2-(N-methylsulfonylanilino)-N-[(E)-[4-[(E)-[[2-(N-methylsulfonylanilino)acetyl]hydrazinylidene]methyl]phenyl]methylideneamino]acetamide

C26H28N6O6S2 — CID 16761126

IUPAC2-(N-methylsulfonylanilino)-N-[(E)-[4-[(E)-[[2-(N-methylsulfonylanilino)acetyl]hydrazinylidene]methyl]phenyl]methylideneamino]acetamide
SMILESCS(=O)(=O)N(CC(=O)N/N=C/c1ccc(/C=N/NC(=O)CN(c2ccccc2)S(C)(=O)=O)cc1)c1ccccc1
InChIInChI=1S/C26H28N6O6S2/c1-39(35,36)31(23-9-5-3-6-10-23)19-25(33)29-27-17-21-13-15-22(16-14-21)18-28-30-26(34)20-32(40(2,37)38)24-11-7-4-8-12-24/h3-18H,19-20H2,1-2H3,(H,29,33)(H,30,34)/b27-17+,28-18+
InChIKeyHKJGTZMEYNMEPG-XUIWWLCJSA-N
MW584.68 g/mol
LogP1.52
Rot. Bonds12

About 2-(N-methylsulfonylanilino)-N-[(E)-[4-[(E)-[[2-(N-methylsulfonylanilino)acetyl]hydrazinylidene]methyl]phenyl]methylideneamino]acetamide

2-(N-methylsulfonylanilino)-N-[(E)-[4-[(E)-[[2-(N-methylsulfonylanilino)acetyl]hydrazinylidene]methyl]phenyl]methylideneamino]acetamide (PubChem CID 16761126) has the molecular formula C26H28N6O6S2 and a molecular weight of 584.68 g/mol. Its IUPAC name is 2-(N-methylsulfonylanilino)-N-[(E)-[4-[(E)-[[2-(N-methylsulfonylanilino)acetyl]hydrazinylidene]methyl]phenyl]methylideneamino]acetamide.

Molecular Properties

Compound Name2-(N-methylsulfonylanilino)-N-[(E)-[4-[(E)-[[2-(N-methylsulfonylanilino)acetyl]hydrazinylidene]methyl]phenyl]methylideneamino]acetamide
PubChem CID16761126
Molecular FormulaC26H28N6O6S2
Molecular Weight584.68 g/mol
Exact Mass584.15
IUPAC Name2-(N-methylsulfonylanilino)-N-[(E)-[4-[(E)-[[2-(N-methylsulfonylanilino)acetyl]hydrazinylidene]methyl]phenyl]methylideneamino]acetamide
SMILESCS(=O)(=O)N(CC(=O)N/N=C/c1ccc(/C=N/NC(=O)CN(c2ccccc2)S(C)(=O)=O)cc1)c1ccccc1
InChIInChI=1S/C26H28N6O6S2/c1-39(35,36)31(23-9-5-3-6-10-23)19-25(33)29-27-17-21-13-15-22(16-14-21)18-28-30-26(34)20-32(40(2,37)38)24-11-7-4-8-12-24/h3-18H,19-20H2,1-2H3,(H,29,33)(H,30,34)/b27-17+,28-18+
InChIKeyHKJGTZMEYNMEPG-XUIWWLCJSA-N
XLogP1.52
TPSA157.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.68
LogP ≤ 51.52
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-[(E)-benzylideneamino]-2-(4-methoxy-N-methylsulfonylanilino)acetamide
CID 43879630
N-[(Z)-(4-methylphenyl)methylideneamino]-2-(N-methylsulfonyl-4-phenoxyanilino)acetamide
CID 28588611
4-[(E)-[[2-(3-bromo-N-methylsulfonylanilino)acetyl]hydrazinylidene]methyl]benzoic acid
CID 43879731
2-(3-bromo-N-methylsulfonylanilino)-N-[(Z)-(4-methylphenyl)methylideneamino]acetamide
CID 28589140
N-[(Z)-(4-fluorophenyl)methylideneamino]-2-(3-methyl-N-methylsulfonylanilino)acetamide
CID 28589040
2-(4-methyl-N-methylsulfonylanilino)-N-[(E)-(4-methylsulfanylphenyl)methylideneamino]acetamide
CID 6876872
2-(3-bromo-N-methylsulfonylanilino)-N-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]acetamide
CID 28589191
N-[(E)-(4-fluorophenyl)methylideneamino]-2-(4-methoxy-N-methylsulfonylanilino)acetamide
CID 43879653
2-(4-iodo-N-methylsulfonylanilino)-N-[(Z)-(4-methylsulfanylphenyl)methylideneamino]acetamide
CID 126033644
2-(3-fluoro-N-methylsulfonylanilino)-N-[(Z)-(4-methylsulfanylphenyl)methylideneamino]acetamide
CID 126133396
N-[(4-tert-butylphenyl)methylideneamino]-2-(3-fluoro-N-methylsulfonylanilino)acetamide
CID 2467181
2-(2-chloro-N-methylsulfonylanilino)-N-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]acetamide
CID 92684892

