N-[(E)-1-[4-[2-(dimethylamino)-2-oxoethoxy]phenyl]ethylideneamino]-3-(thiophen-2-ylsulfonylamino)pyridine-4-carboxamide

C22H23N5O5S2 — CID 172923781

IUPACN-[(E)-1-[4-[2-(dimethylamino)-2-oxoethoxy]phenyl]ethylideneamino]-3-(thiophen-2-ylsulfonylamino)pyridine-4-carboxamide
SMILESC/C(=N\NC(=O)c1ccncc1NS(=O)(=O)c1cccs1)c1ccc(OCC(=O)N(C)C)cc1
InChIInChI=1S/C22H23N5O5S2/c1-15(16-6-8-17(9-7-16)32-14-20(28)27(2)3)24-25-22(29)18-10-11-23-13-19(18)26-34(30,31)21-5-4-12-33-21/h4-13,26H,14H2,1-3H3,(H,25,29)/b24-15+
InChIKeyNMSDMAITWNKJPW-BUVRLJJBSA-N
MW501.59 g/mol
LogP2.56
Rot. Bonds9

About N-[(E)-1-[4-[2-(dimethylamino)-2-oxoethoxy]phenyl]ethylideneamino]-3-(thiophen-2-ylsulfonylamino)pyridine-4-carboxamide

N-[(E)-1-[4-[2-(dimethylamino)-2-oxoethoxy]phenyl]ethylideneamino]-3-(thiophen-2-ylsulfonylamino)pyridine-4-carboxamide (PubChem CID 172923781) has the molecular formula C22H23N5O5S2 and a molecular weight of 501.59 g/mol. Its IUPAC name is N-[(E)-1-[4-[2-(dimethylamino)-2-oxoethoxy]phenyl]ethylideneamino]-3-(thiophen-2-ylsulfonylamino)pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[(E)-1-[4-[2-(dimethylamino)-2-oxoethoxy]phenyl]ethylideneamino]-3-(thiophen-2-ylsulfonylamino)pyridine-4-carboxamide
PubChem CID172923781
Molecular FormulaC22H23N5O5S2
Molecular Weight501.59 g/mol
Exact Mass501.11
IUPAC NameN-[(E)-1-[4-[2-(dimethylamino)-2-oxoethoxy]phenyl]ethylideneamino]-3-(thiophen-2-ylsulfonylamino)pyridine-4-carboxamide
SMILESC/C(=N\NC(=O)c1ccncc1NS(=O)(=O)c1cccs1)c1ccc(OCC(=O)N(C)C)cc1
InChIInChI=1S/C22H23N5O5S2/c1-15(16-6-8-17(9-7-16)32-14-20(28)27(2)3)24-25-22(29)18-10-11-23-13-19(18)26-34(30,31)21-5-4-12-33-21/h4-13,26H,14H2,1-3H3,(H,25,29)/b24-15+
InChIKeyNMSDMAITWNKJPW-BUVRLJJBSA-N
XLogP2.56
TPSA130.06 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.59
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-[1-(4-tert-butylphenyl)ethylideneamino]-3-(thiophen-2-ylsulfonylamino)pyridine-4-carboxamide
CID 171140673
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-[(E)-1-[3-(2-hydroxyethylsulfamoyl)phenyl]ethylideneamino]-3-(thiophen-2-ylsulfonylamino)pyridine-4-carboxamide
CID 172923739
N-[(Z)-1-[4-(2-amino-2-oxoethoxy)phenyl]ethylideneamino]-4-(thiophen-2-ylsulfonylamino)benzamide
CID 6377891
N-[(E)-1-(3-morpholin-4-ylsulfonylphenyl)ethylideneamino]-3-(thiophen-2-ylsulfonylamino)pyridine-4-carboxamide
CID 172923742
N-[(E)-1-[3-(cyanomethoxy)phenyl]ethylideneamino]-2-(thiophen-2-ylsulfonylamino)benzamide
CID 172923751
N-[(Z)-1-[4-[2-(dimethylamino)-2-oxoethoxy]phenyl]ethylideneamino]-1H-pyrrole-2-carboxamide
CID 9026582
N-[(E)-1-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]ethylideneamino]-4-(thiophen-2-ylsulfonylamino)pyridine-3-carboxamide
CID 172923743
N-[(E)-1-[4-[2-(dimethylamino)-2-oxoethoxy]phenyl]ethylideneamino]quinoline-2-carboxamide
CID 46803724
N-[(Z)-1-[4-[2-(dimethylamino)-2-oxoethoxy]phenyl]ethylideneamino]-2-(4-methoxyphenoxy)acetamide
CID 9315862
2-[4-[(Z)-C-methyl-N-(thiophene-2-carbonylamino)carbonimidoyl]phenoxy]acetic acid
CID 9176423

Frequently Asked Questions

What is the IUPAC name of N-[(E)-1-[4-[2-(dimethylamino)-2-oxoethoxy]phenyl]ethylideneamino]-3-(thiophen-2-ylsulfonylamino)pyridine-4-carboxamide?
The IUPAC name of N-[(E)-1-[4-[2-(dimethylamino)-2-oxoethoxy]phenyl]ethylideneamino]-3-(thiophen-2-ylsulfonylamino)pyridine-4-carboxamide (CID 172923781) is N-[(E)-1-[4-[2-(dimethylamino)-2-oxoethoxy]phenyl]ethylideneamino]-3-(thiophen-2-ylsulfonylamino)pyridine-4-carboxamide.
What is the SMILES notation for N-[(E)-1-[4-[2-(dimethylamino)-2-oxoethoxy]phenyl]ethylideneamino]-3-(thiophen-2-ylsulfonylamino)pyridine-4-carboxamide?
The canonical SMILES for N-[(E)-1-[4-[2-(dimethylamino)-2-oxoethoxy]phenyl]ethylideneamino]-3-(thiophen-2-ylsulfonylamino)pyridine-4-carboxamide is C/C(=N\NC(=O)c1ccncc1NS(=O)(=O)c1cccs1)c1ccc(OCC(=O)N(C)C)cc1.
What is the InChIKey of N-[(E)-1-[4-[2-(dimethylamino)-2-oxoethoxy]phenyl]ethylideneamino]-3-(thiophen-2-ylsulfonylamino)pyridine-4-carboxamide?
The InChIKey is NMSDMAITWNKJPW-BUVRLJJBSA-N. The full InChI is InChI=1S/C22H23N5O5S2/c1-15(16-6-8-17(9-7-16)32-14-20(28)27(2)3)24-25-22(29)18-10-11-23-13-19(18)26-34(30,31)21-5-4-12-33-21/h4-13,26H,14H2,1-3H3,(H,25,29)/b24-15+.
What are the key properties of N-[(E)-1-[4-[2-(dimethylamino)-2-oxoethoxy]phenyl]ethylideneamino]-3-(thiophen-2-ylsulfonylamino)pyridine-4-carboxamide?
N-[(E)-1-[4-[2-(dimethylamino)-2-oxoethoxy]phenyl]ethylideneamino]-3-(thiophen-2-ylsulfonylamino)pyridine-4-carboxamide has a molecular weight of 501.59 g/mol, XLogP of 2.56, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1-[4-[2-(dimethylamino)-2-oxoethoxy]phenyl]ethylideneamino]-3-(thiophen-2-ylsulfonylamino)pyridine-4-carboxamide is sourced from PubChem (CID 172923781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).