2-(3-bromo-N-methylsulfonylanilino)-N-[(E)-(4-ethoxyphenyl)methylideneamino]acetamide

C18H20BrN3O4S — CID 43879695

IUPAC2-(3-bromo-N-methylsulfonylanilino)-N-[(E)-(4-ethoxyphenyl)methylideneamino]acetamide
SMILESCCOc1ccc(/C=N/NC(=O)CN(c2cccc(Br)c2)S(C)(=O)=O)cc1
InChIInChI=1S/C18H20BrN3O4S/c1-3-26-17-9-7-14(8-10-17)12-20-21-18(23)13-22(27(2,24)25)16-6-4-5-15(19)11-16/h4-12H,3,13H2,1-2H3,(H,21,23)/b20-12+
InChIKeyKHZVUEMBFYELDF-UDWIEESQSA-N
MW454.35 g/mol
LogP2.76
Rot. Bonds8

About 2-(3-bromo-N-methylsulfonylanilino)-N-[(E)-(4-ethoxyphenyl)methylideneamino]acetamide

2-(3-bromo-N-methylsulfonylanilino)-N-[(E)-(4-ethoxyphenyl)methylideneamino]acetamide (PubChem CID 43879695) has the molecular formula C18H20BrN3O4S and a molecular weight of 454.35 g/mol. Its IUPAC name is 2-(3-bromo-N-methylsulfonylanilino)-N-[(E)-(4-ethoxyphenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-(3-bromo-N-methylsulfonylanilino)-N-[(E)-(4-ethoxyphenyl)methylideneamino]acetamide
PubChem CID43879695
Molecular FormulaC18H20BrN3O4S
Molecular Weight454.35 g/mol
Exact Mass453.04
IUPAC Name2-(3-bromo-N-methylsulfonylanilino)-N-[(E)-(4-ethoxyphenyl)methylideneamino]acetamide
SMILESCCOc1ccc(/C=N/NC(=O)CN(c2cccc(Br)c2)S(C)(=O)=O)cc1
InChIInChI=1S/C18H20BrN3O4S/c1-3-26-17-9-7-14(8-10-17)12-20-21-18(23)13-22(27(2,24)25)16-6-4-5-15(19)11-16/h4-12H,3,13H2,1-2H3,(H,21,23)/b20-12+
InChIKeyKHZVUEMBFYELDF-UDWIEESQSA-N
XLogP2.76
TPSA88.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.35
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[(Z)-(4-ethoxyphenyl)methylideneamino]-2-(3-fluoro-N-methylsulfonylanilino)acetamide
CID 126119788
2-(3-bromo-N-methylsulfonylanilino)-N-[(Z)-(4-methylphenyl)methylideneamino]acetamide
CID 28589140
2-(3-bromo-N-methylsulfonylanilino)-N-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]acetamide
CID 28589191
4-[(E)-[[2-(3-bromo-N-methylsulfonylanilino)acetyl]hydrazinylidene]methyl]benzoic acid
CID 43879731
2-(N-methylsulfonylanilino)-N-[(E)-[4-[(E)-[[2-(N-methylsulfonylanilino)acetyl]hydrazinylidene]methyl]phenyl]methylideneamino]acetamide
CID 16761126
2-(4-ethoxy-N-methylsulfonylanilino)-N-[(Z)-(2-hydroxyphenyl)methylideneamino]acetamide
CID 137077858
N-[(E)-(4-bromophenyl)methylideneamino]-2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 43879484
N-[(Z)-(4-ethoxy-3-methoxyphenyl)methylideneamino]-2-(3-fluoro-N-methylsulfonylanilino)acetamide
CID 126125260
2-(3-fluoro-N-methylsulfonylanilino)-N-[(Z)-[4-(naphthalen-2-ylmethoxy)phenyl]methylideneamino]acetamide
CID 126129170
N-[(Z)-(4-fluorophenyl)methylideneamino]-2-(3-methyl-N-methylsulfonylanilino)acetamide
CID 28589040
4-[[[2-(N-(4-ethoxyphenyl)sulfonylanilino)acetyl]hydrazinylidene]methyl]benzoic acid
CID 3836684
[4-[(Z)-[[2-(3-fluoro-N-methylsulfonylanilino)acetyl]hydrazinylidene]methyl]phenyl] benzoate
CID 126135462

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-N-methylsulfonylanilino)-N-[(E)-(4-ethoxyphenyl)methylideneamino]acetamide?
The IUPAC name of 2-(3-bromo-N-methylsulfonylanilino)-N-[(E)-(4-ethoxyphenyl)methylideneamino]acetamide (CID 43879695) is 2-(3-bromo-N-methylsulfonylanilino)-N-[(E)-(4-ethoxyphenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-(3-bromo-N-methylsulfonylanilino)-N-[(E)-(4-ethoxyphenyl)methylideneamino]acetamide?
The canonical SMILES for 2-(3-bromo-N-methylsulfonylanilino)-N-[(E)-(4-ethoxyphenyl)methylideneamino]acetamide is CCOc1ccc(/C=N/NC(=O)CN(c2cccc(Br)c2)S(C)(=O)=O)cc1.
What is the InChIKey of 2-(3-bromo-N-methylsulfonylanilino)-N-[(E)-(4-ethoxyphenyl)methylideneamino]acetamide?
The InChIKey is KHZVUEMBFYELDF-UDWIEESQSA-N. The full InChI is InChI=1S/C18H20BrN3O4S/c1-3-26-17-9-7-14(8-10-17)12-20-21-18(23)13-22(27(2,24)25)16-6-4-5-15(19)11-16/h4-12H,3,13H2,1-2H3,(H,21,23)/b20-12+.
What are the key properties of 2-(3-bromo-N-methylsulfonylanilino)-N-[(E)-(4-ethoxyphenyl)methylideneamino]acetamide?
2-(3-bromo-N-methylsulfonylanilino)-N-[(E)-(4-ethoxyphenyl)methylideneamino]acetamide has a molecular weight of 454.35 g/mol, XLogP of 2.76, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-N-methylsulfonylanilino)-N-[(E)-(4-ethoxyphenyl)methylideneamino]acetamide is sourced from PubChem (CID 43879695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).