2-[(4-bromophenyl)methyl-[2-[N-(dimethylsulfamoyl)-4-fluoroanilino]acetyl]amino]-N-ethylpropanamide

C22H28BrFN4O4S — CID 132625724

IUPAC2-[(4-bromophenyl)methyl-[2-[N-(dimethylsulfamoyl)-4-fluoroanilino]acetyl]amino]-N-ethylpropanamide
SMILESCCNC(=O)C(C)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C
InChIInChI=1S/C22H28BrFN4O4S/c1-5-25-22(30)16(2)27(14-17-6-8-18(23)9-7-17)21(29)15-28(33(31,32)26(3)4)20-12-10-19(24)11-13-20/h6-13,16H,5,14-15H2,1-4H3,(H,25,30)
InChIKeyUOYVOXRJFGDGKC-UHFFFAOYSA-N
MW543.46 g/mol
LogP2.75
Rot. Bonds10

About 2-[(4-bromophenyl)methyl-[2-[N-(dimethylsulfamoyl)-4-fluoroanilino]acetyl]amino]-N-ethylpropanamide

2-[(4-bromophenyl)methyl-[2-[N-(dimethylsulfamoyl)-4-fluoroanilino]acetyl]amino]-N-ethylpropanamide (PubChem CID 132625724) has the molecular formula C22H28BrFN4O4S and a molecular weight of 543.46 g/mol. Its IUPAC name is 2-[(4-bromophenyl)methyl-[2-[N-(dimethylsulfamoyl)-4-fluoroanilino]acetyl]amino]-N-ethylpropanamide.

Molecular Properties

Compound Name2-[(4-bromophenyl)methyl-[2-[N-(dimethylsulfamoyl)-4-fluoroanilino]acetyl]amino]-N-ethylpropanamide
PubChem CID132625724
Molecular FormulaC22H28BrFN4O4S
Molecular Weight543.46 g/mol
Exact Mass542.10
IUPAC Name2-[(4-bromophenyl)methyl-[2-[N-(dimethylsulfamoyl)-4-fluoroanilino]acetyl]amino]-N-ethylpropanamide
SMILESCCNC(=O)C(C)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C
InChIInChI=1S/C22H28BrFN4O4S/c1-5-25-22(30)16(2)27(14-17-6-8-18(23)9-7-17)21(29)15-28(33(31,32)26(3)4)20-12-10-19(24)11-13-20/h6-13,16H,5,14-15H2,1-4H3,(H,25,30)
InChIKeyUOYVOXRJFGDGKC-UHFFFAOYSA-N
XLogP2.75
TPSA90.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.46
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[(4-bromophenyl)methyl-[2-[N-(dimethylsulfamoyl)-4-fluoroanilino]acetyl]amino]-N-(2-methylpropyl)propanamide
CID 100734853
(2S)-2-[(4-bromophenyl)methyl-[2-[N-(dimethylsulfamoyl)-4-fluoroanilino]acetyl]amino]-N-methylpropanamide
CID 100652314
2-[(4-bromophenyl)methyl-[2-[N-(dimethylsulfamoyl)-4-fluoroanilino]acetyl]amino]-N-cyclopentylpropanamide
CID 133196404
2-[[2-(4-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-ethylpropanamide
CID 132694037
(2R)-2-[[2-[N-(dimethylsulfamoyl)-4-fluoroanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 100688487
2-[benzyl-[2-[N-(dimethylsulfamoyl)-4-fluoroanilino]acetyl]amino]-N-butylpropanamide
CID 132945228
(2S)-2-[[2-[N-(dimethylsulfamoyl)-4-fluoroanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propylpropanamide
CID 100527676
2-[(4-bromophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]amino]-N-ethylpropanamide
CID 132639231
N-butyl-2-[[2-[N-(dimethylsulfamoyl)-4-fluoroanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide
CID 132731870
N-tert-butyl-2-[[2-[N-(dimethylsulfamoyl)-4-fluoroanilino]acetyl]-[(4-fluorophenyl)methyl]amino]propanamide
CID 132728556
2-[(4-chlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)-4-fluoroanilino]acetyl]amino]-N-methylpropanamide
CID 132677621
(2S)-2-[[2-[N-(dimethylsulfamoyl)anilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 100687846

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenyl)methyl-[2-[N-(dimethylsulfamoyl)-4-fluoroanilino]acetyl]amino]-N-ethylpropanamide?
The IUPAC name of 2-[(4-bromophenyl)methyl-[2-[N-(dimethylsulfamoyl)-4-fluoroanilino]acetyl]amino]-N-ethylpropanamide (CID 132625724) is 2-[(4-bromophenyl)methyl-[2-[N-(dimethylsulfamoyl)-4-fluoroanilino]acetyl]amino]-N-ethylpropanamide.
What is the SMILES notation for 2-[(4-bromophenyl)methyl-[2-[N-(dimethylsulfamoyl)-4-fluoroanilino]acetyl]amino]-N-ethylpropanamide?
The canonical SMILES for 2-[(4-bromophenyl)methyl-[2-[N-(dimethylsulfamoyl)-4-fluoroanilino]acetyl]amino]-N-ethylpropanamide is CCNC(=O)C(C)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C.
What is the InChIKey of 2-[(4-bromophenyl)methyl-[2-[N-(dimethylsulfamoyl)-4-fluoroanilino]acetyl]amino]-N-ethylpropanamide?
The InChIKey is UOYVOXRJFGDGKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28BrFN4O4S/c1-5-25-22(30)16(2)27(14-17-6-8-18(23)9-7-17)21(29)15-28(33(31,32)26(3)4)20-12-10-19(24)11-13-20/h6-13,16H,5,14-15H2,1-4H3,(H,25,30).
What are the key properties of 2-[(4-bromophenyl)methyl-[2-[N-(dimethylsulfamoyl)-4-fluoroanilino]acetyl]amino]-N-ethylpropanamide?
2-[(4-bromophenyl)methyl-[2-[N-(dimethylsulfamoyl)-4-fluoroanilino]acetyl]amino]-N-ethylpropanamide has a molecular weight of 543.46 g/mol, XLogP of 2.75, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromophenyl)methyl-[2-[N-(dimethylsulfamoyl)-4-fluoroanilino]acetyl]amino]-N-ethylpropanamide is sourced from PubChem (CID 132625724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).