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

C19H18FN3O5S — CID 26867780

IUPAC(E)-3-(4-fluorophenyl)-1-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(F)cc1)N1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C19H18FN3O5S/c20-16-4-1-15(2-5-16)3-10-19(24)21-11-13-22(14-12-21)29(27,28)18-8-6-17(7-9-18)23(25)26/h1-10H,11-14H2/b10-3+
InChIKeyJCDSRLDTKQWUNX-XCVCLJGOSA-N
MW419.43 g/mol
LogP2.28
Rot. Bonds5

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

(E)-3-(4-fluorophenyl)-1-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one (PubChem CID 26867780) has the molecular formula C19H18FN3O5S and a molecular weight of 419.43 g/mol. Its IUPAC name is (E)-3-(4-fluorophenyl)-1-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(4-fluorophenyl)-1-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one
PubChem CID26867780
Molecular FormulaC19H18FN3O5S
Molecular Weight419.43 g/mol
Exact Mass419.10
IUPAC Name(E)-3-(4-fluorophenyl)-1-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(F)cc1)N1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C19H18FN3O5S/c20-16-4-1-15(2-5-16)3-10-19(24)21-11-13-22(14-12-21)29(27,28)18-8-6-17(7-9-18)23(25)26/h1-10H,11-14H2/b10-3+
InChIKeyJCDSRLDTKQWUNX-XCVCLJGOSA-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

N-[4-[4-[(2-nitrophenyl)methyl]piperazin-1-yl]sulfonylphenyl]acetamide
CID 1339985
(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)-1-[4-(benzenesulfonyl)piperazin-1-yl]-3-(4-nitrophenyl)prop-2-en-1-one
CID 9495986
1-[2-(4-Nitrophenyl)ethyl]-4-(4-nitrophenyl)sulfonylpiperazine
CID 44328143
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
1-(4-nitrophenyl)sulfonyl-4-[(E)-3-phenylprop-2-enyl]piperazine
CID 1379100
[1-(4-Fluorobenzoyl)piperidin-4-yl]-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]methanone
CID 24980358
1-(4-Methylbenzyl)-4-[(4-nitrophenyl)sulfonyl]piperazine
CID 1150370
N-benzyl-1-(4-nitrophenyl)sulfonylpiperidine-4-carboxamide
CID 26532268
1-[4-(4-Nitrophenyl)sulfonylpiperazin-1-yl]-3-phenylpropane-1-thione
CID 46226925

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-fluorophenyl)-1-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-(4-fluorophenyl)-1-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one (CID 26867780) is (E)-3-(4-fluorophenyl)-1-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(4-fluorophenyl)-1-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(4-fluorophenyl)-1-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one is O=C(/C=C/c1ccc(F)cc1)N1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1.
What is the InChIKey of (E)-3-(4-fluorophenyl)-1-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one?
The InChIKey is JCDSRLDTKQWUNX-XCVCLJGOSA-N. The full InChI is InChI=1S/C19H18FN3O5S/c20-16-4-1-15(2-5-16)3-10-19(24)21-11-13-22(14-12-21)29(27,28)18-8-6-17(7-9-18)23(25)26/h1-10H,11-14H2/b10-3+.
What are the key properties of (E)-3-(4-fluorophenyl)-1-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one?
(E)-3-(4-fluorophenyl)-1-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]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)-3-(4-fluorophenyl)-1-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 26867780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).