2-(4-bromo-N-methylsulfonylanilino)-N-[(3,4-dimethoxyphenyl)methyl]-N-methylacetamide

C19H23BrN2O5S — CID 28632911

IUPAC2-(4-bromo-N-methylsulfonylanilino)-N-[(3,4-dimethoxyphenyl)methyl]-N-methylacetamide
SMILESCOc1ccc(CN(C)C(=O)CN(c2ccc(Br)cc2)S(C)(=O)=O)cc1OC
InChIInChI=1S/C19H23BrN2O5S/c1-21(12-14-5-10-17(26-2)18(11-14)27-3)19(23)13-22(28(4,24)25)16-8-6-15(20)7-9-16/h5-11H,12-13H2,1-4H3
InChIKeyBVQOXVNJHQEABD-UHFFFAOYSA-N
MW471.37 g/mol
LogP2.89
Rot. Bonds8

About 2-(4-bromo-N-methylsulfonylanilino)-N-[(3,4-dimethoxyphenyl)methyl]-N-methylacetamide

2-(4-bromo-N-methylsulfonylanilino)-N-[(3,4-dimethoxyphenyl)methyl]-N-methylacetamide (PubChem CID 28632911) has the molecular formula C19H23BrN2O5S and a molecular weight of 471.37 g/mol. Its IUPAC name is 2-(4-bromo-N-methylsulfonylanilino)-N-[(3,4-dimethoxyphenyl)methyl]-N-methylacetamide.

Molecular Properties

Compound Name2-(4-bromo-N-methylsulfonylanilino)-N-[(3,4-dimethoxyphenyl)methyl]-N-methylacetamide
PubChem CID28632911
Molecular FormulaC19H23BrN2O5S
Molecular Weight471.37 g/mol
Exact Mass470.05
IUPAC Name2-(4-bromo-N-methylsulfonylanilino)-N-[(3,4-dimethoxyphenyl)methyl]-N-methylacetamide
SMILESCOc1ccc(CN(C)C(=O)CN(c2ccc(Br)cc2)S(C)(=O)=O)cc1OC
InChIInChI=1S/C19H23BrN2O5S/c1-21(12-14-5-10-17(26-2)18(11-14)27-3)19(23)13-22(28(4,24)25)16-8-6-15(20)7-9-16/h5-11H,12-13H2,1-4H3
InChIKeyBVQOXVNJHQEABD-UHFFFAOYSA-N
XLogP2.89
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.37
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-[(3,4-dimethoxyphenyl)methyl]-N-methylacetamide
CID 46763702
N-[(4-chlorophenyl)methyl]-2-(3,4-dimethoxy-N-methylsulfonylanilino)-N-methylacetamide
CID 99959166
2-(2-chloro-N-methylsulfonylanilino)-N-[(3,4-dimethoxyphenyl)methyl]-N-methylacetamide
CID 92672008
N-[(4-bromophenyl)methyl]-2-(3,4-dimethoxyphenyl)-N-methylacetamide
CID 9416450
2-(2,3-dichloro-N-methylsulfonylanilino)-N-[(3,4-dimethoxyphenyl)methyl]-N-methylacetamide
CID 46771835
N-[(3,4-dimethoxyphenyl)methyl]-2-(4-fluoro-N-(4-methylphenyl)sulfonylanilino)-N-methylacetamide
CID 99956197
2-[(4-bromophenyl)methyl-[2-(3,4-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-N-methylpropanamide
CID 132625674
N-benzyl-2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-methylacetamide
CID 1098087
2-(4-chloro-N-(3,4-dimethoxyphenyl)sulfonylanilino)-N-[(4-chlorophenyl)methyl]-N-methylacetamide
CID 99956830
N-[(3,4-dimethoxyphenyl)methyl]-2-hydroxy-N-methylacetamide
CID 14117549
2-(5-chloro-2-methoxy-N-methylsulfonylanilino)-N-[(4-chlorophenyl)methyl]-N-methylacetamide
CID 28574072
N-[(3,4-dimethoxyphenyl)methyl]-2-[N-(dimethylsulfamoyl)-2-fluoroanilino]-N-methylacetamide
CID 99952322

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-N-methylsulfonylanilino)-N-[(3,4-dimethoxyphenyl)methyl]-N-methylacetamide?
The IUPAC name of 2-(4-bromo-N-methylsulfonylanilino)-N-[(3,4-dimethoxyphenyl)methyl]-N-methylacetamide (CID 28632911) is 2-(4-bromo-N-methylsulfonylanilino)-N-[(3,4-dimethoxyphenyl)methyl]-N-methylacetamide.
What is the SMILES notation for 2-(4-bromo-N-methylsulfonylanilino)-N-[(3,4-dimethoxyphenyl)methyl]-N-methylacetamide?
The canonical SMILES for 2-(4-bromo-N-methylsulfonylanilino)-N-[(3,4-dimethoxyphenyl)methyl]-N-methylacetamide is COc1ccc(CN(C)C(=O)CN(c2ccc(Br)cc2)S(C)(=O)=O)cc1OC.
What is the InChIKey of 2-(4-bromo-N-methylsulfonylanilino)-N-[(3,4-dimethoxyphenyl)methyl]-N-methylacetamide?
The InChIKey is BVQOXVNJHQEABD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23BrN2O5S/c1-21(12-14-5-10-17(26-2)18(11-14)27-3)19(23)13-22(28(4,24)25)16-8-6-15(20)7-9-16/h5-11H,12-13H2,1-4H3.
What are the key properties of 2-(4-bromo-N-methylsulfonylanilino)-N-[(3,4-dimethoxyphenyl)methyl]-N-methylacetamide?
2-(4-bromo-N-methylsulfonylanilino)-N-[(3,4-dimethoxyphenyl)methyl]-N-methylacetamide has a molecular weight of 471.37 g/mol, XLogP of 2.89, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-N-methylsulfonylanilino)-N-[(3,4-dimethoxyphenyl)methyl]-N-methylacetamide is sourced from PubChem (CID 28632911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).