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

C23H27FN2O3S — CID 71295891

IUPAC(E)-1-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-3-(4-fluorophenyl)prop-2-en-1-one
SMILESCC(C)(C)c1ccc(S(=O)(=O)N2CCN(C(=O)/C=C/c3ccc(F)cc3)CC2)cc1
InChIInChI=1S/C23H27FN2O3S/c1-23(2,3)19-7-11-21(12-8-19)30(28,29)26-16-14-25(15-17-26)22(27)13-6-18-4-9-20(24)10-5-18/h4-13H,14-17H2,1-3H3/b13-6+
InChIKeyMCDDCVIZHVUJPB-AWNIVKPZSA-N
MW430.55 g/mol
LogP3.67
Rot. Bonds4

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

(E)-1-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-3-(4-fluorophenyl)prop-2-en-1-one (PubChem CID 71295891) has the molecular formula C23H27FN2O3S and a molecular weight of 430.55 g/mol. Its IUPAC name is (E)-1-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-3-(4-fluorophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-3-(4-fluorophenyl)prop-2-en-1-one
PubChem CID71295891
Molecular FormulaC23H27FN2O3S
Molecular Weight430.55 g/mol
Exact Mass430.17
IUPAC Name(E)-1-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-3-(4-fluorophenyl)prop-2-en-1-one
SMILESCC(C)(C)c1ccc(S(=O)(=O)N2CCN(C(=O)/C=C/c3ccc(F)cc3)CC2)cc1
InChIInChI=1S/C23H27FN2O3S/c1-23(2,3)19-7-11-21(12-8-19)30(28,29)26-16-14-25(15-17-26)22(27)13-6-18-4-9-20(24)10-5-18/h4-13H,14-17H2,1-3H3/b13-6+
InChIKeyMCDDCVIZHVUJPB-AWNIVKPZSA-N
XLogP3.67
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.55
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-3-(4-fluorophenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-3-(4-fluorophenyl)prop-2-en-1-one (CID 71295891) is (E)-1-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-3-(4-fluorophenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-3-(4-fluorophenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-3-(4-fluorophenyl)prop-2-en-1-one is CC(C)(C)c1ccc(S(=O)(=O)N2CCN(C(=O)/C=C/c3ccc(F)cc3)CC2)cc1.
What is the InChIKey of (E)-1-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-3-(4-fluorophenyl)prop-2-en-1-one?
The InChIKey is MCDDCVIZHVUJPB-AWNIVKPZSA-N. The full InChI is InChI=1S/C23H27FN2O3S/c1-23(2,3)19-7-11-21(12-8-19)30(28,29)26-16-14-25(15-17-26)22(27)13-6-18-4-9-20(24)10-5-18/h4-13H,14-17H2,1-3H3/b13-6+.
What are the key properties of (E)-1-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-3-(4-fluorophenyl)prop-2-en-1-one?
(E)-1-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-3-(4-fluorophenyl)prop-2-en-1-one has a molecular weight of 430.55 g/mol, XLogP of 3.67, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-3-(4-fluorophenyl)prop-2-en-1-one is sourced from PubChem (CID 71295891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).