(E)-3-(4-nitrophenyl)-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)prop-2-en-1-one

C17H17N3O5S2 — CID 2558097

IUPAC(E)-3-(4-nitrophenyl)-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)prop-2-en-1-one
SMILESO=C(/C=C/c1ccc([N+](=O)[O-])cc1)N1CCN(S(=O)(=O)c2cccs2)CC1
InChIInChI=1S/C17H17N3O5S2/c21-16(8-5-14-3-6-15(7-4-14)20(22)23)18-9-11-19(12-10-18)27(24,25)17-2-1-13-26-17/h1-8,13H,9-12H2/b8-5+
InChIKeyDGGNIFYVVUPFIZ-VMPITWQZSA-N
MW407.47 g/mol
LogP2.20
Rot. Bonds5

About (E)-3-(4-nitrophenyl)-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)prop-2-en-1-one

(E)-3-(4-nitrophenyl)-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)prop-2-en-1-one (PubChem CID 2558097) has the molecular formula C17H17N3O5S2 and a molecular weight of 407.47 g/mol. Its IUPAC name is (E)-3-(4-nitrophenyl)-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(4-nitrophenyl)-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)prop-2-en-1-one
PubChem CID2558097
Molecular FormulaC17H17N3O5S2
Molecular Weight407.47 g/mol
Exact Mass407.06
IUPAC Name(E)-3-(4-nitrophenyl)-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)prop-2-en-1-one
SMILESO=C(/C=C/c1ccc([N+](=O)[O-])cc1)N1CCN(S(=O)(=O)c2cccs2)CC1
InChIInChI=1S/C17H17N3O5S2/c21-16(8-5-14-3-6-15(7-4-14)20(22)23)18-9-11-19(12-10-18)27(24,25)17-2-1-13-26-17/h1-8,13H,9-12H2/b8-5+
InChIKeyDGGNIFYVVUPFIZ-VMPITWQZSA-N
XLogP2.20
TPSA100.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(4-Nitrophenyl)-[4-(thiophene-2-carbonyl)piperazin-1-yl]methanone
CID 787265
(E)-3-(3-nitrophenyl)-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)prop-2-en-1-one
CID 5954753
(E)-1-[4-(benzenesulfonyl)piperazin-1-yl]-3-(4-nitrophenyl)prop-2-en-1-one
CID 9495986
N-Hydroxy-2-[(4-nitro-benzyl)-(thiophene-2-sulfonyl)-amino]-acetamide
CID 10761730
1-[4-(3-Nitrobenzenesulfonyl)piperazin-1-YL]-2-(thiophen-2-YL)ethan-1-one
CID 7336681
N-(1,1-dioxidotetrahydrothiophen-3-yl)-4-nitro-N-(thiophen-2-ylmethyl)benzamide
CID 2946522
1-(3-Nitrobenzyl)-4-(2-thienylcarbonyl)piperazine
CID 764872
N-Hydroxy-2-[(4-nitro-benzyl)-(thiophene-2-sulfonyl)-amino]-propionamide
CID 44364165
(5Z)-3-[2-[4-(benzenesulfonyl)piperazin-1-yl]acetyl]-5-[(4-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 177371157
4-nitro-N-[[5-[4-(trifluoromethylsulfonyl)piperidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide
CID 89837815
N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]-2-[(4-nitrophenyl)sulfonyl-propan-2-ylamino]acetamide
CID 1026642
N-[(4-fluorophenyl)methyl]-2-[(4-nitrophenyl)sulfonyl-(2-pyrrolidin-1-ylethyl)amino]-N-(thiophen-2-ylmethyl)acetamide
CID 1031846

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-nitrophenyl)-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)prop-2-en-1-one?
The IUPAC name of (E)-3-(4-nitrophenyl)-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)prop-2-en-1-one (CID 2558097) is (E)-3-(4-nitrophenyl)-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(4-nitrophenyl)-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(4-nitrophenyl)-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)prop-2-en-1-one is O=C(/C=C/c1ccc([N+](=O)[O-])cc1)N1CCN(S(=O)(=O)c2cccs2)CC1.
What is the InChIKey of (E)-3-(4-nitrophenyl)-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)prop-2-en-1-one?
The InChIKey is DGGNIFYVVUPFIZ-VMPITWQZSA-N. The full InChI is InChI=1S/C17H17N3O5S2/c21-16(8-5-14-3-6-15(7-4-14)20(22)23)18-9-11-19(12-10-18)27(24,25)17-2-1-13-26-17/h1-8,13H,9-12H2/b8-5+.
What are the key properties of (E)-3-(4-nitrophenyl)-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)prop-2-en-1-one?
(E)-3-(4-nitrophenyl)-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)prop-2-en-1-one has a molecular weight of 407.47 g/mol, XLogP of 2.20, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-nitrophenyl)-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)prop-2-en-1-one is sourced from PubChem (CID 2558097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).