(E)-1-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]but-2-en-1-one

C14H17N3O5S — CID 9496267

IUPAC(E)-1-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]but-2-en-1-one
SMILESC/C=C/C(=O)N1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C14H17N3O5S/c1-2-3-14(18)15-8-10-16(11-9-15)23(21,22)13-6-4-12(5-7-13)17(19)20/h2-7H,8-11H2,1H3/b3-2+
InChIKeyPDIWHONAJMAXII-NSCUHMNNSA-N
MW339.37 g/mol
LogP1.00
Rot. Bonds4

About (E)-1-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]but-2-en-1-one

(E)-1-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]but-2-en-1-one (PubChem CID 9496267) has the molecular formula C14H17N3O5S and a molecular weight of 339.37 g/mol. Its IUPAC name is (E)-1-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]but-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]but-2-en-1-one
PubChem CID9496267
Molecular FormulaC14H17N3O5S
Molecular Weight339.37 g/mol
Exact Mass339.09
IUPAC Name(E)-1-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]but-2-en-1-one
SMILESC/C=C/C(=O)N1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C14H17N3O5S/c1-2-3-14(18)15-8-10-16(11-9-15)23(21,22)13-6-4-12(5-7-13)17(19)20/h2-7H,8-11H2,1H3/b3-2+
InChIKeyPDIWHONAJMAXII-NSCUHMNNSA-N
XLogP1.00
TPSA100.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.37
LogP ≤ 51.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

[(1S,2R)-2-methylcyclopropyl]-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]methanone
CID 9496274
2-(4-methylphenyl)-1-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]ethanone
CID 9326648
(E)-1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]but-2-en-1-one
CID 9369520
(E)-3-(3-methylphenyl)-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one
CID 9496290
2-(2-methoxyethoxy)-1-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]ethanone
CID 39768937
[(3S)-1-but-2-enoylpiperidin-3-yl] 4-nitrobenzenesulfonate
CID 141407070
(3-methyl-4-nitrophenyl)-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]methanone
CID 26867766
(E)-3-(3-methoxy-4-phenylmethoxyphenyl)-1-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one
CID 162351655
(3,4-dimethoxyphenyl)-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]methanone
CID 1151492
(2S)-1-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]-2-phenoxypropan-1-one
CID 8924304
(1-methylsulfonylpiperidin-2-yl)-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]methanone
CID 24583608
2-(4-chlorophenyl)sulfonyl-1-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]ethanone
CID 24559671

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]but-2-en-1-one?
The IUPAC name of (E)-1-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]but-2-en-1-one (CID 9496267) is (E)-1-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]but-2-en-1-one.
What is the SMILES notation for (E)-1-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]but-2-en-1-one?
The canonical SMILES for (E)-1-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]but-2-en-1-one is C/C=C/C(=O)N1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1.
What is the InChIKey of (E)-1-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]but-2-en-1-one?
The InChIKey is PDIWHONAJMAXII-NSCUHMNNSA-N. The full InChI is InChI=1S/C14H17N3O5S/c1-2-3-14(18)15-8-10-16(11-9-15)23(21,22)13-6-4-12(5-7-13)17(19)20/h2-7H,8-11H2,1H3/b3-2+.
What are the key properties of (E)-1-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]but-2-en-1-one?
(E)-1-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]but-2-en-1-one has a molecular weight of 339.37 g/mol, XLogP of 1.00, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]but-2-en-1-one is sourced from PubChem (CID 9496267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).