N-[(E)-1-[3-(cyanomethoxy)phenyl]ethylideneamino]-2-(thiophen-2-ylsulfonylamino)benzamide

C21H18N4O4S2 — CID 172923751

IUPACN-[(E)-1-[3-(cyanomethoxy)phenyl]ethylideneamino]-2-(thiophen-2-ylsulfonylamino)benzamide
SMILESC/C(=N\NC(=O)c1ccccc1NS(=O)(=O)c1cccs1)c1cccc(OCC#N)c1
InChIInChI=1S/C21H18N4O4S2/c1-15(16-6-4-7-17(14-16)29-12-11-22)23-24-21(26)18-8-2-3-9-19(18)25-31(27,28)20-10-5-13-30-20/h2-10,13-14,25H,12H2,1H3,(H,24,26)/b23-15+
InChIKeyLZDFGYJABFQZNN-HZHRSRAPSA-N
MW454.53 g/mol
LogP3.61
Rot. Bonds8

About N-[(E)-1-[3-(cyanomethoxy)phenyl]ethylideneamino]-2-(thiophen-2-ylsulfonylamino)benzamide

N-[(E)-1-[3-(cyanomethoxy)phenyl]ethylideneamino]-2-(thiophen-2-ylsulfonylamino)benzamide (PubChem CID 172923751) has the molecular formula C21H18N4O4S2 and a molecular weight of 454.53 g/mol. Its IUPAC name is N-[(E)-1-[3-(cyanomethoxy)phenyl]ethylideneamino]-2-(thiophen-2-ylsulfonylamino)benzamide.

Molecular Properties

Compound NameN-[(E)-1-[3-(cyanomethoxy)phenyl]ethylideneamino]-2-(thiophen-2-ylsulfonylamino)benzamide
PubChem CID172923751
Molecular FormulaC21H18N4O4S2
Molecular Weight454.53 g/mol
Exact Mass454.08
IUPAC NameN-[(E)-1-[3-(cyanomethoxy)phenyl]ethylideneamino]-2-(thiophen-2-ylsulfonylamino)benzamide
SMILESC/C(=N\NC(=O)c1ccccc1NS(=O)(=O)c1cccs1)c1cccc(OCC#N)c1
InChIInChI=1S/C21H18N4O4S2/c1-15(16-6-4-7-17(14-16)29-12-11-22)23-24-21(26)18-8-2-3-9-19(18)25-31(27,28)20-10-5-13-30-20/h2-10,13-14,25H,12H2,1H3,(H,24,26)/b23-15+
InChIKeyLZDFGYJABFQZNN-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'}

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Related Compounds

N-[(E)-1-[4-(cyanomethoxy)phenyl]ethylideneamino]-2-(thiophen-2-ylsulfonylamino)benzamide
CID 172923750
N-[1-[3-(2-methoxyethylsulfamoyl)phenyl]ethylideneamino]-3-(thiophen-2-ylsulfonylamino)pyridine-4-carboxamide
CID 171140629
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-[(Z)-[(3S)-3-methylpentan-2-ylidene]amino]-2-(thiophen-2-ylsulfonylamino)benzamide
CID 7392702
N-[(E)-1-[3-(2-hydroxyethylsulfamoyl)phenyl]ethylideneamino]-3-(thiophen-2-ylsulfonylamino)pyridine-4-carboxamide
CID 172923739
N-[(E)-1-[4-[2-(dimethylamino)-2-oxoethoxy]phenyl]ethylideneamino]-3-(thiophen-2-ylsulfonylamino)pyridine-4-carboxamide
CID 172923781
N-[(E)-1-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]ethylideneamino]-4-(thiophen-2-ylsulfonylamino)pyridine-3-carboxamide
CID 172923743
N-[2-[[[3-(methoxymethyl)benzoyl]amino]carbamoyl]phenyl]thiophene-2-sulfonamide
CID 26248424
2-chloro-N-[(Z)-1-[4-(cyanomethoxy)phenyl]ethylideneamino]benzamide
CID 9016411
N-[1-(4-tert-butylphenyl)ethylideneamino]-3-(thiophen-2-ylsulfonylamino)pyridine-4-carboxamide
CID 171140673
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-[3-(cyanomethoxy)phenyl]ethylideneamino]-2-(thiophen-2-ylsulfonylamino)benzamide?
The IUPAC name of N-[(E)-1-[3-(cyanomethoxy)phenyl]ethylideneamino]-2-(thiophen-2-ylsulfonylamino)benzamide (CID 172923751) is N-[(E)-1-[3-(cyanomethoxy)phenyl]ethylideneamino]-2-(thiophen-2-ylsulfonylamino)benzamide.
What is the SMILES notation for N-[(E)-1-[3-(cyanomethoxy)phenyl]ethylideneamino]-2-(thiophen-2-ylsulfonylamino)benzamide?
The canonical SMILES for N-[(E)-1-[3-(cyanomethoxy)phenyl]ethylideneamino]-2-(thiophen-2-ylsulfonylamino)benzamide is C/C(=N\NC(=O)c1ccccc1NS(=O)(=O)c1cccs1)c1cccc(OCC#N)c1.
What is the InChIKey of N-[(E)-1-[3-(cyanomethoxy)phenyl]ethylideneamino]-2-(thiophen-2-ylsulfonylamino)benzamide?
The InChIKey is LZDFGYJABFQZNN-HZHRSRAPSA-N. The full InChI is InChI=1S/C21H18N4O4S2/c1-15(16-6-4-7-17(14-16)29-12-11-22)23-24-21(26)18-8-2-3-9-19(18)25-31(27,28)20-10-5-13-30-20/h2-10,13-14,25H,12H2,1H3,(H,24,26)/b23-15+.
What are the key properties of N-[(E)-1-[3-(cyanomethoxy)phenyl]ethylideneamino]-2-(thiophen-2-ylsulfonylamino)benzamide?
N-[(E)-1-[3-(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-[3-(cyanomethoxy)phenyl]ethylideneamino]-2-(thiophen-2-ylsulfonylamino)benzamide is sourced from PubChem (CID 172923751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).