2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)-N-[[4-(dimethylamino)phenyl]methyl]acetamide

C25H28BrN3O4S — CID 53279100

IUPAC2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)-N-[[4-(dimethylamino)phenyl]methyl]acetamide
SMILESCOc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc(N(C)C)cc2)c2ccc(C)cc2)cc1Br
InChIInChI=1S/C25H28BrN3O4S/c1-18-5-9-21(10-6-18)29(34(31,32)22-13-14-24(33-4)23(26)15-22)17-25(30)27-16-19-7-11-20(12-8-19)28(2)3/h5-15H,16-17H2,1-4H3,(H,27,30)
InChIKeyZHZRLSBKNRVGQF-UHFFFAOYSA-N
MW546.49 g/mol
LogP4.34
Rot. Bonds9

About 2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)-N-[[4-(dimethylamino)phenyl]methyl]acetamide

2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)-N-[[4-(dimethylamino)phenyl]methyl]acetamide (PubChem CID 53279100) has the molecular formula C25H28BrN3O4S and a molecular weight of 546.49 g/mol. Its IUPAC name is 2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)-N-[[4-(dimethylamino)phenyl]methyl]acetamide.

Molecular Properties

Compound Name2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)-N-[[4-(dimethylamino)phenyl]methyl]acetamide
PubChem CID53279100
Molecular FormulaC25H28BrN3O4S
Molecular Weight546.49 g/mol
Exact Mass545.10
IUPAC Name2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)-N-[[4-(dimethylamino)phenyl]methyl]acetamide
SMILESCOc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc(N(C)C)cc2)c2ccc(C)cc2)cc1Br
InChIInChI=1S/C25H28BrN3O4S/c1-18-5-9-21(10-6-18)29(34(31,32)22-13-14-24(33-4)23(26)15-22)17-25(30)27-16-19-7-11-20(12-8-19)28(2)3/h5-15H,16-17H2,1-4H3,(H,27,30)
InChIKeyZHZRLSBKNRVGQF-UHFFFAOYSA-N
XLogP4.34
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.49
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

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-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)-N-[(4-imidazol-1-ylphenyl)methyl]acetamide
CID 43909106
2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)-N-[(3-ethoxyphenyl)methyl]acetamide
CID 43916325
2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]acetamide
CID 51345054
2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)-N-[(2,4-dichlorophenyl)methyl]acetamide
CID 51345060
2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)-N-[3-(4-chlorophenyl)propyl]acetamide
CID 43896909
2-(3,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)-N-[(3,4-dimethoxyphenyl)methyl]acetamide
CID 30306922
2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)-N-[(1R)-1-(4-methylphenyl)ethyl]acetamide
CID 99130645
2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)-N-[(2R)-3-methylbutan-2-yl]acetamide
CID 125074207
2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)-N-[1-(4-methylphenyl)ethyl]acetamide
CID 53279201
2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)-N-(2-methyl-3-naphthalen-1-ylpropyl)acetamide
CID 43896945

Frequently Asked Questions

What is the IUPAC name of 2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)-N-[[4-(dimethylamino)phenyl]methyl]acetamide?
The IUPAC name of 2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)-N-[[4-(dimethylamino)phenyl]methyl]acetamide (CID 53279100) is 2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)-N-[[4-(dimethylamino)phenyl]methyl]acetamide.
What is the SMILES notation for 2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)-N-[[4-(dimethylamino)phenyl]methyl]acetamide?
The canonical SMILES for 2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)-N-[[4-(dimethylamino)phenyl]methyl]acetamide is COc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc(N(C)C)cc2)c2ccc(C)cc2)cc1Br.
What is the InChIKey of 2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)-N-[[4-(dimethylamino)phenyl]methyl]acetamide?
The InChIKey is ZHZRLSBKNRVGQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28BrN3O4S/c1-18-5-9-21(10-6-18)29(34(31,32)22-13-14-24(33-4)23(26)15-22)17-25(30)27-16-19-7-11-20(12-8-19)28(2)3/h5-15H,16-17H2,1-4H3,(H,27,30).
What are the key properties of 2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)-N-[[4-(dimethylamino)phenyl]methyl]acetamide?
2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)-N-[[4-(dimethylamino)phenyl]methyl]acetamide has a molecular weight of 546.49 g/mol, XLogP of 4.34, 9 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-[[4-(dimethylamino)phenyl]methyl]acetamide is sourced from PubChem (CID 53279100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).