(E)-3-(4-fluorophenyl)-1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)prop-2-en-1-one

C23H21FN2O3S — CID 2673966

IUPAC(E)-3-(4-fluorophenyl)-1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(F)cc1)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1
InChIInChI=1S/C23H21FN2O3S/c24-21-9-5-18(6-10-21)7-12-23(27)25-13-15-26(16-14-25)30(28,29)22-11-8-19-3-1-2-4-20(19)17-22/h1-12,17H,13-16H2/b12-7+
InChIKeyNZZOLBWQWKUQME-KPKJPENVSA-N
MW424.50 g/mol
LogP3.53
Rot. Bonds4

About (E)-3-(4-fluorophenyl)-1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)prop-2-en-1-one

(E)-3-(4-fluorophenyl)-1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)prop-2-en-1-one (PubChem CID 2673966) has the molecular formula C23H21FN2O3S and a molecular weight of 424.50 g/mol. Its IUPAC name is (E)-3-(4-fluorophenyl)-1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(4-fluorophenyl)-1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)prop-2-en-1-one
PubChem CID2673966
Molecular FormulaC23H21FN2O3S
Molecular Weight424.50 g/mol
Exact Mass424.13
IUPAC Name(E)-3-(4-fluorophenyl)-1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(F)cc1)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1
InChIInChI=1S/C23H21FN2O3S/c24-21-9-5-18(6-10-21)7-12-23(27)25-13-15-26(16-14-25)30(28,29)22-11-8-19-3-1-2-4-20(19)17-22/h1-12,17H,13-16H2/b12-7+
InChIKeyNZZOLBWQWKUQME-KPKJPENVSA-N
XLogP3.53
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.50
LogP ≤ 53.53
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)-3-(4-fluorophenyl)-1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)prop-2-en-1-one?
The IUPAC name of (E)-3-(4-fluorophenyl)-1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)prop-2-en-1-one (CID 2673966) is (E)-3-(4-fluorophenyl)-1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(4-fluorophenyl)-1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(4-fluorophenyl)-1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)prop-2-en-1-one is O=C(/C=C/c1ccc(F)cc1)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1.
What is the InChIKey of (E)-3-(4-fluorophenyl)-1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)prop-2-en-1-one?
The InChIKey is NZZOLBWQWKUQME-KPKJPENVSA-N. The full InChI is InChI=1S/C23H21FN2O3S/c24-21-9-5-18(6-10-21)7-12-23(27)25-13-15-26(16-14-25)30(28,29)22-11-8-19-3-1-2-4-20(19)17-22/h1-12,17H,13-16H2/b12-7+.
What are the key properties of (E)-3-(4-fluorophenyl)-1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)prop-2-en-1-one?
(E)-3-(4-fluorophenyl)-1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)prop-2-en-1-one has a molecular weight of 424.50 g/mol, XLogP of 3.53, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-fluorophenyl)-1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)prop-2-en-1-one is sourced from PubChem (CID 2673966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).