2-(4-methoxy-N-methylsulfonylanilino)-N-[(E)-(4-nitrophenyl)methylideneamino]acetamide

C17H18N4O6S — CID 43879651

IUPAC2-(4-methoxy-N-methylsulfonylanilino)-N-[(E)-(4-nitrophenyl)methylideneamino]acetamide
SMILESCOc1ccc(N(CC(=O)N/N=C/c2ccc([N+](=O)[O-])cc2)S(C)(=O)=O)cc1
InChIInChI=1S/C17H18N4O6S/c1-27-16-9-7-14(8-10-16)20(28(2,25)26)12-17(22)19-18-11-13-3-5-15(6-4-13)21(23)24/h3-11H,12H2,1-2H3,(H,19,22)/b18-11+
InChIKeyQCUKRILWSKNKCD-WOJGMQOQSA-N
MW406.42 g/mol
LogP1.52
Rot. Bonds8

About 2-(4-methoxy-N-methylsulfonylanilino)-N-[(E)-(4-nitrophenyl)methylideneamino]acetamide

2-(4-methoxy-N-methylsulfonylanilino)-N-[(E)-(4-nitrophenyl)methylideneamino]acetamide (PubChem CID 43879651) has the molecular formula C17H18N4O6S and a molecular weight of 406.42 g/mol. Its IUPAC name is 2-(4-methoxy-N-methylsulfonylanilino)-N-[(E)-(4-nitrophenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-(4-methoxy-N-methylsulfonylanilino)-N-[(E)-(4-nitrophenyl)methylideneamino]acetamide
PubChem CID43879651
Molecular FormulaC17H18N4O6S
Molecular Weight406.42 g/mol
Exact Mass406.09
IUPAC Name2-(4-methoxy-N-methylsulfonylanilino)-N-[(E)-(4-nitrophenyl)methylideneamino]acetamide
SMILESCOc1ccc(N(CC(=O)N/N=C/c2ccc([N+](=O)[O-])cc2)S(C)(=O)=O)cc1
InChIInChI=1S/C17H18N4O6S/c1-27-16-9-7-14(8-10-16)20(28(2,25)26)12-17(22)19-18-11-13-3-5-15(6-4-13)21(23)24/h3-11H,12H2,1-2H3,(H,19,22)/b18-11+
InChIKeyQCUKRILWSKNKCD-WOJGMQOQSA-N
XLogP1.52
TPSA131.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.42
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-(4-iodo-N-methylsulfonylanilino)-N-[(Z)-(4-nitrophenyl)methylideneamino]acetamide
CID 126031270
2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)-N-[(E)-(4-nitrophenyl)methylideneamino]acetamide
CID 43880719
N-[(E)-(4-fluorophenyl)methylideneamino]-2-(4-methoxy-N-methylsulfonylanilino)acetamide
CID 43879653
N-[(E)-benzylideneamino]-2-(4-methoxy-N-methylsulfonylanilino)acetamide
CID 43879630
2-(4-methoxy-N-methylsulfonylanilino)-N-[(Z)-(4-methylsulfanylphenyl)methylideneamino]acetamide
CID 94838302
2-[N-(benzenesulfonyl)-4-methoxyanilino]-N-[(Z)-[4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]acetamide
CID 6065445
2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-[(Z)-[4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]acetamide
CID 126192300
N-[(Z)-(2-chlorophenyl)methylideneamino]-2-(4-methoxy-N-methylsulfonylanilino)acetamide
CID 28589089
N-[(Z)-(2-hydroxyphenyl)methylideneamino]-2-(4-methoxy-N-methylsulfonylanilino)acetamide
CID 135951682
2-(N-methylsulfonylanilino)-N-[(E)-[4-[(E)-[[2-(N-methylsulfonylanilino)acetyl]hydrazinylidene]methyl]phenyl]methylideneamino]acetamide
CID 16761126
N-[(E)-(2,5-dimethoxyphenyl)methylideneamino]-2-(4-methoxy-N-methylsulfonylanilino)acetamide
CID 43879637
N-[(Z)-(2,4-dimethoxyphenyl)methylideneamino]-2-(4-methoxy-N-methylsulfonylanilino)acetamide
CID 28589083

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxy-N-methylsulfonylanilino)-N-[(E)-(4-nitrophenyl)methylideneamino]acetamide?
The IUPAC name of 2-(4-methoxy-N-methylsulfonylanilino)-N-[(E)-(4-nitrophenyl)methylideneamino]acetamide (CID 43879651) is 2-(4-methoxy-N-methylsulfonylanilino)-N-[(E)-(4-nitrophenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-(4-methoxy-N-methylsulfonylanilino)-N-[(E)-(4-nitrophenyl)methylideneamino]acetamide?
The canonical SMILES for 2-(4-methoxy-N-methylsulfonylanilino)-N-[(E)-(4-nitrophenyl)methylideneamino]acetamide is COc1ccc(N(CC(=O)N/N=C/c2ccc([N+](=O)[O-])cc2)S(C)(=O)=O)cc1.
What is the InChIKey of 2-(4-methoxy-N-methylsulfonylanilino)-N-[(E)-(4-nitrophenyl)methylideneamino]acetamide?
The InChIKey is QCUKRILWSKNKCD-WOJGMQOQSA-N. The full InChI is InChI=1S/C17H18N4O6S/c1-27-16-9-7-14(8-10-16)20(28(2,25)26)12-17(22)19-18-11-13-3-5-15(6-4-13)21(23)24/h3-11H,12H2,1-2H3,(H,19,22)/b18-11+.
What are the key properties of 2-(4-methoxy-N-methylsulfonylanilino)-N-[(E)-(4-nitrophenyl)methylideneamino]acetamide?
2-(4-methoxy-N-methylsulfonylanilino)-N-[(E)-(4-nitrophenyl)methylideneamino]acetamide has a molecular weight of 406.42 g/mol, XLogP of 1.52, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxy-N-methylsulfonylanilino)-N-[(E)-(4-nitrophenyl)methylideneamino]acetamide is sourced from PubChem (CID 43879651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).