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

C18H19FN2O3S2 — CID 9496569

IUPAC(E)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-3-(3-methylthiophen-2-yl)prop-2-en-1-one
SMILESCc1ccsc1/C=C/C(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C18H19FN2O3S2/c1-14-8-13-25-17(14)6-7-18(22)20-9-11-21(12-10-20)26(23,24)16-4-2-15(19)3-5-16/h2-8,13H,9-12H2,1H3/b7-6+
InChIKeyRTNOEBXOYBCZTL-VOTSOKGWSA-N
MW394.49 g/mol
LogP2.74
Rot. Bonds4

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

(E)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-3-(3-methylthiophen-2-yl)prop-2-en-1-one (PubChem CID 9496569) has the molecular formula C18H19FN2O3S2 and a molecular weight of 394.49 g/mol. Its IUPAC name is (E)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-3-(3-methylthiophen-2-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-3-(3-methylthiophen-2-yl)prop-2-en-1-one
PubChem CID9496569
Molecular FormulaC18H19FN2O3S2
Molecular Weight394.49 g/mol
Exact Mass394.08
IUPAC Name(E)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-3-(3-methylthiophen-2-yl)prop-2-en-1-one
SMILESCc1ccsc1/C=C/C(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C18H19FN2O3S2/c1-14-8-13-25-17(14)6-7-18(22)20-9-11-21(12-10-20)26(23,24)16-4-2-15(19)3-5-16/h2-8,13H,9-12H2,1H3/b7-6+
InChIKeyRTNOEBXOYBCZTL-VOTSOKGWSA-N
XLogP2.74
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.49
LogP ≤ 52.74
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

(E)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-3-(3-methylthiophen-2-yl)prop-2-en-1-one
CID 9495877
(E)-4-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-4-oxobut-2-enoic acid
CID 17378700
(E)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-3-(4-methylsulfanylphenyl)prop-2-en-1-one
CID 8924675
(E)-1-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-3-(4-fluorophenyl)prop-2-en-1-one
CID 26867573
1-[(E)-3-(3-methylthiophen-2-yl)prop-2-enoyl]-1,4-diazepan-5-one
CID 55152085
(E)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-3-naphthalen-1-ylprop-2-en-1-one
CID 24616169
N-[1-[(E)-3-(3-methylthiophen-2-yl)prop-2-enoyl]piperidin-4-yl]methanesulfonamide
CID 33336572
(E)-1-(4-benzylpiperazin-1-yl)-3-(3-methylthiophen-2-yl)prop-2-en-1-one
CID 9338613
1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
CID 4805567
1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-3-(2-fluorophenyl)prop-2-en-1-one
CID 4503223
(E)-1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-en-1-one
CID 16594162
3-[1-[3-(3-methylthiophen-2-yl)prop-2-enoyl]piperidin-4-yl]propanoic acid
CID 76937508

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-3-(3-methylthiophen-2-yl)prop-2-en-1-one?
The IUPAC name of (E)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-3-(3-methylthiophen-2-yl)prop-2-en-1-one (CID 9496569) is (E)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-3-(3-methylthiophen-2-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-3-(3-methylthiophen-2-yl)prop-2-en-1-one?
The canonical SMILES for (E)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-3-(3-methylthiophen-2-yl)prop-2-en-1-one is Cc1ccsc1/C=C/C(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1.
What is the InChIKey of (E)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-3-(3-methylthiophen-2-yl)prop-2-en-1-one?
The InChIKey is RTNOEBXOYBCZTL-VOTSOKGWSA-N. The full InChI is InChI=1S/C18H19FN2O3S2/c1-14-8-13-25-17(14)6-7-18(22)20-9-11-21(12-10-20)26(23,24)16-4-2-15(19)3-5-16/h2-8,13H,9-12H2,1H3/b7-6+.
What are the key properties of (E)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-3-(3-methylthiophen-2-yl)prop-2-en-1-one?
(E)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-3-(3-methylthiophen-2-yl)prop-2-en-1-one has a molecular weight of 394.49 g/mol, XLogP of 2.74, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-3-(3-methylthiophen-2-yl)prop-2-en-1-one is sourced from PubChem (CID 9496569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).