(E)-3-(3-methoxyphenyl)-1-(4-piperidin-1-ylsulfonylphenyl)prop-2-en-1-one

C21H23NO4S — CID 7528548

IUPAC(E)-3-(3-methoxyphenyl)-1-(4-piperidin-1-ylsulfonylphenyl)prop-2-en-1-one
SMILESCOc1cccc(/C=C/C(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)c1
InChIInChI=1S/C21H23NO4S/c1-26-19-7-5-6-17(16-19)8-13-21(23)18-9-11-20(12-10-18)27(24,25)22-14-3-2-4-15-22/h5-13,16H,2-4,14-15H2,1H3/b13-8+
InChIKeyMJBVTROWZMAGTE-MDWZMJQESA-N
MW385.49 g/mol
LogP3.77
Rot. Bonds6

About (E)-3-(3-methoxyphenyl)-1-(4-piperidin-1-ylsulfonylphenyl)prop-2-en-1-one

(E)-3-(3-methoxyphenyl)-1-(4-piperidin-1-ylsulfonylphenyl)prop-2-en-1-one (PubChem CID 7528548) has the molecular formula C21H23NO4S and a molecular weight of 385.49 g/mol. Its IUPAC name is (E)-3-(3-methoxyphenyl)-1-(4-piperidin-1-ylsulfonylphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(3-methoxyphenyl)-1-(4-piperidin-1-ylsulfonylphenyl)prop-2-en-1-one
PubChem CID7528548
Molecular FormulaC21H23NO4S
Molecular Weight385.49 g/mol
Exact Mass385.13
IUPAC Name(E)-3-(3-methoxyphenyl)-1-(4-piperidin-1-ylsulfonylphenyl)prop-2-en-1-one
SMILESCOc1cccc(/C=C/C(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)c1
InChIInChI=1S/C21H23NO4S/c1-26-19-7-5-6-17(16-19)8-13-21(23)18-9-11-20(12-10-18)27(24,25)22-14-3-2-4-15-22/h5-13,16H,2-4,14-15H2,1H3/b13-8+
InChIKeyMJBVTROWZMAGTE-MDWZMJQESA-N
XLogP3.77
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.49
LogP ≤ 53.77
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)-3-(3-methoxyphenyl)-N-(3-piperidin-1-ylsulfonylphenyl)prop-2-enamide
CID 7926226
(Z)-3-(3-methoxyphenyl)-1-(4-methoxyphenyl)prop-2-en-1-one
CID 92913082
(E)-3-[4-(azepan-1-ylsulfonyl)phenyl]-N-(3-methoxyphenyl)prop-2-enamide
CID 40627773
1-[4-(benzenesulfonyl)piperazin-1-yl]-3-(3-methoxyphenyl)prop-2-en-1-one
CID 3302786
(E)-3-(3-methoxyphenyl)-1-(6-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)prop-2-en-1-one
CID 26466074
(E)-3-[4-(dimethylamino)phenyl]-1-(4-piperidin-1-ylsulfonylphenyl)prop-2-en-1-one
CID 7954637
3-(4-bromophenyl)-1-(4-pyrrolidin-1-ylsulfonylphenyl)prop-2-en-1-one
CID 5107196
(E)-3-(3-methoxyphenyl)-1-(4-phenylphenyl)prop-2-en-1-one
CID 12632556
(Z)-1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-3-(3-methoxyphenyl)prop-2-en-1-one
CID 2674821
(E)-3-(3-ethoxy-4-hydroxyphenyl)-1-(4-pyrrolidin-1-ylsulfonylphenyl)prop-2-en-1-one
CID 6215435
3-(3-methoxyphenyl)-1-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]prop-2-en-1-one
CID 78773157
(E)-3-(3-methoxyphenyl)-N-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)prop-2-enamide
CID 75460082

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-methoxyphenyl)-1-(4-piperidin-1-ylsulfonylphenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-(3-methoxyphenyl)-1-(4-piperidin-1-ylsulfonylphenyl)prop-2-en-1-one (CID 7528548) is (E)-3-(3-methoxyphenyl)-1-(4-piperidin-1-ylsulfonylphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(3-methoxyphenyl)-1-(4-piperidin-1-ylsulfonylphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(3-methoxyphenyl)-1-(4-piperidin-1-ylsulfonylphenyl)prop-2-en-1-one is COc1cccc(/C=C/C(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)c1.
What is the InChIKey of (E)-3-(3-methoxyphenyl)-1-(4-piperidin-1-ylsulfonylphenyl)prop-2-en-1-one?
The InChIKey is MJBVTROWZMAGTE-MDWZMJQESA-N. The full InChI is InChI=1S/C21H23NO4S/c1-26-19-7-5-6-17(16-19)8-13-21(23)18-9-11-20(12-10-18)27(24,25)22-14-3-2-4-15-22/h5-13,16H,2-4,14-15H2,1H3/b13-8+.
What are the key properties of (E)-3-(3-methoxyphenyl)-1-(4-piperidin-1-ylsulfonylphenyl)prop-2-en-1-one?
(E)-3-(3-methoxyphenyl)-1-(4-piperidin-1-ylsulfonylphenyl)prop-2-en-1-one has a molecular weight of 385.49 g/mol, XLogP of 3.77, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-methoxyphenyl)-1-(4-piperidin-1-ylsulfonylphenyl)prop-2-en-1-one is sourced from PubChem (CID 7528548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).