N-[(3,4-dimethoxyphenyl)methyl]-2-[N-(dimethylsulfamoyl)-2-fluoroanilino]-N-methylacetamide

C20H26FN3O5S — CID 99952322

IUPACN-[(3,4-dimethoxyphenyl)methyl]-2-[N-(dimethylsulfamoyl)-2-fluoroanilino]-N-methylacetamide
SMILESCOc1ccc(CN(C)C(=O)CN(c2ccccc2F)S(=O)(=O)N(C)C)cc1OC
InChIInChI=1S/C20H26FN3O5S/c1-22(2)30(26,27)24(17-9-7-6-8-16(17)21)14-20(25)23(3)13-15-10-11-18(28-4)19(12-15)29-5/h6-12H,13-14H2,1-5H3
InChIKeyIIXDPQSLRKDKOI-UHFFFAOYSA-N
MW439.51 g/mol
LogP2.11
Rot. Bonds9

About N-[(3,4-dimethoxyphenyl)methyl]-2-[N-(dimethylsulfamoyl)-2-fluoroanilino]-N-methylacetamide

N-[(3,4-dimethoxyphenyl)methyl]-2-[N-(dimethylsulfamoyl)-2-fluoroanilino]-N-methylacetamide (PubChem CID 99952322) has the molecular formula C20H26FN3O5S and a molecular weight of 439.51 g/mol. Its IUPAC name is N-[(3,4-dimethoxyphenyl)methyl]-2-[N-(dimethylsulfamoyl)-2-fluoroanilino]-N-methylacetamide.

Molecular Properties

Compound NameN-[(3,4-dimethoxyphenyl)methyl]-2-[N-(dimethylsulfamoyl)-2-fluoroanilino]-N-methylacetamide
PubChem CID99952322
Molecular FormulaC20H26FN3O5S
Molecular Weight439.51 g/mol
Exact Mass439.16
IUPAC NameN-[(3,4-dimethoxyphenyl)methyl]-2-[N-(dimethylsulfamoyl)-2-fluoroanilino]-N-methylacetamide
SMILESCOc1ccc(CN(C)C(=O)CN(c2ccccc2F)S(=O)(=O)N(C)C)cc1OC
InChIInChI=1S/C20H26FN3O5S/c1-22(2)30(26,27)24(17-9-7-6-8-16(17)21)14-20(25)23(3)13-15-10-11-18(28-4)19(12-15)29-5/h6-12H,13-14H2,1-5H3
InChIKeyIIXDPQSLRKDKOI-UHFFFAOYSA-N
XLogP2.11
TPSA79.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.51
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(2-chloro-N-methylsulfonylanilino)-N-[(3,4-dimethoxyphenyl)methyl]-N-methylacetamide
CID 92672008
2-[N-(benzenesulfonyl)-3-chloro-4-fluoroanilino]-N-[(3,4-dimethoxyphenyl)methyl]-N-methylacetamide
CID 92684925
2-[N-(benzenesulfonyl)-5-chloro-2-methylanilino]-N-[(3,4-dimethoxyphenyl)methyl]-N-methylacetamide
CID 46764440
N,N-dibenzyl-2-(N-(3,4-dimethoxyphenyl)sulfonyl-2-fluoroanilino)acetamide
CID 43899402
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-[N-(dimethylsulfamoyl)-2-fluoroanilino]-N-(2-methoxy-5-methylphenyl)acetamide
CID 46770541
2-(4-bromo-N-methylsulfonylanilino)-N-[(3,4-dimethoxyphenyl)methyl]-N-methylacetamide
CID 28632911
N-[(3,4-dimethoxyphenyl)methyl]-2-hydroxy-N-methylacetamide
CID 14117549
2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)-N-[(4-chlorophenyl)methyl]-N-methylacetamide
CID 43875506
N-[(4-chlorophenyl)methyl]-4-[[N-(dimethylsulfamoyl)-2-fluoroanilino]methyl]-N-methylbenzamide
CID 99950497
2-(4-chloro-N-(3,4-dimethoxyphenyl)sulfonylanilino)-N-[(4-chlorophenyl)methyl]-N-methylacetamide
CID 99956830

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-2-[N-(dimethylsulfamoyl)-2-fluoroanilino]-N-methylacetamide?
The IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-2-[N-(dimethylsulfamoyl)-2-fluoroanilino]-N-methylacetamide (CID 99952322) is N-[(3,4-dimethoxyphenyl)methyl]-2-[N-(dimethylsulfamoyl)-2-fluoroanilino]-N-methylacetamide.
What is the SMILES notation for N-[(3,4-dimethoxyphenyl)methyl]-2-[N-(dimethylsulfamoyl)-2-fluoroanilino]-N-methylacetamide?
The canonical SMILES for N-[(3,4-dimethoxyphenyl)methyl]-2-[N-(dimethylsulfamoyl)-2-fluoroanilino]-N-methylacetamide is COc1ccc(CN(C)C(=O)CN(c2ccccc2F)S(=O)(=O)N(C)C)cc1OC.
What is the InChIKey of N-[(3,4-dimethoxyphenyl)methyl]-2-[N-(dimethylsulfamoyl)-2-fluoroanilino]-N-methylacetamide?
The InChIKey is IIXDPQSLRKDKOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26FN3O5S/c1-22(2)30(26,27)24(17-9-7-6-8-16(17)21)14-20(25)23(3)13-15-10-11-18(28-4)19(12-15)29-5/h6-12H,13-14H2,1-5H3.
What are the key properties of N-[(3,4-dimethoxyphenyl)methyl]-2-[N-(dimethylsulfamoyl)-2-fluoroanilino]-N-methylacetamide?
N-[(3,4-dimethoxyphenyl)methyl]-2-[N-(dimethylsulfamoyl)-2-fluoroanilino]-N-methylacetamide has a molecular weight of 439.51 g/mol, XLogP of 2.11, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dimethoxyphenyl)methyl]-2-[N-(dimethylsulfamoyl)-2-fluoroanilino]-N-methylacetamide is sourced from PubChem (CID 99952322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).