2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)-N-[(4-imidazol-1-ylphenyl)methyl]acetamide

C26H25BrN4O4S — CID 43909106

IUPAC2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)-N-[(4-imidazol-1-ylphenyl)methyl]acetamide
SMILESCOc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc(-n3ccnc3)cc2)c2ccc(C)cc2)cc1Br
InChIInChI=1S/C26H25BrN4O4S/c1-19-3-7-22(8-4-19)31(36(33,34)23-11-12-25(35-2)24(27)15-23)17-26(32)29-16-20-5-9-21(10-6-20)30-14-13-28-18-30/h3-15,18H,16-17H2,1-2H3,(H,29,32)
InChIKeyWRBBKCYLASQVOR-UHFFFAOYSA-N
MW569.48 g/mol
LogP4.46
Rot. Bonds9

About 2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)-N-[(4-imidazol-1-ylphenyl)methyl]acetamide

2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)-N-[(4-imidazol-1-ylphenyl)methyl]acetamide (PubChem CID 43909106) has the molecular formula C26H25BrN4O4S and a molecular weight of 569.48 g/mol. Its IUPAC name is 2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)-N-[(4-imidazol-1-ylphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)-N-[(4-imidazol-1-ylphenyl)methyl]acetamide
PubChem CID43909106
Molecular FormulaC26H25BrN4O4S
Molecular Weight569.48 g/mol
Exact Mass568.08
IUPAC Name2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)-N-[(4-imidazol-1-ylphenyl)methyl]acetamide
SMILESCOc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc(-n3ccnc3)cc2)c2ccc(C)cc2)cc1Br
InChIInChI=1S/C26H25BrN4O4S/c1-19-3-7-22(8-4-19)31(36(33,34)23-11-12-25(35-2)24(27)15-23)17-26(32)29-16-20-5-9-21(10-6-20)30-14-13-28-18-30/h3-15,18H,16-17H2,1-2H3,(H,29,32)
InChIKeyWRBBKCYLASQVOR-UHFFFAOYSA-N
XLogP4.46
TPSA93.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.48
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)-N-[[4-(dimethylamino)phenyl]methyl]acetamide
CID 53279100
N-[(4-imidazol-1-ylphenyl)methyl]-2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 28580232
2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methylanilino)-N-[(4-methylphenyl)methyl]acetamide
CID 1118204
N-[(3,4-dimethoxyphenyl)methyl]-2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methylanilino)acetamide
CID 92676228
2-[N-(benzenesulfonyl)-3,4-dimethylanilino]-N-[(4-imidazol-1-ylphenyl)methyl]acetamide
CID 30303835
2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)-N-[(3-ethoxyphenyl)methyl]acetamide
CID 43916325
2-[4-(dimethylsulfamoyl)-N-methylsulfonylanilino]-N-[(4-imidazol-1-ylphenyl)methyl]acetamide
CID 30274087
2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)-N-[3-(4-chlorophenyl)propyl]acetamide
CID 43896909
2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)-N-[(4-imidazol-1-ylphenyl)methyl]acetamide
CID 30307008
2-(2-ethyl-N-(4-methylphenyl)sulfonylanilino)-N-[(4-imidazol-1-ylphenyl)methyl]acetamide
CID 30306242
2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]acetamide
CID 51345054
2-(2,5-dimethoxy-N-methylsulfonylanilino)-N-[(4-imidazol-1-ylphenyl)methyl]acetamide
CID 99957374

Frequently Asked Questions

What is the IUPAC name of 2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)-N-[(4-imidazol-1-ylphenyl)methyl]acetamide?
The IUPAC name of 2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)-N-[(4-imidazol-1-ylphenyl)methyl]acetamide (CID 43909106) is 2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)-N-[(4-imidazol-1-ylphenyl)methyl]acetamide.
What is the SMILES notation for 2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)-N-[(4-imidazol-1-ylphenyl)methyl]acetamide?
The canonical SMILES for 2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)-N-[(4-imidazol-1-ylphenyl)methyl]acetamide is COc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc(-n3ccnc3)cc2)c2ccc(C)cc2)cc1Br.
What is the InChIKey of 2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)-N-[(4-imidazol-1-ylphenyl)methyl]acetamide?
The InChIKey is WRBBKCYLASQVOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25BrN4O4S/c1-19-3-7-22(8-4-19)31(36(33,34)23-11-12-25(35-2)24(27)15-23)17-26(32)29-16-20-5-9-21(10-6-20)30-14-13-28-18-30/h3-15,18H,16-17H2,1-2H3,(H,29,32).
What are the key properties of 2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)-N-[(4-imidazol-1-ylphenyl)methyl]acetamide?
2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)-N-[(4-imidazol-1-ylphenyl)methyl]acetamide has a molecular weight of 569.48 g/mol, XLogP of 4.46, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)-N-[(4-imidazol-1-ylphenyl)methyl]acetamide is sourced from PubChem (CID 43909106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).