1-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-2-(3-nitrophenoxy)ethanone

C16H16ClN3O6S2 — CID 35702782

IUPAC1-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-2-(3-nitrophenoxy)ethanone
SMILESO=C(COc1cccc([N+](=O)[O-])c1)N1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1
InChIInChI=1S/C16H16ClN3O6S2/c17-14-4-5-16(27-14)28(24,25)19-8-6-18(7-9-19)15(21)11-26-13-3-1-2-12(10-13)20(22)23/h1-5,10H,6-9,11H2
InChIKeyZPJYHETVVXCYAU-UHFFFAOYSA-N
MW445.91 g/mol
LogP2.22
Rot. Bonds6

About 1-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-2-(3-nitrophenoxy)ethanone

1-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-2-(3-nitrophenoxy)ethanone (PubChem CID 35702782) has the molecular formula C16H16ClN3O6S2 and a molecular weight of 445.91 g/mol. Its IUPAC name is 1-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-2-(3-nitrophenoxy)ethanone.

Molecular Properties

Compound Name1-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-2-(3-nitrophenoxy)ethanone
PubChem CID35702782
Molecular FormulaC16H16ClN3O6S2
Molecular Weight445.91 g/mol
Exact Mass445.02
IUPAC Name1-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-2-(3-nitrophenoxy)ethanone
SMILESO=C(COc1cccc([N+](=O)[O-])c1)N1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1
InChIInChI=1S/C16H16ClN3O6S2/c17-14-4-5-16(27-14)28(24,25)19-8-6-18(7-9-19)15(21)11-26-13-3-1-2-12(10-13)20(22)23/h1-5,10H,6-9,11H2
InChIKeyZPJYHETVVXCYAU-UHFFFAOYSA-N
XLogP2.22
TPSA110.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.91
LogP ≤ 52.22
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

2-(3-chlorophenoxy)-1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]ethanone
CID 26868336
1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]-2-(3-propan-2-ylphenoxy)ethanone
CID 39968648
1-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-2-(2,4-difluorophenoxy)ethanone
CID 31860238
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-[1-[2-(3-nitrophenoxy)acetyl]piperidin-4-yl]acetic acid
CID 119177958
1-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-2-(3-methoxyphenyl)sulfanylethanone
CID 35041590
1-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-(3-nitrophenoxy)ethanone
CID 8586931
2-chloro-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]ethanone
CID 25323226
2-[2-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]-2-oxoethoxy]benzaldehyde
CID 34124023
2-(3-fluorophenoxy)-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)ethanone
CID 8924494
1-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-2-(3-methylphenoxy)ethanone
CID 26204258

Frequently Asked Questions

What is the IUPAC name of 1-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-2-(3-nitrophenoxy)ethanone?
The IUPAC name of 1-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-2-(3-nitrophenoxy)ethanone (CID 35702782) is 1-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-2-(3-nitrophenoxy)ethanone.
What is the SMILES notation for 1-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-2-(3-nitrophenoxy)ethanone?
The canonical SMILES for 1-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-2-(3-nitrophenoxy)ethanone is O=C(COc1cccc([N+](=O)[O-])c1)N1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1.
What is the InChIKey of 1-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-2-(3-nitrophenoxy)ethanone?
The InChIKey is ZPJYHETVVXCYAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN3O6S2/c17-14-4-5-16(27-14)28(24,25)19-8-6-18(7-9-19)15(21)11-26-13-3-1-2-12(10-13)20(22)23/h1-5,10H,6-9,11H2.
What are the key properties of 1-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-2-(3-nitrophenoxy)ethanone?
1-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-2-(3-nitrophenoxy)ethanone has a molecular weight of 445.91 g/mol, XLogP of 2.22, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-2-(3-nitrophenoxy)ethanone is sourced from PubChem (CID 35702782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).