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

C23H23FN2O5S — CID 162351645

IUPAC(E)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-3-(3-methoxy-4-prop-2-ynoxyphenyl)prop-2-en-1-one
SMILESC#CCOc1ccc(/C=C/C(=O)N2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)cc1OC
InChIInChI=1S/C23H23FN2O5S/c1-3-16-31-21-10-4-18(17-22(21)30-2)5-11-23(27)25-12-14-26(15-13-25)32(28,29)20-8-6-19(24)7-9-20/h1,4-11,17H,12-16H2,2H3/b11-5+
InChIKeyRYYCBHOSMJTKRY-VZUCSPMQSA-N
MW458.51 g/mol
LogP2.39
Rot. Bonds7

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

(E)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-3-(3-methoxy-4-prop-2-ynoxyphenyl)prop-2-en-1-one (PubChem CID 162351645) has the molecular formula C23H23FN2O5S and a molecular weight of 458.51 g/mol. Its IUPAC name is (E)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-3-(3-methoxy-4-prop-2-ynoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-3-(3-methoxy-4-prop-2-ynoxyphenyl)prop-2-en-1-one
PubChem CID162351645
Molecular FormulaC23H23FN2O5S
Molecular Weight458.51 g/mol
Exact Mass458.13
IUPAC Name(E)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-3-(3-methoxy-4-prop-2-ynoxyphenyl)prop-2-en-1-one
SMILESC#CCOc1ccc(/C=C/C(=O)N2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)cc1OC
InChIInChI=1S/C23H23FN2O5S/c1-3-16-31-21-10-4-18(17-22(21)30-2)5-11-23(27)25-12-14-26(15-13-25)32(28,29)20-8-6-19(24)7-9-20/h1,4-11,17H,12-16H2,2H3/b11-5+
InChIKeyRYYCBHOSMJTKRY-VZUCSPMQSA-N
XLogP2.39
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.51
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-3-(3-methoxy-4-prop-2-ynoxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-3-(3-methoxy-4-prop-2-ynoxyphenyl)prop-2-en-1-one (CID 162351645) is (E)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-3-(3-methoxy-4-prop-2-ynoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-3-(3-methoxy-4-prop-2-ynoxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-3-(3-methoxy-4-prop-2-ynoxyphenyl)prop-2-en-1-one is C#CCOc1ccc(/C=C/C(=O)N2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)cc1OC.
What is the InChIKey of (E)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-3-(3-methoxy-4-prop-2-ynoxyphenyl)prop-2-en-1-one?
The InChIKey is RYYCBHOSMJTKRY-VZUCSPMQSA-N. The full InChI is InChI=1S/C23H23FN2O5S/c1-3-16-31-21-10-4-18(17-22(21)30-2)5-11-23(27)25-12-14-26(15-13-25)32(28,29)20-8-6-19(24)7-9-20/h1,4-11,17H,12-16H2,2H3/b11-5+.
What are the key properties of (E)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-3-(3-methoxy-4-prop-2-ynoxyphenyl)prop-2-en-1-one?
(E)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-3-(3-methoxy-4-prop-2-ynoxyphenyl)prop-2-en-1-one has a molecular weight of 458.51 g/mol, XLogP of 2.39, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-3-(3-methoxy-4-prop-2-ynoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 162351645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).