2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)-N-[(E)-(4-fluorophenyl)methylideneamino]acetamide

C23H21BrFN3O4S — CID 43879179

IUPAC2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)-N-[(E)-(4-fluorophenyl)methylideneamino]acetamide
SMILESCOc1ccc(S(=O)(=O)N(CC(=O)N/N=C/c2ccc(F)cc2)c2ccc(C)cc2)cc1Br
InChIInChI=1S/C23H21BrFN3O4S/c1-16-3-9-19(10-4-16)28(33(30,31)20-11-12-22(32-2)21(24)13-20)15-23(29)27-26-14-17-5-7-18(25)8-6-17/h3-14H,15H2,1-2H3,(H,27,29)/b26-14+
InChIKeyDMZQSYFYYROAAJ-VULFUBBASA-N
MW534.41 g/mol
LogP4.25
Rot. Bonds8

About 2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)-N-[(E)-(4-fluorophenyl)methylideneamino]acetamide

2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)-N-[(E)-(4-fluorophenyl)methylideneamino]acetamide (PubChem CID 43879179) has the molecular formula C23H21BrFN3O4S and a molecular weight of 534.41 g/mol. Its IUPAC name is 2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)-N-[(E)-(4-fluorophenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)-N-[(E)-(4-fluorophenyl)methylideneamino]acetamide
PubChem CID43879179
Molecular FormulaC23H21BrFN3O4S
Molecular Weight534.41 g/mol
Exact Mass533.04
IUPAC Name2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)-N-[(E)-(4-fluorophenyl)methylideneamino]acetamide
SMILESCOc1ccc(S(=O)(=O)N(CC(=O)N/N=C/c2ccc(F)cc2)c2ccc(C)cc2)cc1Br
InChIInChI=1S/C23H21BrFN3O4S/c1-16-3-9-19(10-4-16)28(33(30,31)20-11-12-22(32-2)21(24)13-20)15-23(29)27-26-14-17-5-7-18(25)8-6-17/h3-14H,15H2,1-2H3,(H,27,29)/b26-14+
InChIKeyDMZQSYFYYROAAJ-VULFUBBASA-N
XLogP4.25
TPSA88.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.41
LogP ≤ 54.25
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

2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)-N-[(E)-naphthalen-1-ylmethylideneamino]acetamide
CID 43879200
2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)-N-[(Z)-(4-fluorophenyl)methylideneamino]acetamide
CID 92644226
2-[N-(benzenesulfonyl)-4-methylanilino]-N-[(4-fluorophenyl)methylideneamino]acetamide
CID 2249406
N-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 137162629
2-(3,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)-N-[[4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]acetamide
CID 3943872
2-(N-(4-fluorophenyl)sulfonyl-4-methylanilino)-N-[(Z)-pyridin-4-ylmethylideneamino]acetamide
CID 92661473
2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)-N-[(Z)-[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylideneamino]acetamide
CID 98090353
2-(N-(4-fluorophenyl)sulfonyl-4-methylanilino)-N-[(Z)-(3-methylphenyl)methylideneamino]acetamide
CID 6042405
N-[(3-ethoxy-4-hydroxyphenyl)methylideneamino]-2-(N-(4-fluorophenyl)sulfonyl-4-methylanilino)acetamide
CID 5073136
2-[N-(benzenesulfonyl)-4-fluoroanilino]-N-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]acetamide
CID 137162383
N-[(Z)-(3-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]-2-(N-(4-fluorophenyl)sulfonyl-4-methylanilino)acetamide
CID 92661477
2-(4-fluoro-N-(4-methylphenyl)sulfonylanilino)-N-(2-methoxy-5-methylphenyl)acetamide
CID 1338618

Frequently Asked Questions

What is the IUPAC name of 2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)-N-[(E)-(4-fluorophenyl)methylideneamino]acetamide?
The IUPAC name of 2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)-N-[(E)-(4-fluorophenyl)methylideneamino]acetamide (CID 43879179) is 2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)-N-[(E)-(4-fluorophenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)-N-[(E)-(4-fluorophenyl)methylideneamino]acetamide?
The canonical SMILES for 2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)-N-[(E)-(4-fluorophenyl)methylideneamino]acetamide is COc1ccc(S(=O)(=O)N(CC(=O)N/N=C/c2ccc(F)cc2)c2ccc(C)cc2)cc1Br.
What is the InChIKey of 2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)-N-[(E)-(4-fluorophenyl)methylideneamino]acetamide?
The InChIKey is DMZQSYFYYROAAJ-VULFUBBASA-N. The full InChI is InChI=1S/C23H21BrFN3O4S/c1-16-3-9-19(10-4-16)28(33(30,31)20-11-12-22(32-2)21(24)13-20)15-23(29)27-26-14-17-5-7-18(25)8-6-17/h3-14H,15H2,1-2H3,(H,27,29)/b26-14+.
What are the key properties of 2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)-N-[(E)-(4-fluorophenyl)methylideneamino]acetamide?
2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)-N-[(E)-(4-fluorophenyl)methylideneamino]acetamide has a molecular weight of 534.41 g/mol, XLogP of 4.25, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)-N-[(E)-(4-fluorophenyl)methylideneamino]acetamide is sourced from PubChem (CID 43879179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).