(E)-1-[4-(benzenesulfonyl)piperazin-1-yl]-3-[4-(difluoromethoxy)phenyl]prop-2-en-1-one

C20H20F2N2O4S — CID 2654587

IUPAC(E)-1-[4-(benzenesulfonyl)piperazin-1-yl]-3-[4-(difluoromethoxy)phenyl]prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(OC(F)F)cc1)N1CCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C20H20F2N2O4S/c21-20(22)28-17-9-6-16(7-10-17)8-11-19(25)23-12-14-24(15-13-23)29(26,27)18-4-2-1-3-5-18/h1-11,20H,12-15H2/b11-8+
InChIKeyLCBLTIIDLSSMQH-DHZHZOJOSA-N
MW422.45 g/mol
LogP2.83
Rot. Bonds6

About (E)-1-[4-(benzenesulfonyl)piperazin-1-yl]-3-[4-(difluoromethoxy)phenyl]prop-2-en-1-one

(E)-1-[4-(benzenesulfonyl)piperazin-1-yl]-3-[4-(difluoromethoxy)phenyl]prop-2-en-1-one (PubChem CID 2654587) has the molecular formula C20H20F2N2O4S and a molecular weight of 422.45 g/mol. Its IUPAC name is (E)-1-[4-(benzenesulfonyl)piperazin-1-yl]-3-[4-(difluoromethoxy)phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-(benzenesulfonyl)piperazin-1-yl]-3-[4-(difluoromethoxy)phenyl]prop-2-en-1-one
PubChem CID2654587
Molecular FormulaC20H20F2N2O4S
Molecular Weight422.45 g/mol
Exact Mass422.11
IUPAC Name(E)-1-[4-(benzenesulfonyl)piperazin-1-yl]-3-[4-(difluoromethoxy)phenyl]prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(OC(F)F)cc1)N1CCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C20H20F2N2O4S/c21-20(22)28-17-9-6-16(7-10-17)8-11-19(25)23-12-14-24(15-13-23)29(26,27)18-4-2-1-3-5-18/h1-11,20H,12-15H2/b11-8+
InChIKeyLCBLTIIDLSSMQH-DHZHZOJOSA-N
XLogP2.83
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.45
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(benzenesulfonyl)piperazin-1-yl]-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 4045785
1-[4-(benzenesulfonyl)piperazin-1-yl]-3-(3-methoxyphenyl)prop-2-en-1-one
CID 3302786
(Z)-3-[4-(difluoromethoxy)phenyl]-1-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]prop-2-en-1-one
CID 17021651
(E)-1-[4-(benzenesulfonyl)piperazin-1-yl]-3-(1,3-benzodioxol-5-yl)prop-2-en-1-one
CID 8991238
(E)-1-[4-(benzenesulfonyl)piperazin-1-yl]-3-(1-phenylpyrazol-4-yl)prop-2-en-1-one
CID 26832002
(E)-1-[4-(benzenesulfonyl)piperazin-1-yl]-3-(2-chlorophenyl)prop-2-en-1-one
CID 26202249
(E)-3-(4-ethoxyphenyl)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one
CID 9495874
(E)-1-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-3-(4-fluorophenyl)prop-2-en-1-one
CID 26867573
(E)-3-(3-chloro-4-methylphenyl)-1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one
CID 26203908
(E)-1-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-3-phenylprop-2-en-1-one
CID 7958565
(E)-3-[4-(difluoromethoxy)phenyl]-1-[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]prop-2-en-1-one
CID 46399770
(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]prop-2-en-1-one
CID 26470016

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-(benzenesulfonyl)piperazin-1-yl]-3-[4-(difluoromethoxy)phenyl]prop-2-en-1-one?
The IUPAC name of (E)-1-[4-(benzenesulfonyl)piperazin-1-yl]-3-[4-(difluoromethoxy)phenyl]prop-2-en-1-one (CID 2654587) is (E)-1-[4-(benzenesulfonyl)piperazin-1-yl]-3-[4-(difluoromethoxy)phenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-1-[4-(benzenesulfonyl)piperazin-1-yl]-3-[4-(difluoromethoxy)phenyl]prop-2-en-1-one?
The canonical SMILES for (E)-1-[4-(benzenesulfonyl)piperazin-1-yl]-3-[4-(difluoromethoxy)phenyl]prop-2-en-1-one is O=C(/C=C/c1ccc(OC(F)F)cc1)N1CCN(S(=O)(=O)c2ccccc2)CC1.
What is the InChIKey of (E)-1-[4-(benzenesulfonyl)piperazin-1-yl]-3-[4-(difluoromethoxy)phenyl]prop-2-en-1-one?
The InChIKey is LCBLTIIDLSSMQH-DHZHZOJOSA-N. The full InChI is InChI=1S/C20H20F2N2O4S/c21-20(22)28-17-9-6-16(7-10-17)8-11-19(25)23-12-14-24(15-13-23)29(26,27)18-4-2-1-3-5-18/h1-11,20H,12-15H2/b11-8+.
What are the key properties of (E)-1-[4-(benzenesulfonyl)piperazin-1-yl]-3-[4-(difluoromethoxy)phenyl]prop-2-en-1-one?
(E)-1-[4-(benzenesulfonyl)piperazin-1-yl]-3-[4-(difluoromethoxy)phenyl]prop-2-en-1-one has a molecular weight of 422.45 g/mol, XLogP of 2.83, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-(benzenesulfonyl)piperazin-1-yl]-3-[4-(difluoromethoxy)phenyl]prop-2-en-1-one is sourced from PubChem (CID 2654587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).