(E)-2-cyano-N-[[4-(2-methoxyethylsulfamoyl)phenyl]methyl]-3-phenylprop-2-enamide

C20H21N3O4S — CID 108759045

IUPAC(E)-2-cyano-N-[[4-(2-methoxyethylsulfamoyl)phenyl]methyl]-3-phenylprop-2-enamide
SMILESCOCCNS(=O)(=O)c1ccc(CNC(=O)/C(C#N)=C/c2ccccc2)cc1
InChIInChI=1S/C20H21N3O4S/c1-27-12-11-23-28(25,26)19-9-7-17(8-10-19)15-22-20(24)18(14-21)13-16-5-3-2-4-6-16/h2-10,13,23H,11-12,15H2,1H3,(H,22,24)/b18-13+
InChIKeyNEECPOVBKCXNAT-QGOAFFKASA-N
MW399.47 g/mol
LogP1.83
Rot. Bonds9

About (E)-2-cyano-N-[[4-(2-methoxyethylsulfamoyl)phenyl]methyl]-3-phenylprop-2-enamide

(E)-2-cyano-N-[[4-(2-methoxyethylsulfamoyl)phenyl]methyl]-3-phenylprop-2-enamide (PubChem CID 108759045) has the molecular formula C20H21N3O4S and a molecular weight of 399.47 g/mol. Its IUPAC name is (E)-2-cyano-N-[[4-(2-methoxyethylsulfamoyl)phenyl]methyl]-3-phenylprop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-N-[[4-(2-methoxyethylsulfamoyl)phenyl]methyl]-3-phenylprop-2-enamide
PubChem CID108759045
Molecular FormulaC20H21N3O4S
Molecular Weight399.47 g/mol
Exact Mass399.13
IUPAC Name(E)-2-cyano-N-[[4-(2-methoxyethylsulfamoyl)phenyl]methyl]-3-phenylprop-2-enamide
SMILESCOCCNS(=O)(=O)c1ccc(CNC(=O)/C(C#N)=C/c2ccccc2)cc1
InChIInChI=1S/C20H21N3O4S/c1-27-12-11-23-28(25,26)19-9-7-17(8-10-19)15-22-20(24)18(14-21)13-16-5-3-2-4-6-16/h2-10,13,23H,11-12,15H2,1H3,(H,22,24)/b18-13+
InChIKeyNEECPOVBKCXNAT-QGOAFFKASA-N
XLogP1.83
TPSA108.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-cyano-N-[(4-methylphenyl)methyl]-3-phenylprop-2-enamide
CID 3473703
methyl N-[[4-(2-methoxyethylsulfamoyl)phenyl]methyl]carbamate
CID 108735953
(E)-2-cyano-3-[3-[(E)-2-cyano-3-(2-methoxyethylamino)-3-oxoprop-1-enyl]phenyl]-N-(2-methoxyethyl)prop-2-enamide
CID 2423595
N-[[4-(2-methoxyethylsulfamoyl)phenyl]methyl]naphthalene-1-carboxamide
CID 108759091
3-amino-N-[[4-(2-methoxyethylsulfamoyl)phenyl]methyl]propanamide;hydrochloride
CID 119296315
(E)-N-benzyl-2-cyano-3-[5-[[(4-methylphenyl)sulfonylamino]methyl]furan-2-yl]prop-2-enamide
CID 1138734
N-[[4-(2-methoxyethylsulfamoyl)phenyl]methyl]-4-methylbenzamide
CID 108758979
N-[[4-(2-methoxyethylsulfamoyl)phenyl]methyl]thiophene-2-carboxamide
CID 108736019
(Z)-2-cyano-3-phenyl-N-propylprop-2-enamide
CID 177400804
(E)-3-(4-anilinophenyl)-N-benzyl-2-cyanoprop-2-enamide
CID 9045300
(E)-2-cyano-N-(2-methoxyethyl)-3-(4-methoxyphenyl)prop-2-enamide
CID 19174354
N-[[4-(2-methoxyethylsulfamoyl)phenyl]methyl]-4-(2-methylphenoxy)butanamide
CID 108759083

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-N-[[4-(2-methoxyethylsulfamoyl)phenyl]methyl]-3-phenylprop-2-enamide?
The IUPAC name of (E)-2-cyano-N-[[4-(2-methoxyethylsulfamoyl)phenyl]methyl]-3-phenylprop-2-enamide (CID 108759045) is (E)-2-cyano-N-[[4-(2-methoxyethylsulfamoyl)phenyl]methyl]-3-phenylprop-2-enamide.
What is the SMILES notation for (E)-2-cyano-N-[[4-(2-methoxyethylsulfamoyl)phenyl]methyl]-3-phenylprop-2-enamide?
The canonical SMILES for (E)-2-cyano-N-[[4-(2-methoxyethylsulfamoyl)phenyl]methyl]-3-phenylprop-2-enamide is COCCNS(=O)(=O)c1ccc(CNC(=O)/C(C#N)=C/c2ccccc2)cc1.
What is the InChIKey of (E)-2-cyano-N-[[4-(2-methoxyethylsulfamoyl)phenyl]methyl]-3-phenylprop-2-enamide?
The InChIKey is NEECPOVBKCXNAT-QGOAFFKASA-N. The full InChI is InChI=1S/C20H21N3O4S/c1-27-12-11-23-28(25,26)19-9-7-17(8-10-19)15-22-20(24)18(14-21)13-16-5-3-2-4-6-16/h2-10,13,23H,11-12,15H2,1H3,(H,22,24)/b18-13+.
What are the key properties of (E)-2-cyano-N-[[4-(2-methoxyethylsulfamoyl)phenyl]methyl]-3-phenylprop-2-enamide?
(E)-2-cyano-N-[[4-(2-methoxyethylsulfamoyl)phenyl]methyl]-3-phenylprop-2-enamide has a molecular weight of 399.47 g/mol, XLogP of 1.83, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-N-[[4-(2-methoxyethylsulfamoyl)phenyl]methyl]-3-phenylprop-2-enamide is sourced from PubChem (CID 108759045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).