(E)-3-(5-bromo-2-fluorophenyl)-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one

C19H17BrFN3O5S — CID 26867906

IUPAC(E)-3-(5-bromo-2-fluorophenyl)-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one
SMILESO=C(/C=C/c1cc(Br)ccc1F)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1
InChIInChI=1S/C19H17BrFN3O5S/c20-15-5-6-18(21)14(12-15)4-7-19(25)22-8-10-23(11-9-22)30(28,29)17-3-1-2-16(13-17)24(26)27/h1-7,12-13H,8-11H2/b7-4+
InChIKeyWEJLDFAZTLXIOS-QPJJXVBHSA-N
MW498.33 g/mol
LogP3.04
Rot. Bonds5

About (E)-3-(5-bromo-2-fluorophenyl)-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one

(E)-3-(5-bromo-2-fluorophenyl)-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one (PubChem CID 26867906) has the molecular formula C19H17BrFN3O5S and a molecular weight of 498.33 g/mol. Its IUPAC name is (E)-3-(5-bromo-2-fluorophenyl)-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(5-bromo-2-fluorophenyl)-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one
PubChem CID26867906
Molecular FormulaC19H17BrFN3O5S
Molecular Weight498.33 g/mol
Exact Mass497.01
IUPAC Name(E)-3-(5-bromo-2-fluorophenyl)-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one
SMILESO=C(/C=C/c1cc(Br)ccc1F)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1
InChIInChI=1S/C19H17BrFN3O5S/c20-15-5-6-18(21)14(12-15)4-7-19(25)22-8-10-23(11-9-22)30(28,29)17-3-1-2-16(13-17)24(26)27/h1-7,12-13H,8-11H2/b7-4+
InChIKeyWEJLDFAZTLXIOS-QPJJXVBHSA-N
XLogP3.04
TPSA100.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.33
LogP ≤ 53.04
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)-3-(3-methylphenyl)-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one
CID 9496290
(E)-3-(3-chloro-4-methylphenyl)-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one
CID 26868023
1-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-3-(3-nitrophenyl)prop-2-en-1-one
CID 4805757
(E)-1-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-3-(3-nitrophenyl)prop-2-en-1-one
CID 6213489
[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-(3-nitrophenyl)methanone
CID 4828680
(E)-3-(3-chloro-1-benzothiophen-2-yl)-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one
CID 26260841
(E)-1-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-3-(3-nitrophenyl)prop-2-en-1-one
CID 30861674
(E)-3-(2,3-dichlorophenyl)-1-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one
CID 26869539
1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-3-(2-fluorophenyl)prop-2-en-1-one
CID 4503223
(E)-3-(2-chlorophenyl)-1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one
CID 6215005
N,N-dimethyl-4-(3-nitrophenyl)sulfonylpiperazine-1-carboxamide
CID 2945969
2-chloro-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]ethanone
CID 25323226

Frequently Asked Questions

What is the IUPAC name of (E)-3-(5-bromo-2-fluorophenyl)-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-(5-bromo-2-fluorophenyl)-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one (CID 26867906) is (E)-3-(5-bromo-2-fluorophenyl)-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(5-bromo-2-fluorophenyl)-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(5-bromo-2-fluorophenyl)-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one is O=C(/C=C/c1cc(Br)ccc1F)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1.
What is the InChIKey of (E)-3-(5-bromo-2-fluorophenyl)-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one?
The InChIKey is WEJLDFAZTLXIOS-QPJJXVBHSA-N. The full InChI is InChI=1S/C19H17BrFN3O5S/c20-15-5-6-18(21)14(12-15)4-7-19(25)22-8-10-23(11-9-22)30(28,29)17-3-1-2-16(13-17)24(26)27/h1-7,12-13H,8-11H2/b7-4+.
What are the key properties of (E)-3-(5-bromo-2-fluorophenyl)-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one?
(E)-3-(5-bromo-2-fluorophenyl)-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one has a molecular weight of 498.33 g/mol, XLogP of 3.04, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(5-bromo-2-fluorophenyl)-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 26867906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).