)16-23-11-13-24(14-12-23)32(29,30)17-19-6-2-1-3-7-19/h1-3,6-7,20-21H,4-5,8-18H2/t21-/m0/s1.
What are the key properties of 2-(4-benzylsulfonylpiperazin-1-yl)-N-cyclopentyl-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide?
2-(4-benzylsulfonylpiperazin-1-yl)-N-cyclopentyl-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide has a molecular weight of 483.66 g/mol, XLogP of 1.09, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-benzylsulfonylpiperazin-1-yl)-N-cyclopentyl-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide is sourced from PubChem (CID 41290721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).