2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)-N-[(2,4-dichlorophenyl)methyl]acetamide

C23H21BrCl2N2O4S — CID 51345060

IUPAC2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)-N-[(2,4-dichlorophenyl)methyl]acetamide
SMILESCOc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc(Cl)cc2Cl)c2ccc(C)cc2)cc1Br
InChIInChI=1S/C23H21BrCl2N2O4S/c1-15-3-7-18(8-4-15)28(33(30,31)19-9-10-22(32-2)20(24)12-19)14-23(29)27-13-16-5-6-17(25)11-21(16)26/h3-12H,13-14H2,1-2H3,(H,27,29)
InChIKeyCIWQRNRUEVRVJK-UHFFFAOYSA-N
MW572.31 g/mol
LogP5.58
Rot. Bonds8

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

2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)-N-[(2,4-dichlorophenyl)methyl]acetamide (PubChem CID 51345060) has the molecular formula C23H21BrCl2N2O4S and a molecular weight of 572.31 g/mol. Its IUPAC name is 2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)-N-[(2,4-dichlorophenyl)methyl]acetamide.

Molecular Properties

Compound Name2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)-N-[(2,4-dichlorophenyl)methyl]acetamide
PubChem CID51345060
Molecular FormulaC23H21BrCl2N2O4S
Molecular Weight572.31 g/mol
Exact Mass569.98
IUPAC Name2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)-N-[(2,4-dichlorophenyl)methyl]acetamide
SMILESCOc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc(Cl)cc2Cl)c2ccc(C)cc2)cc1Br
InChIInChI=1S/C23H21BrCl2N2O4S/c1-15-3-7-18(8-4-15)28(33(30,31)19-9-10-22(32-2)20(24)12-19)14-23(29)27-13-16-5-6-17(25)11-21(16)26/h3-12H,13-14H2,1-2H3,(H,27,29)
InChIKeyCIWQRNRUEVRVJK-UHFFFAOYSA-N
XLogP5.58
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.31
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)-N-[(2,4-dichlorophenyl)methyl]acetamide with MolForge

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Related Compounds

2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)-N-[[4-(dimethylamino)phenyl]methyl]acetamide
CID 53279100
2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)-N-[3-(4-chlorophenyl)propyl]acetamide
CID 43896909
2-[[2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-(2-methylpropyl)butanamide
CID 132759551
2-[[2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-propan-2-ylbutanamide
CID 132698727
2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)-N-[3-(2-methoxyphenyl)propyl]acetamide
CID 43896911
2-(3-chloro-4-methoxy-N-(4-methylphenyl)sulfonylanilino)-N-[(4-chlorophenyl)methyl]acetamide
CID 1336185
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-[(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-(3,4-dimethoxyphenyl)sulfonyl-4-methylanilino)-N-[(4-methylphenyl)methyl]acetamide
CID 1118204
2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]acetamide
CID 51345054

Frequently Asked Questions

What is the IUPAC name of 2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)-N-[(2,4-dichlorophenyl)methyl]acetamide?
The IUPAC name of 2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)-N-[(2,4-dichlorophenyl)methyl]acetamide (CID 51345060) is 2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)-N-[(2,4-dichlorophenyl)methyl]acetamide.
What is the SMILES notation for 2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)-N-[(2,4-dichlorophenyl)methyl]acetamide?
The canonical SMILES for 2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)-N-[(2,4-dichlorophenyl)methyl]acetamide is COc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc(Cl)cc2Cl)c2ccc(C)cc2)cc1Br.
What is the InChIKey of 2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)-N-[(2,4-dichlorophenyl)methyl]acetamide?
The InChIKey is CIWQRNRUEVRVJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21BrCl2N2O4S/c1-15-3-7-18(8-4-15)28(33(30,31)19-9-10-22(32-2)20(24)12-19)14-23(29)27-13-16-5-6-17(25)11-21(16)26/h3-12H,13-14H2,1-2H3,(H,27,29).
What are the key properties of 2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)-N-[(2,4-dichlorophenyl)methyl]acetamide?
2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)-N-[(2,4-dichlorophenyl)methyl]acetamide has a molecular weight of 572.31 g/mol, XLogP of 5.58, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)-N-[(2,4-dichlorophenyl)methyl]acetamide is sourced from PubChem (CID 51345060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).