2-[(4-bromophenyl)methyl-(4-chlorophenyl)sulfonylamino]-N-(3,4-dimethoxyphenyl)acetamide

C23H22BrClN2O5S — CID 126065599

IUPAC2-[(4-bromophenyl)methyl-(4-chlorophenyl)sulfonylamino]-N-(3,4-dimethoxyphenyl)acetamide
SMILESCOc1ccc(NC(=O)CN(Cc2ccc(Br)cc2)S(=O)(=O)c2ccc(Cl)cc2)cc1OC
InChIInChI=1S/C23H22BrClN2O5S/c1-31-21-12-9-19(13-22(21)32-2)26-23(28)15-27(14-16-3-5-17(24)6-4-16)33(29,30)20-10-7-18(25)8-11-20/h3-13H,14-15H2,1-2H3,(H,26,28)
InChIKeyVIPYIMBNCBILMZ-UHFFFAOYSA-N
MW553.86 g/mol
LogP4.95
Rot. Bonds9

About 2-[(4-bromophenyl)methyl-(4-chlorophenyl)sulfonylamino]-N-(3,4-dimethoxyphenyl)acetamide

2-[(4-bromophenyl)methyl-(4-chlorophenyl)sulfonylamino]-N-(3,4-dimethoxyphenyl)acetamide (PubChem CID 126065599) has the molecular formula C23H22BrClN2O5S and a molecular weight of 553.86 g/mol. Its IUPAC name is 2-[(4-bromophenyl)methyl-(4-chlorophenyl)sulfonylamino]-N-(3,4-dimethoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[(4-bromophenyl)methyl-(4-chlorophenyl)sulfonylamino]-N-(3,4-dimethoxyphenyl)acetamide
PubChem CID126065599
Molecular FormulaC23H22BrClN2O5S
Molecular Weight553.86 g/mol
Exact Mass552.01
IUPAC Name2-[(4-bromophenyl)methyl-(4-chlorophenyl)sulfonylamino]-N-(3,4-dimethoxyphenyl)acetamide
SMILESCOc1ccc(NC(=O)CN(Cc2ccc(Br)cc2)S(=O)(=O)c2ccc(Cl)cc2)cc1OC
InChIInChI=1S/C23H22BrClN2O5S/c1-31-21-12-9-19(13-22(21)32-2)26-23(28)15-27(14-16-3-5-17(24)6-4-16)33(29,30)20-10-7-18(25)8-11-20/h3-13H,14-15H2,1-2H3,(H,26,28)
InChIKeyVIPYIMBNCBILMZ-UHFFFAOYSA-N
XLogP4.95
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.86
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(4-bromophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-(3,4-dimethoxyphenyl)acetamide
CID 126062078
2-[(4-bromophenyl)sulfonyl-[(4-chlorophenyl)methyl]amino]-N-(5-chloro-2-methoxyphenyl)acetamide
CID 126095605
2-[(4-bromophenyl)sulfonyl-[(4-chlorophenyl)methyl]amino]-N-[(3,4-dimethoxyphenyl)methyl]acetamide
CID 43872181
2-[(4-bromophenyl)sulfonyl-[(4-chlorophenyl)methyl]amino]-N-(2,5-dimethoxyphenyl)acetamide
CID 126083250
N-(3-chloro-4-methoxyphenyl)-2-[(4-chlorophenyl)sulfonyl-[(4-methylphenyl)methyl]amino]acetamide
CID 3372862
2-[(4-bromophenyl)sulfonyl-[(4-chlorophenyl)methyl]amino]-N-[1-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 43872175
2-[(4-chlorophenyl)methyl-(4-chlorophenyl)sulfonylamino]-N-(4-methoxyphenyl)acetamide
CID 126012291
2-[(4-chlorophenyl)methyl-(4-chlorophenyl)sulfonylamino]-N-[(3,4-dimethoxyphenyl)methyl]acetamide
CID 28544909
methyl 5-[[2-[(4-bromophenyl)methyl-(4-chlorophenyl)sulfonylamino]acetyl]amino]-1-benzothiophene-2-carboxylate
CID 43872017
2-[benzenesulfonyl-[(4-fluorophenyl)methyl]amino]-N-(3,4-dimethoxyphenyl)acetamide
CID 126058112
2-[(4-bromophenyl)methyl-(4-chlorophenyl)sulfonylamino]-N-(4-chloro-2-methylphenyl)acetamide
CID 126065452
ethyl 2-[4-[[2-[(4-bromophenyl)methyl-(4-chlorophenyl)sulfonylamino]acetyl]amino]phenyl]acetate
CID 100792965

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenyl)methyl-(4-chlorophenyl)sulfonylamino]-N-(3,4-dimethoxyphenyl)acetamide?
The IUPAC name of 2-[(4-bromophenyl)methyl-(4-chlorophenyl)sulfonylamino]-N-(3,4-dimethoxyphenyl)acetamide (CID 126065599) is 2-[(4-bromophenyl)methyl-(4-chlorophenyl)sulfonylamino]-N-(3,4-dimethoxyphenyl)acetamide.
What is the SMILES notation for 2-[(4-bromophenyl)methyl-(4-chlorophenyl)sulfonylamino]-N-(3,4-dimethoxyphenyl)acetamide?
The canonical SMILES for 2-[(4-bromophenyl)methyl-(4-chlorophenyl)sulfonylamino]-N-(3,4-dimethoxyphenyl)acetamide is COc1ccc(NC(=O)CN(Cc2ccc(Br)cc2)S(=O)(=O)c2ccc(Cl)cc2)cc1OC.
What is the InChIKey of 2-[(4-bromophenyl)methyl-(4-chlorophenyl)sulfonylamino]-N-(3,4-dimethoxyphenyl)acetamide?
The InChIKey is VIPYIMBNCBILMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22BrClN2O5S/c1-31-21-12-9-19(13-22(21)32-2)26-23(28)15-27(14-16-3-5-17(24)6-4-16)33(29,30)20-10-7-18(25)8-11-20/h3-13H,14-15H2,1-2H3,(H,26,28).
What are the key properties of 2-[(4-bromophenyl)methyl-(4-chlorophenyl)sulfonylamino]-N-(3,4-dimethoxyphenyl)acetamide?
2-[(4-bromophenyl)methyl-(4-chlorophenyl)sulfonylamino]-N-(3,4-dimethoxyphenyl)acetamide has a molecular weight of 553.86 g/mol, XLogP of 4.95, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromophenyl)methyl-(4-chlorophenyl)sulfonylamino]-N-(3,4-dimethoxyphenyl)acetamide is sourced from PubChem (CID 126065599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).