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

C25H23FN2O4S2 — CID 36706693

IUPAC(E)-1-[4-(4-acetylphenyl)sulfonylpiperazin-1-yl]-3-[5-(2-fluorophenyl)thiophen-2-yl]prop-2-en-1-one
SMILESCC(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)/C=C/c3ccc(-c4ccccc4F)s3)CC2)cc1
InChIInChI=1S/C25H23FN2O4S2/c1-18(29)19-6-10-21(11-7-19)34(31,32)28-16-14-27(15-17-28)25(30)13-9-20-8-12-24(33-20)22-4-2-3-5-23(22)26/h2-13H,14-17H2,1H3/b13-9+
InChIKeyWIXRJTFQUNIDHX-UKTHLTGXSA-N
MW498.60 g/mol
LogP4.30
Rot. Bonds6

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

(E)-1-[4-(4-acetylphenyl)sulfonylpiperazin-1-yl]-3-[5-(2-fluorophenyl)thiophen-2-yl]prop-2-en-1-one (PubChem CID 36706693) has the molecular formula C25H23FN2O4S2 and a molecular weight of 498.60 g/mol. Its IUPAC name is (E)-1-[4-(4-acetylphenyl)sulfonylpiperazin-1-yl]-3-[5-(2-fluorophenyl)thiophen-2-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-(4-acetylphenyl)sulfonylpiperazin-1-yl]-3-[5-(2-fluorophenyl)thiophen-2-yl]prop-2-en-1-one
PubChem CID36706693
Molecular FormulaC25H23FN2O4S2
Molecular Weight498.60 g/mol
Exact Mass498.11
IUPAC Name(E)-1-[4-(4-acetylphenyl)sulfonylpiperazin-1-yl]-3-[5-(2-fluorophenyl)thiophen-2-yl]prop-2-en-1-one
SMILESCC(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)/C=C/c3ccc(-c4ccccc4F)s3)CC2)cc1
InChIInChI=1S/C25H23FN2O4S2/c1-18(29)19-6-10-21(11-7-19)34(31,32)28-16-14-27(15-17-28)25(30)13-9-20-8-12-24(33-20)22-4-2-3-5-23(22)26/h2-13H,14-17H2,1H3/b13-9+
InChIKeyWIXRJTFQUNIDHX-UKTHLTGXSA-N
XLogP4.30
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.60
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-3-(5-chlorothiophen-2-yl)prop-2-en-1-one
CID 24608160
(E)-1-[4-(4-acetylphenyl)sulfonylpiperazin-1-yl]-3-quinolin-2-ylprop-2-en-1-one
CID 2440581
1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-3-(2-fluorophenyl)prop-2-en-1-one
CID 4503223
(E)-1-[4-(4-acetylphenyl)piperazin-1-yl]-3-(5-phenylthiophen-2-yl)prop-2-en-1-one
CID 9303530
(E)-1-[4-(4-acetylphenyl)sulfonylpiperazin-1-yl]-3-(5-methylfuran-2-yl)prop-2-en-1-one
CID 26072627
1-[4-(4-acetylphenyl)sulfonylpiperazin-1-yl]-3-(2-fluorophenyl)propan-1-one
CID 9429270
(E)-3-(2,6-difluorophenyl)-1-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]prop-2-en-1-one
CID 55704218
1-[4-(4-acetylphenyl)sulfonylpiperazin-1-yl]-2-(2-fluorophenoxy)ethanone
CID 9011525
1-[3-[5-(2-fluorophenyl)thiophen-2-yl]prop-2-enoyl]-N-pentylpiperidine-4-carboxamide
CID 55962797
1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
CID 4805567
1-[4-[4-[2-(2-fluorophenyl)ethyl]piperazin-1-yl]sulfonylphenyl]ethanone
CID 110412144
(E)-3-[5-(2-fluorophenyl)thiophen-2-yl]-N-methoxy-N-methylprop-2-enamide
CID 47153642

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-(4-acetylphenyl)sulfonylpiperazin-1-yl]-3-[5-(2-fluorophenyl)thiophen-2-yl]prop-2-en-1-one?
The IUPAC name of (E)-1-[4-(4-acetylphenyl)sulfonylpiperazin-1-yl]-3-[5-(2-fluorophenyl)thiophen-2-yl]prop-2-en-1-one (CID 36706693) is (E)-1-[4-(4-acetylphenyl)sulfonylpiperazin-1-yl]-3-[5-(2-fluorophenyl)thiophen-2-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-1-[4-(4-acetylphenyl)sulfonylpiperazin-1-yl]-3-[5-(2-fluorophenyl)thiophen-2-yl]prop-2-en-1-one?
The canonical SMILES for (E)-1-[4-(4-acetylphenyl)sulfonylpiperazin-1-yl]-3-[5-(2-fluorophenyl)thiophen-2-yl]prop-2-en-1-one is CC(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)/C=C/c3ccc(-c4ccccc4F)s3)CC2)cc1.
What is the InChIKey of (E)-1-[4-(4-acetylphenyl)sulfonylpiperazin-1-yl]-3-[5-(2-fluorophenyl)thiophen-2-yl]prop-2-en-1-one?
The InChIKey is WIXRJTFQUNIDHX-UKTHLTGXSA-N. The full InChI is InChI=1S/C25H23FN2O4S2/c1-18(29)19-6-10-21(11-7-19)34(31,32)28-16-14-27(15-17-28)25(30)13-9-20-8-12-24(33-20)22-4-2-3-5-23(22)26/h2-13H,14-17H2,1H3/b13-9+.
What are the key properties of (E)-1-[4-(4-acetylphenyl)sulfonylpiperazin-1-yl]-3-[5-(2-fluorophenyl)thiophen-2-yl]prop-2-en-1-one?
(E)-1-[4-(4-acetylphenyl)sulfonylpiperazin-1-yl]-3-[5-(2-fluorophenyl)thiophen-2-yl]prop-2-en-1-one has a molecular weight of 498.60 g/mol, XLogP of 4.30, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-(4-acetylphenyl)sulfonylpiperazin-1-yl]-3-[5-(2-fluorophenyl)thiophen-2-yl]prop-2-en-1-one is sourced from PubChem (CID 36706693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).