Frequently Asked Questions

What is the IUPAC name of 2-(N-methylsulfonylanilino)-N-[(E)-[4-[(E)-[[2-(N-methylsulfonylanilino)acetyl]hydrazinylidene]methyl]phenyl]methylideneamino]acetamide?
The IUPAC name of 2-(N-methylsulfonylanilino)-N-[(E)-[4-[(E)-[[2-(N-methylsulfonylanilino)acetyl]hydrazinylidene]methyl]phenyl]methylideneamino]acetamide (CID 16761126) is 2-(N-methylsulfonylanilino)-N-[(E)-[4-[(E)-[[2-(N-methylsulfonylanilino)acetyl]hydrazinylidene]methyl]phenyl]methylideneamino]acetamide.
What is the SMILES notation for 2-(N-methylsulfonylanilino)-N-[(E)-[4-[(E)-[[2-(N-methylsulfonylanilino)acetyl]hydrazinylidene]methyl]phenyl]methylideneamino]acetamide?
The canonical SMILES for 2-(N-methylsulfonylanilino)-N-[(E)-[4-[(E)-[[2-(N-methylsulfonylanilino)acetyl]hydrazinylidene]methyl]phenyl]methylideneamino]acetamide is CS(=O)(=O)N(CC(=O)N/N=C/c1ccc(/C=N/NC(=O)CN(c2ccccc2)S(C)(=O)=O)cc1)c1ccccc1.
What is the InChIKey of 2-(N-methylsulfonylanilino)-N-[(E)-[4-[(E)-[[2-(N-methylsulfonylanilino)acetyl]hydrazinylidene]methyl]phenyl]methylideneamino]acetamide?
The InChIKey is HKJGTZMEYNMEPG-XUIWWLCJSA-N. The full InChI is InChI=1S/C26H28N6O6S2/c1-39(35,36)31(23-9-5-3-6-10-23)19-25(33)29-27-17-21-13-15-22(16-14-21)18-28-30-26(34)20-32(40(2,37)38)24-11-7-4-8-12-24/h3-18H,19-20H2,1-2H3,(H,29,33)(H,30,34)/b27-17+,28-18+.
What are the key properties of 2-(N-methylsulfonylanilino)-N-[(E)-[4-[(E)-[[2-(N-methylsulfonylanilino)acetyl]hydrazinylidene]methyl]phenyl]methylideneamino]acetamide?
2-(N-methylsulfonylanilino)-N-[(E)-[4-[(E)-[[2-(N-methylsulfonylanilino)acetyl]hydrazinylidene]methyl]phenyl]methylideneamino]acetamide has a molecular weight of 584.68 g/mol, XLogP of 1.52, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-methylsulfonylanilino)-N-[(E)-[4-[(E)-[[2-(N-methylsulfonylanilino)acetyl]hydrazinylidene]methyl]phenyl]methylideneamino]acetamide is sourced from PubChem (CID 16761126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).