(E)-3-[4-(ethylsulfamoyl)phenyl]-N-[[2-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]prop-2-enamide

C25H33N3O3S — CID 55714266

IUPAC(E)-3-[4-(ethylsulfamoyl)phenyl]-N-[[2-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]prop-2-enamide
SMILESCCNS(=O)(=O)c1ccc(/C=C/C(=O)NCc2ccccc2CN2CCCC(C)C2)cc1
InChIInChI=1S/C25H33N3O3S/c1-3-27-32(30,31)24-13-10-21(11-14-24)12-15-25(29)26-17-22-8-4-5-9-23(22)19-28-16-6-7-20(2)18-28/h4-5,8-15,20,27H,3,6-7,16-19H2,1-2H3,(H,26,29)/b15-12+
InChIKeyRUZDQZWQRZPPDN-NTCAYCPXSA-N
MW455.62 g/mol
LogP3.55
Rot. Bonds9

About (E)-3-[4-(ethylsulfamoyl)phenyl]-N-[[2-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]prop-2-enamide

(E)-3-[4-(ethylsulfamoyl)phenyl]-N-[[2-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]prop-2-enamide (PubChem CID 55714266) has the molecular formula C25H33N3O3S and a molecular weight of 455.62 g/mol. Its IUPAC name is (E)-3-[4-(ethylsulfamoyl)phenyl]-N-[[2-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[4-(ethylsulfamoyl)phenyl]-N-[[2-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]prop-2-enamide
PubChem CID55714266
Molecular FormulaC25H33N3O3S
Molecular Weight455.62 g/mol
Exact Mass455.22
IUPAC Name(E)-3-[4-(ethylsulfamoyl)phenyl]-N-[[2-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]prop-2-enamide
SMILESCCNS(=O)(=O)c1ccc(/C=C/C(=O)NCc2ccccc2CN2CCCC(C)C2)cc1
InChIInChI=1S/C25H33N3O3S/c1-3-27-32(30,31)24-13-10-21(11-14-24)12-15-25(29)26-17-22-8-4-5-9-23(22)19-28-16-6-7-20(2)18-28/h4-5,8-15,20,27H,3,6-7,16-19H2,1-2H3,(H,26,29)/b15-12+
InChIKeyRUZDQZWQRZPPDN-NTCAYCPXSA-N
XLogP3.55
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.62
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[4-(cyanomethoxy)phenyl]-N-[[2-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]prop-2-enamide
CID 55713862
N-[[2-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-4-(prop-2-ynylsulfamoyl)benzamide
CID 55713803
N-[[2-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]ethanamine
CID 62438160
2-ethylsulfonyl-N-[[2-[[(3R)-3-methylpiperidin-1-yl]methyl]phenyl]methyl]benzamide
CID 52610752
(E)-N-[2-[[2-[(4-methylpiperidin-1-yl)methyl]phenyl]methylamino]-2-oxoethyl]-3-phenylprop-2-enamide
CID 55710492
(E)-3-(4-methoxyphenyl)-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]prop-2-enamide
CID 38740120
1-amino-N-[[2-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]cyclohexane-1-carboxamide
CID 119845563
N-[[2-[[(3S)-3-methylpiperidin-1-yl]methyl]phenyl]methyl]-4-(methylsulfonylmethyl)benzamide
CID 51947396
4-N-[[2-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]benzene-1,4-dicarboxamide
CID 60556119
4-amino-N-[[2-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]pentanamide
CID 120564544
N-[2-[[(E)-3-[4-(ethylsulfamoyl)phenyl]prop-2-enoyl]amino]ethyl]benzamide
CID 38826839
4-amino-N-[[2-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]pentanamide;dihydrochloride
CID 120564543

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(ethylsulfamoyl)phenyl]-N-[[2-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]prop-2-enamide?
The IUPAC name of (E)-3-[4-(ethylsulfamoyl)phenyl]-N-[[2-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]prop-2-enamide (CID 55714266) is (E)-3-[4-(ethylsulfamoyl)phenyl]-N-[[2-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]prop-2-enamide.
What is the SMILES notation for (E)-3-[4-(ethylsulfamoyl)phenyl]-N-[[2-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]prop-2-enamide?
The canonical SMILES for (E)-3-[4-(ethylsulfamoyl)phenyl]-N-[[2-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]prop-2-enamide is CCNS(=O)(=O)c1ccc(/C=C/C(=O)NCc2ccccc2CN2CCCC(C)C2)cc1.
What is the InChIKey of (E)-3-[4-(ethylsulfamoyl)phenyl]-N-[[2-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]prop-2-enamide?
The InChIKey is RUZDQZWQRZPPDN-NTCAYCPXSA-N. The full InChI is InChI=1S/C25H33N3O3S/c1-3-27-32(30,31)24-13-10-21(11-14-24)12-15-25(29)26-17-22-8-4-5-9-23(22)19-28-16-6-7-20(2)18-28/h4-5,8-15,20,27H,3,6-7,16-19H2,1-2H3,(H,26,29)/b15-12+.
What are the key properties of (E)-3-[4-(ethylsulfamoyl)phenyl]-N-[[2-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]prop-2-enamide?
(E)-3-[4-(ethylsulfamoyl)phenyl]-N-[[2-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]prop-2-enamide has a molecular weight of 455.62 g/mol, XLogP of 3.55, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(ethylsulfamoyl)phenyl]-N-[[2-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]prop-2-enamide is sourced from PubChem (CID 55714266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).