(E)-N-[4-[(1-benzylpiperidin-4-yl)sulfamoyl]phenyl]-3-(4-cyanophenyl)-N-methylprop-2-enamide;hydrochloride

C29H31ClN4O3S — CID 22918930

IUPAC(E)-N-[4-[(1-benzylpiperidin-4-yl)sulfamoyl]phenyl]-3-(4-cyanophenyl)-N-methylprop-2-enamide;hydrochloride
SMILESCN(C(=O)/C=C/c1ccc(C#N)cc1)c1ccc(S(=O)(=O)NC2CCN(Cc3ccccc3)CC2)cc1.Cl
InChIInChI=1S/C29H30N4O3S.ClH/c1-32(29(34)16-11-23-7-9-24(21-30)10-8-23)27-12-14-28(15-13-27)37(35,36)31-26-17-19-33(20-18-26)22-25-5-3-2-4-6-25;/h2-16,26,31H,17-20,22H2,1H3;1H/b16-11+;
InChIKeyXBZKOUNYTBTSDU-YFMOEUEHSA-N
MW551.11 g/mol
LogP4.60
Rot. Bonds8

About (E)-N-[4-[(1-benzylpiperidin-4-yl)sulfamoyl]phenyl]-3-(4-cyanophenyl)-N-methylprop-2-enamide;hydrochloride

(E)-N-[4-[(1-benzylpiperidin-4-yl)sulfamoyl]phenyl]-3-(4-cyanophenyl)-N-methylprop-2-enamide;hydrochloride (PubChem CID 22918930) has the molecular formula C29H31ClN4O3S and a molecular weight of 551.11 g/mol. Its IUPAC name is (E)-N-[4-[(1-benzylpiperidin-4-yl)sulfamoyl]phenyl]-3-(4-cyanophenyl)-N-methylprop-2-enamide;hydrochloride.

Molecular Properties

Compound Name(E)-N-[4-[(1-benzylpiperidin-4-yl)sulfamoyl]phenyl]-3-(4-cyanophenyl)-N-methylprop-2-enamide;hydrochloride
PubChem CID22918930
Molecular FormulaC29H31ClN4O3S
Molecular Weight551.11 g/mol
Exact Mass550.18
IUPAC Name(E)-N-[4-[(1-benzylpiperidin-4-yl)sulfamoyl]phenyl]-3-(4-cyanophenyl)-N-methylprop-2-enamide;hydrochloride
SMILESCN(C(=O)/C=C/c1ccc(C#N)cc1)c1ccc(S(=O)(=O)NC2CCN(Cc3ccccc3)CC2)cc1.Cl
InChIInChI=1S/C29H30N4O3S.ClH/c1-32(29(34)16-11-23-7-9-24(21-30)10-8-23)27-12-14-28(15-13-27)37(35,36)31-26-17-19-33(20-18-26)22-25-5-3-2-4-6-25;/h2-16,26,31H,17-20,22H2,1H3;1H/b16-11+;
InChIKeyXBZKOUNYTBTSDU-YFMOEUEHSA-N
XLogP4.60
TPSA93.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.11
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (E)-N-[4-[(1-benzylpiperidin-4-yl)sulfamoyl]phenyl]-3-(4-cyanophenyl)-N-methylprop-2-enamide;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-methyl-3-(4-methylsulfonylphenyl)-N-[4-[[1-(2-pyridin-3-ylethyl)piperidin-4-yl]sulfamoyl]phenyl]prop-2-enamide;hydrochloride
CID 67690605
4-acetyl-N-(1-benzylpiperidin-4-yl)benzenesulfonamide;hydrochloride
CID 42913092
N-[[4-[(1-benzylpiperidin-4-yl)sulfamoyl]phenyl]methyl]acetamide;hydrochloride
CID 42913093
N-[4-(cyclohexylsulfamoyl)phenyl]-N-methyl-3-(4-nitrophenyl)prop-2-enamide
CID 54338538
(E)-N-[4-(cycloheptylsulfamoyl)phenyl]-N-methyl-3-(4-nitrophenyl)prop-2-enamide
CID 15049733
N-(1-benzylpiperidin-4-yl)-4-nitrobenzenesulfonamide;hydrochloride
CID 46823353
(E)-N-[4-(cycloheptylsulfamoyl)phenyl]-N-methyl-4-phenylbut-2-enamide
CID 19603988
(E)-3-[4-(cyclopropylsulfamoyl)phenyl]-N-[[4-(dimethylamino)phenyl]methyl]-N-methylprop-2-enamide
CID 39288139
1-benzyl-4-(dimethylsulfamoylamino)piperidine
CID 11044707
(E)-N-benzyl-N-butan-2-yl-3-[4-(cyclopropylsulfamoyl)phenyl]prop-2-enamide
CID 55687745
N-[2-(1-benzylpiperidin-4-yl)ethyl]-N-methyl-3-phenylprop-2-enamide
CID 56983782
N-[4-(cycloheptylsulfamoyl)phenyl]-N-methyl-3-pyridin-2-ylprop-2-enamide
CID 67812240

Frequently Asked Questions

What is the IUPAC name of (E)-N-[4-[(1-benzylpiperidin-4-yl)sulfamoyl]phenyl]-3-(4-cyanophenyl)-N-methylprop-2-enamide;hydrochloride?
The IUPAC name of (E)-N-[4-[(1-benzylpiperidin-4-yl)sulfamoyl]phenyl]-3-(4-cyanophenyl)-N-methylprop-2-enamide;hydrochloride (CID 22918930) is (E)-N-[4-[(1-benzylpiperidin-4-yl)sulfamoyl]phenyl]-3-(4-cyanophenyl)-N-methylprop-2-enamide;hydrochloride.
What is the SMILES notation for (E)-N-[4-[(1-benzylpiperidin-4-yl)sulfamoyl]phenyl]-3-(4-cyanophenyl)-N-methylprop-2-enamide;hydrochloride?
The canonical SMILES for (E)-N-[4-[(1-benzylpiperidin-4-yl)sulfamoyl]phenyl]-3-(4-cyanophenyl)-N-methylprop-2-enamide;hydrochloride is CN(C(=O)/C=C/c1ccc(C#N)cc1)c1ccc(S(=O)(=O)NC2CCN(Cc3ccccc3)CC2)cc1.Cl.
What is the InChIKey of (E)-N-[4-[(1-benzylpiperidin-4-yl)sulfamoyl]phenyl]-3-(4-cyanophenyl)-N-methylprop-2-enamide;hydrochloride?
The InChIKey is XBZKOUNYTBTSDU-YFMOEUEHSA-N. The full InChI is InChI=1S/C29H30N4O3S.ClH/c1-32(29(34)16-11-23-7-9-24(21-30)10-8-23)27-12-14-28(15-13-27)37(35,36)31-26-17-19-33(20-18-26)22-25-5-3-2-4-6-25;/h2-16,26,31H,17-20,22H2,1H3;1H/b16-11+;.
What are the key properties of (E)-N-[4-[(1-benzylpiperidin-4-yl)sulfamoyl]phenyl]-3-(4-cyanophenyl)-N-methylprop-2-enamide;hydrochloride?
(E)-N-[4-[(1-benzylpiperidin-4-yl)sulfamoyl]phenyl]-3-(4-cyanophenyl)-N-methylprop-2-enamide;hydrochloride has a molecular weight of 551.11 g/mol, XLogP of 4.60, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[4-[(1-benzylpiperidin-4-yl)sulfamoyl]phenyl]-3-(4-cyanophenyl)-N-methylprop-2-enamide;hydrochloride is sourced from PubChem (CID 22918930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).