N-[(E)-1-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]ethylideneamino]-4-(thiophen-2-ylsulfonylamino)pyridine-3-carboxamide

C23H26N6O5S3 — CID 172923743

IUPACN-[(E)-1-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]ethylideneamino]-4-(thiophen-2-ylsulfonylamino)pyridine-3-carboxamide
SMILESC/C(=N\NC(=O)c1cnccc1NS(=O)(=O)c1cccs1)c1cccc(S(=O)(=O)N2CCN(C)CC2)c1
InChIInChI=1S/C23H26N6O5S3/c1-17(18-5-3-6-19(15-18)37(33,34)29-12-10-28(2)11-13-29)25-26-23(30)20-16-24-9-8-21(20)27-36(31,32)22-7-4-14-35-22/h3-9,14-16H,10-13H2,1-2H3,(H,24,27)(H,26,30)/b25-17+
InChIKeyDFWZIOHSPOPHOD-KOEQRZSOSA-N
MW562.70 g/mol
LogP2.03
Rot. Bonds8

About N-[(E)-1-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]ethylideneamino]-4-(thiophen-2-ylsulfonylamino)pyridine-3-carboxamide

N-[(E)-1-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]ethylideneamino]-4-(thiophen-2-ylsulfonylamino)pyridine-3-carboxamide (PubChem CID 172923743) has the molecular formula C23H26N6O5S3 and a molecular weight of 562.70 g/mol. Its IUPAC name is N-[(E)-1-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]ethylideneamino]-4-(thiophen-2-ylsulfonylamino)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(E)-1-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]ethylideneamino]-4-(thiophen-2-ylsulfonylamino)pyridine-3-carboxamide
PubChem CID172923743
Molecular FormulaC23H26N6O5S3
Molecular Weight562.70 g/mol
Exact Mass562.11
IUPAC NameN-[(E)-1-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]ethylideneamino]-4-(thiophen-2-ylsulfonylamino)pyridine-3-carboxamide
SMILESC/C(=N\NC(=O)c1cnccc1NS(=O)(=O)c1cccs1)c1cccc(S(=O)(=O)N2CCN(C)CC2)c1
InChIInChI=1S/C23H26N6O5S3/c1-17(18-5-3-6-19(15-18)37(33,34)29-12-10-28(2)11-13-29)25-26-23(30)20-16-24-9-8-21(20)27-36(31,32)22-7-4-14-35-22/h3-9,14-16H,10-13H2,1-2H3,(H,24,27)(H,26,30)/b25-17+
InChIKeyDFWZIOHSPOPHOD-KOEQRZSOSA-N
XLogP2.03
TPSA141.14 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.70
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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-(3-morpholin-4-ylsulfonylphenyl)ethylideneamino]-3-(thiophen-2-ylsulfonylamino)pyridine-4-carboxamide
CID 172923742
N-[(E)-1-[3-(2-hydroxyethylsulfamoyl)phenyl]ethylideneamino]-3-(thiophen-2-ylsulfonylamino)pyridine-4-carboxamide
CID 172923739
N-[1-[3-(2-methoxyethylsulfamoyl)phenyl]ethylideneamino]-3-(thiophen-2-ylsulfonylamino)pyridine-4-carboxamide
CID 171140629
N-[1-(4-tert-butylphenyl)ethylideneamino]-3-(thiophen-2-ylsulfonylamino)pyridine-4-carboxamide
CID 171140673
N-[(E)-1-[3-(cyanomethoxy)phenyl]ethylideneamino]-2-(thiophen-2-ylsulfonylamino)benzamide
CID 172923751
N-[(E)-1-[4-[2-(dimethylamino)-2-oxoethoxy]phenyl]ethylideneamino]-3-(thiophen-2-ylsulfonylamino)pyridine-4-carboxamide
CID 172923781
N-[1-(5-chloro-2-hydroxyphenyl)ethylideneamino]-3-(4-methylpiperazin-1-yl)sulfonylbenzamide
CID 137129713
N-(3-acetylphenyl)-3-(4-methylpiperazin-1-yl)sulfonylbenzamide
CID 30795599
N-[(E)-1-(3,5-dichloro-2-hydroxyphenyl)ethylideneamino]-2-(thiophen-2-ylsulfonylamino)benzamide
CID 135679012
N-[(E)-1-(4-hydroxyphenyl)ethylideneamino]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 135775289
N-[1-(4-fluorophenyl)ethylideneamino]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 3295556
N-[(E)-1-[4-(cyanomethoxy)phenyl]ethylideneamino]-2-(thiophen-2-ylsulfonylamino)benzamide
CID 172923750

Frequently Asked Questions

What is the IUPAC name of N-[(E)-1-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]ethylideneamino]-4-(thiophen-2-ylsulfonylamino)pyridine-3-carboxamide?
The IUPAC name of N-[(E)-1-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]ethylideneamino]-4-(thiophen-2-ylsulfonylamino)pyridine-3-carboxamide (CID 172923743) is N-[(E)-1-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]ethylideneamino]-4-(thiophen-2-ylsulfonylamino)pyridine-3-carboxamide.
What is the SMILES notation for N-[(E)-1-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]ethylideneamino]-4-(thiophen-2-ylsulfonylamino)pyridine-3-carboxamide?
The canonical SMILES for N-[(E)-1-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]ethylideneamino]-4-(thiophen-2-ylsulfonylamino)pyridine-3-carboxamide is C/C(=N\NC(=O)c1cnccc1NS(=O)(=O)c1cccs1)c1cccc(S(=O)(=O)N2CCN(C)CC2)c1.
What is the InChIKey of N-[(E)-1-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]ethylideneamino]-4-(thiophen-2-ylsulfonylamino)pyridine-3-carboxamide?
The InChIKey is DFWZIOHSPOPHOD-KOEQRZSOSA-N. The full InChI is InChI=1S/C23H26N6O5S3/c1-17(18-5-3-6-19(15-18)37(33,34)29-12-10-28(2)11-13-29)25-26-23(30)20-16-24-9-8-21(20)27-36(31,32)22-7-4-14-35-22/h3-9,14-16H,10-13H2,1-2H3,(H,24,27)(H,26,30)/b25-17+.
What are the key properties of N-[(E)-1-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]ethylideneamino]-4-(thiophen-2-ylsulfonylamino)pyridine-3-carboxamide?
N-[(E)-1-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]ethylideneamino]-4-(thiophen-2-ylsulfonylamino)pyridine-3-carboxamide has a molecular weight of 562.70 g/mol, XLogP of 2.03, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]ethylideneamino]-4-(thiophen-2-ylsulfonylamino)pyridine-3-carboxamide is sourced from PubChem (CID 172923743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).