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

C17H17N3O5S2 — CID 9496453

IUPAC(E)-3-(2-nitrophenyl)-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)prop-2-en-1-one
SMILESO=C(/C=C/c1ccccc1[N+](=O)[O-])N1CCN(S(=O)(=O)c2cccs2)CC1
InChIInChI=1S/C17H17N3O5S2/c21-16(8-7-14-4-1-2-5-15(14)20(22)23)18-9-11-19(12-10-18)27(24,25)17-6-3-13-26-17/h1-8,13H,9-12H2/b8-7+
InChIKeyZYJVVMCXUXYRFV-BQYQJAHWSA-N
MW407.47 g/mol
LogP2.20
Rot. Bonds5

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

(E)-3-(2-nitrophenyl)-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)prop-2-en-1-one (PubChem CID 9496453) has the molecular formula C17H17N3O5S2 and a molecular weight of 407.47 g/mol. Its IUPAC name is (E)-3-(2-nitrophenyl)-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(2-nitrophenyl)-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)prop-2-en-1-one
PubChem CID9496453
Molecular FormulaC17H17N3O5S2
Molecular Weight407.47 g/mol
Exact Mass407.06
IUPAC Name(E)-3-(2-nitrophenyl)-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)prop-2-en-1-one
SMILESO=C(/C=C/c1ccccc1[N+](=O)[O-])N1CCN(S(=O)(=O)c2cccs2)CC1
InChIInChI=1S/C17H17N3O5S2/c21-16(8-7-14-4-1-2-5-15(14)20(22)23)18-9-11-19(12-10-18)27(24,25)17-6-3-13-26-17/h1-8,13H,9-12H2/b8-7+
InChIKeyZYJVVMCXUXYRFV-BQYQJAHWSA-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

(E)-3-(2-nitrophenyl)-1-[4-(thiophene-2-carbonyl)piperazin-1-yl]prop-2-en-1-one
CID 9022688
3-(2-nitrophenyl)-1-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one
CID 78781033
(E)-1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-3-(2-nitrophenyl)prop-2-en-1-one
CID 26867470
(E)-1-(4-ethylpiperazin-1-yl)-3-(2-nitrophenyl)prop-2-en-1-one
CID 889251
(E)-1-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-3-(2,4,5-trimethylphenyl)prop-2-en-1-one
CID 38909695
1-[4-(aminomethyl)piperidin-1-yl]-3-(2-nitrophenyl)prop-2-en-1-one
CID 76923156
(4-nitro-1H-pyrazol-5-yl)-(4-thiophen-2-ylsulfonylpiperazin-1-yl)methanone
CID 19581881
(E)-1-[4-(4-fluorophenyl)piperazin-1-yl]-3-(2-nitrophenyl)prop-2-en-1-one
CID 1314318
(E)-1-[4-(2-fluorophenyl)piperazin-1-yl]-3-(2-nitrophenyl)prop-2-en-1-one
CID 1309271
3-(2-nitrophenyl)-1-(4-pyridin-2-ylpiperazin-1-yl)prop-2-en-1-one
CID 73422093
(E)-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-(2-nitrophenyl)prop-2-en-1-one
CID 35370633
1,5-bis(2-nitrophenyl)penta-1,4-dien-3-one
CID 91254443

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-nitrophenyl)-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)prop-2-en-1-one?
The IUPAC name of (E)-3-(2-nitrophenyl)-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)prop-2-en-1-one (CID 9496453) is (E)-3-(2-nitrophenyl)-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(2-nitrophenyl)-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(2-nitrophenyl)-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)prop-2-en-1-one is O=C(/C=C/c1ccccc1[N+](=O)[O-])N1CCN(S(=O)(=O)c2cccs2)CC1.
What is the InChIKey of (E)-3-(2-nitrophenyl)-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)prop-2-en-1-one?
The InChIKey is ZYJVVMCXUXYRFV-BQYQJAHWSA-N. The full InChI is InChI=1S/C17H17N3O5S2/c21-16(8-7-14-4-1-2-5-15(14)20(22)23)18-9-11-19(12-10-18)27(24,25)17-6-3-13-26-17/h1-8,13H,9-12H2/b8-7+.
What are the key properties of (E)-3-(2-nitrophenyl)-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)prop-2-en-1-one?
(E)-3-(2-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-(2-nitrophenyl)-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)prop-2-en-1-one is sourced from PubChem (CID 9496453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).