(E)-3-[4-(dimethylamino)phenyl]-1-(4-piperidin-1-ylsulfonylphenyl)prop-2-en-1-one

C22H26N2O3S — CID 7954637

IUPAC(E)-3-[4-(dimethylamino)phenyl]-1-(4-piperidin-1-ylsulfonylphenyl)prop-2-en-1-one
SMILESCN(C)c1ccc(/C=C/C(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1
InChIInChI=1S/C22H26N2O3S/c1-23(2)20-11-6-18(7-12-20)8-15-22(25)19-9-13-21(14-10-19)28(26,27)24-16-4-3-5-17-24/h6-15H,3-5,16-17H2,1-2H3/b15-8+
InChIKeyXYORPZBPJHUYQD-OVCLIPMQSA-N
MW398.53 g/mol
LogP3.82
Rot. Bonds6

About (E)-3-[4-(dimethylamino)phenyl]-1-(4-piperidin-1-ylsulfonylphenyl)prop-2-en-1-one

(E)-3-[4-(dimethylamino)phenyl]-1-(4-piperidin-1-ylsulfonylphenyl)prop-2-en-1-one (PubChem CID 7954637) has the molecular formula C22H26N2O3S and a molecular weight of 398.53 g/mol. Its IUPAC name is (E)-3-[4-(dimethylamino)phenyl]-1-(4-piperidin-1-ylsulfonylphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[4-(dimethylamino)phenyl]-1-(4-piperidin-1-ylsulfonylphenyl)prop-2-en-1-one
PubChem CID7954637
Molecular FormulaC22H26N2O3S
Molecular Weight398.53 g/mol
Exact Mass398.17
IUPAC Name(E)-3-[4-(dimethylamino)phenyl]-1-(4-piperidin-1-ylsulfonylphenyl)prop-2-en-1-one
SMILESCN(C)c1ccc(/C=C/C(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1
InChIInChI=1S/C22H26N2O3S/c1-23(2)20-11-6-18(7-12-20)8-15-22(25)19-9-13-21(14-10-19)28(26,27)24-16-4-3-5-17-24/h6-15H,3-5,16-17H2,1-2H3/b15-8+
InChIKeyXYORPZBPJHUYQD-OVCLIPMQSA-N
XLogP3.82
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.53
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-(4-bromophenyl)-1-(4-pyrrolidin-1-ylsulfonylphenyl)prop-2-en-1-one
CID 5107196
4-[3-[4-(azepan-1-ylsulfonyl)phenyl]-3-oxoprop-1-enyl]benzonitrile
CID 3930410
(E)-1-[4-(azepan-1-ylsulfonyl)phenyl]-3-[4-(dimethylamino)-3-nitrophenyl]prop-2-en-1-one
CID 6218913
(E)-3-[4-(azepan-1-ylsulfonyl)phenyl]-N'-methyl-N'-phenylprop-2-enehydrazide
CID 9479737
2-[4-[(E)-3-oxo-3-(4-pyrrolidin-1-ylsulfonylphenyl)prop-1-enyl]phenoxy]acetic acid
CID 6166005
(E)-3-(3-methoxyphenyl)-1-(4-piperidin-1-ylsulfonylphenyl)prop-2-en-1-one
CID 7528548
(E)-3-[4-(azepan-1-ylsulfonyl)phenyl]-N-cyclohexyl-N-methylprop-2-enamide
CID 55334511
1-(4-acetylphenyl)-3-[4-(dimethylamino)phenyl]prop-2-en-1-one
CID 54081222
(Z)-3-(4-hydroxyphenyl)-1-(4-morpholin-4-ylsulfonylphenyl)prop-2-en-1-one
CID 93045973
(E)-3-(3-ethoxy-4-hydroxyphenyl)-1-(4-pyrrolidin-1-ylsulfonylphenyl)prop-2-en-1-one
CID 6215435
(E)-1-[4-(dimethylamino)phenyl]-3-phenylprop-2-en-1-one
CID 5356057
1-(4-pyrrolidin-1-ylsulfonylphenyl)-3-thiophen-2-ylprop-2-en-1-one
CID 4242357

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(dimethylamino)phenyl]-1-(4-piperidin-1-ylsulfonylphenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-[4-(dimethylamino)phenyl]-1-(4-piperidin-1-ylsulfonylphenyl)prop-2-en-1-one (CID 7954637) is (E)-3-[4-(dimethylamino)phenyl]-1-(4-piperidin-1-ylsulfonylphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-[4-(dimethylamino)phenyl]-1-(4-piperidin-1-ylsulfonylphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-[4-(dimethylamino)phenyl]-1-(4-piperidin-1-ylsulfonylphenyl)prop-2-en-1-one is CN(C)c1ccc(/C=C/C(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1.
What is the InChIKey of (E)-3-[4-(dimethylamino)phenyl]-1-(4-piperidin-1-ylsulfonylphenyl)prop-2-en-1-one?
The InChIKey is XYORPZBPJHUYQD-OVCLIPMQSA-N. The full InChI is InChI=1S/C22H26N2O3S/c1-23(2)20-11-6-18(7-12-20)8-15-22(25)19-9-13-21(14-10-19)28(26,27)24-16-4-3-5-17-24/h6-15H,3-5,16-17H2,1-2H3/b15-8+.
What are the key properties of (E)-3-[4-(dimethylamino)phenyl]-1-(4-piperidin-1-ylsulfonylphenyl)prop-2-en-1-one?
(E)-3-[4-(dimethylamino)phenyl]-1-(4-piperidin-1-ylsulfonylphenyl)prop-2-en-1-one has a molecular weight of 398.53 g/mol, XLogP of 3.82, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(dimethylamino)phenyl]-1-(4-piperidin-1-ylsulfonylphenyl)prop-2-en-1-one is sourced from PubChem (CID 7954637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).