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

C19H22N2O3S2 — CID 9495877

IUPAC(E)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-3-(3-methylthiophen-2-yl)prop-2-en-1-one
SMILESCc1ccc(S(=O)(=O)N2CCN(C(=O)/C=C/c3sccc3C)CC2)cc1
InChIInChI=1S/C19H22N2O3S2/c1-15-3-5-17(6-4-15)26(23,24)21-12-10-20(11-13-21)19(22)8-7-18-16(2)9-14-25-18/h3-9,14H,10-13H2,1-2H3/b8-7+
InChIKeyDQZYKTGNIKQHMD-BQYQJAHWSA-N
MW390.53 g/mol
LogP2.91
Rot. Bonds4

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

(E)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-3-(3-methylthiophen-2-yl)prop-2-en-1-one (PubChem CID 9495877) has the molecular formula C19H22N2O3S2 and a molecular weight of 390.53 g/mol. Its IUPAC name is (E)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-3-(3-methylthiophen-2-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-3-(3-methylthiophen-2-yl)prop-2-en-1-one
PubChem CID9495877
Molecular FormulaC19H22N2O3S2
Molecular Weight390.53 g/mol
Exact Mass390.11
IUPAC Name(E)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-3-(3-methylthiophen-2-yl)prop-2-en-1-one
SMILESCc1ccc(S(=O)(=O)N2CCN(C(=O)/C=C/c3sccc3C)CC2)cc1
InChIInChI=1S/C19H22N2O3S2/c1-15-3-5-17(6-4-15)26(23,24)21-12-10-20(11-13-21)19(22)8-7-18-16(2)9-14-25-18/h3-9,14H,10-13H2,1-2H3/b8-7+
InChIKeyDQZYKTGNIKQHMD-BQYQJAHWSA-N
XLogP2.91
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.53
LogP ≤ 52.91
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-fluorophenyl)sulfonylpiperazin-1-yl]-3-(3-methylthiophen-2-yl)prop-2-en-1-one
CID 9496569
(E)-3-(furan-2-yl)-1-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]prop-2-en-1-one
CID 17485902
N-[1-[(E)-3-(3-methylthiophen-2-yl)prop-2-enoyl]piperidin-4-yl]methanesulfonamide
CID 33336572
(E)-3-(4-ethoxyphenyl)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one
CID 9495874
(E)-1-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-3-(4-methylphenyl)prop-2-en-1-one
CID 26869931
1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
CID 4805567
(E)-1-(4-benzylpiperazin-1-yl)-3-(3-methylthiophen-2-yl)prop-2-en-1-one
CID 9338613
(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
(E)-1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-3-(3-methylthiophen-2-yl)prop-2-en-1-one
CID 8641945
2-[methyl-[(3-methylthiophen-2-yl)methyl]amino]-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 9433997
[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-pyrrolidin-1-ylmethanone
CID 849899

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-3-(3-methylthiophen-2-yl)prop-2-en-1-one?
The IUPAC name of (E)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-3-(3-methylthiophen-2-yl)prop-2-en-1-one (CID 9495877) is (E)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-3-(3-methylthiophen-2-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-3-(3-methylthiophen-2-yl)prop-2-en-1-one?
The canonical SMILES for (E)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-3-(3-methylthiophen-2-yl)prop-2-en-1-one is Cc1ccc(S(=O)(=O)N2CCN(C(=O)/C=C/c3sccc3C)CC2)cc1.
What is the InChIKey of (E)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-3-(3-methylthiophen-2-yl)prop-2-en-1-one?
The InChIKey is DQZYKTGNIKQHMD-BQYQJAHWSA-N. The full InChI is InChI=1S/C19H22N2O3S2/c1-15-3-5-17(6-4-15)26(23,24)21-12-10-20(11-13-21)19(22)8-7-18-16(2)9-14-25-18/h3-9,14H,10-13H2,1-2H3/b8-7+.
What are the key properties of (E)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-3-(3-methylthiophen-2-yl)prop-2-en-1-one?
(E)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-3-(3-methylthiophen-2-yl)prop-2-en-1-one has a molecular weight of 390.53 g/mol, XLogP of 2.91, 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-methylphenyl)sulfonylpiperazin-1-yl]-3-(3-methylthiophen-2-yl)prop-2-en-1-one is sourced from PubChem (CID 9495877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).