2-(4-methoxy-N-methylsulfonylanilino)-N-[(Z)-(4-methylsulfanylphenyl)methylideneamino]acetamide

C18H21N3O4S2 — CID 94838302

IUPAC2-(4-methoxy-N-methylsulfonylanilino)-N-[(Z)-(4-methylsulfanylphenyl)methylideneamino]acetamide
SMILESCOc1ccc(N(CC(=O)N/N=C\c2ccc(SC)cc2)S(C)(=O)=O)cc1
InChIInChI=1S/C18H21N3O4S2/c1-25-16-8-6-15(7-9-16)21(27(3,23)24)13-18(22)20-19-12-14-4-10-17(26-2)11-5-14/h4-12H,13H2,1-3H3,(H,20,22)/b19-12-
InChIKeyANYGQTUSBFXEER-UNOMPAQXSA-N
MW407.52 g/mol
LogP2.33
Rot. Bonds8

About 2-(4-methoxy-N-methylsulfonylanilino)-N-[(Z)-(4-methylsulfanylphenyl)methylideneamino]acetamide

2-(4-methoxy-N-methylsulfonylanilino)-N-[(Z)-(4-methylsulfanylphenyl)methylideneamino]acetamide (PubChem CID 94838302) has the molecular formula C18H21N3O4S2 and a molecular weight of 407.52 g/mol. Its IUPAC name is 2-(4-methoxy-N-methylsulfonylanilino)-N-[(Z)-(4-methylsulfanylphenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-(4-methoxy-N-methylsulfonylanilino)-N-[(Z)-(4-methylsulfanylphenyl)methylideneamino]acetamide
PubChem CID94838302
Molecular FormulaC18H21N3O4S2
Molecular Weight407.52 g/mol
Exact Mass407.10
IUPAC Name2-(4-methoxy-N-methylsulfonylanilino)-N-[(Z)-(4-methylsulfanylphenyl)methylideneamino]acetamide
SMILESCOc1ccc(N(CC(=O)N/N=C\c2ccc(SC)cc2)S(C)(=O)=O)cc1
InChIInChI=1S/C18H21N3O4S2/c1-25-16-8-6-15(7-9-16)21(27(3,23)24)13-18(22)20-19-12-14-4-10-17(26-2)11-5-14/h4-12H,13H2,1-3H3,(H,20,22)/b19-12-
InChIKeyANYGQTUSBFXEER-UNOMPAQXSA-N
XLogP2.33
TPSA88.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.52
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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)-(4-fluorophenyl)methylideneamino]-2-(4-methoxy-N-methylsulfonylanilino)acetamide
CID 43879653
2-(4-methyl-N-methylsulfonylanilino)-N-[(E)-(4-methylsulfanylphenyl)methylideneamino]acetamide
CID 6876872
2-(4-iodo-N-methylsulfonylanilino)-N-[(Z)-(4-methylsulfanylphenyl)methylideneamino]acetamide
CID 126033644
N-[(E)-benzylideneamino]-2-(4-methoxy-N-methylsulfonylanilino)acetamide
CID 43879630
2-(4-methoxy-N-methylsulfonylanilino)-N-[(E)-(4-nitrophenyl)methylideneamino]acetamide
CID 43879651
2-(3-fluoro-N-methylsulfonylanilino)-N-[(Z)-(4-methylsulfanylphenyl)methylideneamino]acetamide
CID 126133396
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
N-[(Z)-(2-chlorophenyl)methylideneamino]-2-(4-methoxy-N-methylsulfonylanilino)acetamide
CID 28589089
2-(4-methoxyphenoxy)-N-[(Z)-(4-methylsulfanylphenyl)methylideneamino]acetamide
CID 5426289

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxy-N-methylsulfonylanilino)-N-[(Z)-(4-methylsulfanylphenyl)methylideneamino]acetamide?
The IUPAC name of 2-(4-methoxy-N-methylsulfonylanilino)-N-[(Z)-(4-methylsulfanylphenyl)methylideneamino]acetamide (CID 94838302) is 2-(4-methoxy-N-methylsulfonylanilino)-N-[(Z)-(4-methylsulfanylphenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-(4-methoxy-N-methylsulfonylanilino)-N-[(Z)-(4-methylsulfanylphenyl)methylideneamino]acetamide?
The canonical SMILES for 2-(4-methoxy-N-methylsulfonylanilino)-N-[(Z)-(4-methylsulfanylphenyl)methylideneamino]acetamide is COc1ccc(N(CC(=O)N/N=C\c2ccc(SC)cc2)S(C)(=O)=O)cc1.
What is the InChIKey of 2-(4-methoxy-N-methylsulfonylanilino)-N-[(Z)-(4-methylsulfanylphenyl)methylideneamino]acetamide?
The InChIKey is ANYGQTUSBFXEER-UNOMPAQXSA-N. The full InChI is InChI=1S/C18H21N3O4S2/c1-25-16-8-6-15(7-9-16)21(27(3,23)24)13-18(22)20-19-12-14-4-10-17(26-2)11-5-14/h4-12H,13H2,1-3H3,(H,20,22)/b19-12-.
What are the key properties of 2-(4-methoxy-N-methylsulfonylanilino)-N-[(Z)-(4-methylsulfanylphenyl)methylideneamino]acetamide?
2-(4-methoxy-N-methylsulfonylanilino)-N-[(Z)-(4-methylsulfanylphenyl)methylideneamino]acetamide has a molecular weight of 407.52 g/mol, XLogP of 2.33, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxy-N-methylsulfonylanilino)-N-[(Z)-(4-methylsulfanylphenyl)methylideneamino]acetamide is sourced from PubChem (CID 94838302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).