(E)-1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-3-(3-nitrophenyl)prop-2-en-1-one

C19H18FN3O5S — CID 2678645

IUPAC(E)-1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-3-(3-nitrophenyl)prop-2-en-1-one
SMILESO=C(/C=C/c1cccc([N+](=O)[O-])c1)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1
InChIInChI=1S/C19H18FN3O5S/c20-16-4-2-6-18(14-16)29(27,28)22-11-9-21(10-12-22)19(24)8-7-15-3-1-5-17(13-15)23(25)26/h1-8,13-14H,9-12H2/b8-7+
InChIKeyGUEYBGXKRKQUTM-BQYQJAHWSA-N
MW419.43 g/mol
LogP2.28
Rot. Bonds5

About (E)-1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-3-(3-nitrophenyl)prop-2-en-1-one

(E)-1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-3-(3-nitrophenyl)prop-2-en-1-one (PubChem CID 2678645) has the molecular formula C19H18FN3O5S and a molecular weight of 419.43 g/mol. Its IUPAC name is (E)-1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-3-(3-nitrophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-3-(3-nitrophenyl)prop-2-en-1-one
PubChem CID2678645
Molecular FormulaC19H18FN3O5S
Molecular Weight419.43 g/mol
Exact Mass419.10
IUPAC Name(E)-1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-3-(3-nitrophenyl)prop-2-en-1-one
SMILESO=C(/C=C/c1cccc([N+](=O)[O-])c1)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1
InChIInChI=1S/C19H18FN3O5S/c20-16-4-2-6-18(14-16)29(27,28)22-11-9-21(10-12-22)19(24)8-7-15-3-1-5-17(13-15)23(25)26/h1-8,13-14H,9-12H2/b8-7+
InChIKeyGUEYBGXKRKQUTM-BQYQJAHWSA-N
XLogP2.28
TPSA100.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.43
LogP ≤ 52.28
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

(E)-1-(4-benzylpiperazin-1-yl)-3-(3-nitrophenyl)prop-2-en-1-one
CID 1371459
(E)-1-[4-(4-fluorophenyl)piperazin-1-yl]-3-(3-nitrophenyl)prop-2-en-1-one
CID 1370973
(E)-3-[3-[4-(2-fluorophenyl)piperazin-1-yl]sulfonylphenyl]-N-hydroxyprop-2-enamide
CID 10237760
1-[4-(4-Nitrophenyl)sulfonylpiperazin-1-yl]-2-phenylethanone
CID 1151501
(E)-3-(3-nitrophenyl)-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)prop-2-en-1-one
CID 5954753
(3-nitrophenyl)-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]methanone
CID 8925144
(E)-1-[4-(benzenesulfonyl)piperazin-1-yl]-3-(4-nitrophenyl)prop-2-en-1-one
CID 9495986
4-fluoro-N-[1-[(E)-3-(4-nitrophenyl)prop-2-enoyl]piperidin-4-yl]benzenesulfonamide
CID 44533575
N-[1-[(E)-3-(4-nitrophenyl)prop-2-enoyl]piperidin-4-yl]-3-(trifluoromethyl)benzenesulfonamide
CID 44533577
4-[4-(3-Nitrobenzoyl)piperazine-1-carbonyl]benzenesulfonamide
CID 49509448
(E)-3-(3-nitrophenyl)-N-[(4-sulfamoylphenyl)methyl]prop-2-enamide
CID 1927265
1-(4-nitrophenyl)sulfonyl-4-[(E)-3-phenylprop-2-enyl]piperazine
CID 1379100

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-3-(3-nitrophenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-3-(3-nitrophenyl)prop-2-en-1-one (CID 2678645) is (E)-1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-3-(3-nitrophenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-3-(3-nitrophenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-3-(3-nitrophenyl)prop-2-en-1-one is O=C(/C=C/c1cccc([N+](=O)[O-])c1)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1.
What is the InChIKey of (E)-1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-3-(3-nitrophenyl)prop-2-en-1-one?
The InChIKey is GUEYBGXKRKQUTM-BQYQJAHWSA-N. The full InChI is InChI=1S/C19H18FN3O5S/c20-16-4-2-6-18(14-16)29(27,28)22-11-9-21(10-12-22)19(24)8-7-15-3-1-5-17(13-15)23(25)26/h1-8,13-14H,9-12H2/b8-7+.
What are the key properties of (E)-1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-3-(3-nitrophenyl)prop-2-en-1-one?
(E)-1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-3-(3-nitrophenyl)prop-2-en-1-one has a molecular weight of 419.43 g/mol, XLogP of 2.28, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-3-(3-nitrophenyl)prop-2-en-1-one is sourced from PubChem (CID 2678645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).