(E)-3-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)-1-(4-methylpiperazin-1-yl)prop-2-en-1-one

C20H29N3O4S — CID 1191208

IUPAC(E)-3-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)-1-(4-methylpiperazin-1-yl)prop-2-en-1-one
SMILESCOc1ccc(/C=C/C(=O)N2CCN(C)CC2)cc1S(=O)(=O)N1CCCCC1
InChIInChI=1S/C20H29N3O4S/c1-21-12-14-22(15-13-21)20(24)9-7-17-6-8-18(27-2)19(16-17)28(25,26)23-10-4-3-5-11-23/h6-9,16H,3-5,10-15H2,1-2H3/b9-7+
InChIKeyOLHYXDCAOPBMJY-VQHVLOKHSA-N
MW407.54 g/mol
LogP1.66
Rot. Bonds5

About (E)-3-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)-1-(4-methylpiperazin-1-yl)prop-2-en-1-one

(E)-3-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)-1-(4-methylpiperazin-1-yl)prop-2-en-1-one (PubChem CID 1191208) has the molecular formula C20H29N3O4S and a molecular weight of 407.54 g/mol. Its IUPAC name is (E)-3-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)-1-(4-methylpiperazin-1-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)-1-(4-methylpiperazin-1-yl)prop-2-en-1-one
PubChem CID1191208
Molecular FormulaC20H29N3O4S
Molecular Weight407.54 g/mol
Exact Mass407.19
IUPAC Name(E)-3-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)-1-(4-methylpiperazin-1-yl)prop-2-en-1-one
SMILESCOc1ccc(/C=C/C(=O)N2CCN(C)CC2)cc1S(=O)(=O)N1CCCCC1
InChIInChI=1S/C20H29N3O4S/c1-21-12-14-22(15-13-21)20(24)9-7-17-6-8-18(27-2)19(16-17)28(25,26)23-10-4-3-5-11-23/h6-9,16H,3-5,10-15H2,1-2H3/b9-7+
InChIKeyOLHYXDCAOPBMJY-VQHVLOKHSA-N
XLogP1.66
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.54
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[3-(4-benzylpiperidin-1-yl)sulfonyl-4-methoxyphenyl]prop-2-enoic acid
CID 1322187
1,4-Bis[(2-methoxy-5-methylphenyl)sulfonyl]-2-methylpiperazine
CID 2897110
MicroRNA modulator-1
CID 5967303
1-(2-Methoxy-5-methyl-benzenesulfonyl)-4-methyl-piperidine
CID 646254
1-Benzyl-4-(2-methoxy-5-methyl-benzenesulfonyl)-piperazine
CID 654169
1-[2-[(2-Methoxy-5-methylphenyl)sulfonyl-methylamino]acetyl]piperidine-4-carboxamide
CID 1095809
2-Methoxy-5,N-dimethyl-N-[2-(4-methyl-piperazin-1-yl)-2-oxo-ethyl]-benzenesulfonamide
CID 1095811
1-[(2-methoxy-5-methylphenyl)sulfonyl]-N-(2-phenylethyl)-4-piperidinecarboxamide
CID 1263562
N~1~-cyclopentyl-N~2~-[(2-methoxy-5-methylphenyl)sulfonyl]-N~2~-methylglycinamide
CID 2221982
N-cyclohexyl-2-[(2-methoxy-5-methylphenyl)sulfonyl-methylamino]acetamide
CID 2237015
N~2~-benzyl-N~2~-[(2-methoxy-5-methylphenyl)sulfonyl]glycinamide
CID 2302041
ethyl 1-{N-[(2-methoxy-5-methylphenyl)sulfonyl]-N-methylglycyl}-4-piperidinecarboxylate
CID 2971665

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)-1-(4-methylpiperazin-1-yl)prop-2-en-1-one?
The IUPAC name of (E)-3-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)-1-(4-methylpiperazin-1-yl)prop-2-en-1-one (CID 1191208) is (E)-3-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)-1-(4-methylpiperazin-1-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)-1-(4-methylpiperazin-1-yl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)-1-(4-methylpiperazin-1-yl)prop-2-en-1-one is COc1ccc(/C=C/C(=O)N2CCN(C)CC2)cc1S(=O)(=O)N1CCCCC1.
What is the InChIKey of (E)-3-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)-1-(4-methylpiperazin-1-yl)prop-2-en-1-one?
The InChIKey is OLHYXDCAOPBMJY-VQHVLOKHSA-N. The full InChI is InChI=1S/C20H29N3O4S/c1-21-12-14-22(15-13-21)20(24)9-7-17-6-8-18(27-2)19(16-17)28(25,26)23-10-4-3-5-11-23/h6-9,16H,3-5,10-15H2,1-2H3/b9-7+.
What are the key properties of (E)-3-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)-1-(4-methylpiperazin-1-yl)prop-2-en-1-one?
(E)-3-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)-1-(4-methylpiperazin-1-yl)prop-2-en-1-one has a molecular weight of 407.54 g/mol, XLogP of 1.66, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)-1-(4-methylpiperazin-1-yl)prop-2-en-1-one is sourced from PubChem (CID 1191208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).