1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-3-(4-fluorophenyl)prop-2-en-1-one

C19H18ClFN2O3S — CID 3949231

IUPAC1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-3-(4-fluorophenyl)prop-2-en-1-one
SMILESO=C(C=Cc1ccc(F)cc1)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C19H18ClFN2O3S/c20-16-4-8-18(9-5-16)27(25,26)23-13-11-22(12-14-23)19(24)10-3-15-1-6-17(21)7-2-15/h1-10H,11-14H2
InChIKeyYRTKWVPZJOFMCR-UHFFFAOYSA-N
MW408.88 g/mol
LogP3.03
Rot. Bonds4

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

1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-3-(4-fluorophenyl)prop-2-en-1-one (PubChem CID 3949231) has the molecular formula C19H18ClFN2O3S and a molecular weight of 408.88 g/mol. Its IUPAC name is 1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-3-(4-fluorophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-3-(4-fluorophenyl)prop-2-en-1-one
PubChem CID3949231
Molecular FormulaC19H18ClFN2O3S
Molecular Weight408.88 g/mol
Exact Mass408.07
IUPAC Name1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-3-(4-fluorophenyl)prop-2-en-1-one
SMILESO=C(C=Cc1ccc(F)cc1)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C19H18ClFN2O3S/c20-16-4-8-18(9-5-16)27(25,26)23-13-11-22(12-14-23)19(24)10-3-15-1-6-17(21)7-2-15/h1-10H,11-14H2
InChIKeyYRTKWVPZJOFMCR-UHFFFAOYSA-N
XLogP3.03
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.88
LogP ≤ 53.03
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 1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-3-(4-fluorophenyl)prop-2-en-1-one?
The IUPAC name of 1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-3-(4-fluorophenyl)prop-2-en-1-one (CID 3949231) is 1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-3-(4-fluorophenyl)prop-2-en-1-one.
What is the SMILES notation for 1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-3-(4-fluorophenyl)prop-2-en-1-one?
The canonical SMILES for 1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-3-(4-fluorophenyl)prop-2-en-1-one is O=C(C=Cc1ccc(F)cc1)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1.
What is the InChIKey of 1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-3-(4-fluorophenyl)prop-2-en-1-one?
The InChIKey is YRTKWVPZJOFMCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClFN2O3S/c20-16-4-8-18(9-5-16)27(25,26)23-13-11-22(12-14-23)19(24)10-3-15-1-6-17(21)7-2-15/h1-10H,11-14H2.
What are the key properties of 1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-3-(4-fluorophenyl)prop-2-en-1-one?
1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-3-(4-fluorophenyl)prop-2-en-1-one has a molecular weight of 408.88 g/mol, XLogP of 3.03, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-3-(4-fluorophenyl)prop-2-en-1-one is sourced from PubChem (CID 3949231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).