1-[4-[(3S)-1,1-dioxothiolane-3-carbonyl]piperazin-1-yl]-2-(3-nitrophenoxy)ethanone

C17H21N3O7S — CID 51937724

IUPAC1-[4-[(3S)-1,1-dioxothiolane-3-carbonyl]piperazin-1-yl]-2-(3-nitrophenoxy)ethanone
SMILESO=C(COc1cccc([N+](=O)[O-])c1)N1CCN(C(=O)[C@@H]2CCS(=O)(=O)C2)CC1
InChIInChI=1S/C17H21N3O7S/c21-16(11-27-15-3-1-2-14(10-15)20(23)24)18-5-7-19(8-6-18)17(22)13-4-9-28(25,26)12-13/h1-3,10,13H,4-9,11-12H2/t13-/m1/s1
InChIKeyWEKYKLYGYHDBHN-CYBMUJFWSA-N
MW411.44 g/mol
LogP0.08
Rot. Bonds5

About 1-[4-[(3S)-1,1-dioxothiolane-3-carbonyl]piperazin-1-yl]-2-(3-nitrophenoxy)ethanone

1-[4-[(3S)-1,1-dioxothiolane-3-carbonyl]piperazin-1-yl]-2-(3-nitrophenoxy)ethanone (PubChem CID 51937724) has the molecular formula C17H21N3O7S and a molecular weight of 411.44 g/mol. Its IUPAC name is 1-[4-[(3S)-1,1-dioxothiolane-3-carbonyl]piperazin-1-yl]-2-(3-nitrophenoxy)ethanone.

Molecular Properties

Compound Name1-[4-[(3S)-1,1-dioxothiolane-3-carbonyl]piperazin-1-yl]-2-(3-nitrophenoxy)ethanone
PubChem CID51937724
Molecular FormulaC17H21N3O7S
Molecular Weight411.44 g/mol
Exact Mass411.11
IUPAC Name1-[4-[(3S)-1,1-dioxothiolane-3-carbonyl]piperazin-1-yl]-2-(3-nitrophenoxy)ethanone
SMILESO=C(COc1cccc([N+](=O)[O-])c1)N1CCN(C(=O)[C@@H]2CCS(=O)(=O)C2)CC1
InChIInChI=1S/C17H21N3O7S/c21-16(11-27-15-3-1-2-14(10-15)20(23)24)18-5-7-19(8-6-18)17(22)13-4-9-28(25,26)12-13/h1-3,10,13H,4-9,11-12H2/t13-/m1/s1
InChIKeyWEKYKLYGYHDBHN-CYBMUJFWSA-N
XLogP0.08
TPSA127.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.44
LogP ≤ 50.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-(3-nitrophenoxy)ethanone
CID 8586931
2-[1-[2-(3-nitrophenoxy)acetyl]piperidin-4-yl]acetic acid
CID 119177958
1-[(3S)-3-hydroxypiperidin-1-yl]-2-(3-nitrophenoxy)ethanone
CID 107224214
N-[(3R)-1,1-dioxothiolan-3-yl]-2-(3-nitrophenoxy)-N-phenylacetamide
CID 7864995
2-(3-nitrophenoxy)-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 30834037
1-(1,4-diazepan-1-yl)-2-(3-nitrophenoxy)ethanone;hydrochloride
CID 119414120
2-(2-chloro-4-nitrophenoxy)-1-[4-(cyclopropanecarbonyl)piperazin-1-yl]ethanone
CID 55849111
1-[4-(cyclopentanecarbonyl)piperazin-1-yl]-2-(2-nitrophenoxy)ethanone
CID 38390679
1-(2,6-dimethylpiperidin-1-yl)-2-(3-nitrophenoxy)ethanone
CID 78762245
N-benzyl-N-(1,1-dioxothiolan-3-yl)-2-(3-nitrophenoxy)acetamide
CID 3342959
1-[4-(cyclopentanecarbonyl)-1,4-diazepan-1-yl]-2-phenoxyethanone
CID 110797836
1-[4-[4-(cyclopropanecarbonyl)piperazine-1-carbonyl]piperidin-1-yl]-2-phenoxyethanone
CID 55630806

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3S)-1,1-dioxothiolane-3-carbonyl]piperazin-1-yl]-2-(3-nitrophenoxy)ethanone?
The IUPAC name of 1-[4-[(3S)-1,1-dioxothiolane-3-carbonyl]piperazin-1-yl]-2-(3-nitrophenoxy)ethanone (CID 51937724) is 1-[4-[(3S)-1,1-dioxothiolane-3-carbonyl]piperazin-1-yl]-2-(3-nitrophenoxy)ethanone.
What is the SMILES notation for 1-[4-[(3S)-1,1-dioxothiolane-3-carbonyl]piperazin-1-yl]-2-(3-nitrophenoxy)ethanone?
The canonical SMILES for 1-[4-[(3S)-1,1-dioxothiolane-3-carbonyl]piperazin-1-yl]-2-(3-nitrophenoxy)ethanone is O=C(COc1cccc([N+](=O)[O-])c1)N1CCN(C(=O)[C@@H]2CCS(=O)(=O)C2)CC1.
What is the InChIKey of 1-[4-[(3S)-1,1-dioxothiolane-3-carbonyl]piperazin-1-yl]-2-(3-nitrophenoxy)ethanone?
The InChIKey is WEKYKLYGYHDBHN-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H21N3O7S/c21-16(11-27-15-3-1-2-14(10-15)20(23)24)18-5-7-19(8-6-18)17(22)13-4-9-28(25,26)12-13/h1-3,10,13H,4-9,11-12H2/t13-/m1/s1.
What are the key properties of 1-[4-[(3S)-1,1-dioxothiolane-3-carbonyl]piperazin-1-yl]-2-(3-nitrophenoxy)ethanone?
1-[4-[(3S)-1,1-dioxothiolane-3-carbonyl]piperazin-1-yl]-2-(3-nitrophenoxy)ethanone has a molecular weight of 411.44 g/mol, XLogP of 0.08, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(3S)-1,1-dioxothiolane-3-carbonyl]piperazin-1-yl]-2-(3-nitrophenoxy)ethanone is sourced from PubChem (CID 51937724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).