N-[(E)-1-[4-(cyanomethoxy)phenyl]ethylideneamino]-2-(thiophen-2-ylsulfonylamino)benzamide

C21H18N4O4S2 — CID 172923750

IUPACN-[(E)-1-[4-(cyanomethoxy)phenyl]ethylideneamino]-2-(thiophen-2-ylsulfonylamino)benzamide
SMILESC/C(=N\NC(=O)c1ccccc1NS(=O)(=O)c1cccs1)c1ccc(OCC#N)cc1
InChIInChI=1S/C21H18N4O4S2/c1-15(16-8-10-17(11-9-16)29-13-12-22)23-24-21(26)18-5-2-3-6-19(18)25-31(27,28)20-7-4-14-30-20/h2-11,14,25H,13H2,1H3,(H,24,26)/b23-15+
InChIKeyIDRDTZZZCAPUAX-HZHRSRAPSA-N
MW454.53 g/mol
LogP3.61
Rot. Bonds8

About N-[(E)-1-[4-(cyanomethoxy)phenyl]ethylideneamino]-2-(thiophen-2-ylsulfonylamino)benzamide

N-[(E)-1-[4-(cyanomethoxy)phenyl]ethylideneamino]-2-(thiophen-2-ylsulfonylamino)benzamide (PubChem CID 172923750) has the molecular formula C21H18N4O4S2 and a molecular weight of 454.53 g/mol. Its IUPAC name is N-[(E)-1-[4-(cyanomethoxy)phenyl]ethylideneamino]-2-(thiophen-2-ylsulfonylamino)benzamide.

Molecular Properties

Compound NameN-[(E)-1-[4-(cyanomethoxy)phenyl]ethylideneamino]-2-(thiophen-2-ylsulfonylamino)benzamide
PubChem CID172923750
Molecular FormulaC21H18N4O4S2
Molecular Weight454.53 g/mol
Exact Mass454.08
IUPAC NameN-[(E)-1-[4-(cyanomethoxy)phenyl]ethylideneamino]-2-(thiophen-2-ylsulfonylamino)benzamide
SMILESC/C(=N\NC(=O)c1ccccc1NS(=O)(=O)c1cccs1)c1ccc(OCC#N)cc1
InChIInChI=1S/C21H18N4O4S2/c1-15(16-8-10-17(11-9-16)29-13-12-22)23-24-21(26)18-5-2-3-6-19(18)25-31(27,28)20-7-4-14-30-20/h2-11,14,25H,13H2,1H3,(H,24,26)/b23-15+
InChIKeyIDRDTZZZCAPUAX-HZHRSRAPSA-N
XLogP3.61
TPSA120.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.53
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[(E)-1-[4-(cyanomethoxy)phenyl]ethylideneamino]-2-(thiophen-2-ylsulfonylamino)benzamide 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-[(E)-1-[3-(cyanomethoxy)phenyl]ethylideneamino]-2-(thiophen-2-ylsulfonylamino)benzamide
CID 172923751
2-chloro-N-[(Z)-1-[4-(cyanomethoxy)phenyl]ethylideneamino]benzamide
CID 9016411
N-[(E)-1-[4-[2-(dimethylamino)-2-oxoethoxy]phenyl]ethylideneamino]-3-(thiophen-2-ylsulfonylamino)pyridine-4-carboxamide
CID 172923781
N-[(Z)-1-[4-(2-amino-2-oxoethoxy)phenyl]ethylideneamino]-4-(thiophen-2-ylsulfonylamino)benzamide
CID 6377891
N-[(Z)-[(3S)-3-methylpentan-2-ylidene]amino]-2-(thiophen-2-ylsulfonylamino)benzamide
CID 7392702
N-[(Z)-1-[4-(cyanomethoxy)phenyl]ethylideneamino]-4-fluorobenzamide
CID 9016760
N-[1-(1-benzofuran-2-yl)ethylideneamino]-2-(thiophen-2-ylsulfonylamino)benzamide
CID 4569049
N-[(E)-1-(3,5-dichloro-2-hydroxyphenyl)ethylideneamino]-2-(thiophen-2-ylsulfonylamino)benzamide
CID 135679012
N-[1-(4-tert-butylphenyl)ethylideneamino]-3-(thiophen-2-ylsulfonylamino)pyridine-4-carboxamide
CID 171140673
N-[(Z)-1-[4-(cyanomethoxy)phenyl]ethylideneamino]-4-methylbenzamide
CID 9175311
4-butoxy-N-[2-(thiophen-2-ylsulfonylamino)phenyl]benzamide
CID 30885606
N-[1-(5-fluoro-2-hydroxyphenyl)propylideneamino]-2-(thiophen-2-ylsulfonylamino)benzamide
CID 3451346

Frequently Asked Questions

What is the IUPAC name of N-[(E)-1-[4-(cyanomethoxy)phenyl]ethylideneamino]-2-(thiophen-2-ylsulfonylamino)benzamide?
The IUPAC name of N-[(E)-1-[4-(cyanomethoxy)phenyl]ethylideneamino]-2-(thiophen-2-ylsulfonylamino)benzamide (CID 172923750) is N-[(E)-1-[4-(cyanomethoxy)phenyl]ethylideneamino]-2-(thiophen-2-ylsulfonylamino)benzamide.
What is the SMILES notation for N-[(E)-1-[4-(cyanomethoxy)phenyl]ethylideneamino]-2-(thiophen-2-ylsulfonylamino)benzamide?
The canonical SMILES for N-[(E)-1-[4-(cyanomethoxy)phenyl]ethylideneamino]-2-(thiophen-2-ylsulfonylamino)benzamide is C/C(=N\NC(=O)c1ccccc1NS(=O)(=O)c1cccs1)c1ccc(OCC#N)cc1.
What is the InChIKey of N-[(E)-1-[4-(cyanomethoxy)phenyl]ethylideneamino]-2-(thiophen-2-ylsulfonylamino)benzamide?
The InChIKey is IDRDTZZZCAPUAX-HZHRSRAPSA-N. The full InChI is InChI=1S/C21H18N4O4S2/c1-15(16-8-10-17(11-9-16)29-13-12-22)23-24-21(26)18-5-2-3-6-19(18)25-31(27,28)20-7-4-14-30-20/h2-11,14,25H,13H2,1H3,(H,24,26)/b23-15+.
What are the key properties of N-[(E)-1-[4-(cyanomethoxy)phenyl]ethylideneamino]-2-(thiophen-2-ylsulfonylamino)benzamide?
N-[(E)-1-[4-(cyanomethoxy)phenyl]ethylideneamino]-2-(thiophen-2-ylsulfonylamino)benzamide has a molecular weight of 454.53 g/mol, XLogP of 3.61, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1-[4-(cyanomethoxy)phenyl]ethylideneamino]-2-(thiophen-2-ylsulfonylamino)benzamide is sourced from PubChem (CID 172923750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).