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

C24H32BrFN4O4S — CID 133146363

IUPAC2-[(4-bromophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2-fluoroanilino]acetyl]amino]-N-tert-butylpropanamide
SMILESCC(C(=O)NC(C)(C)C)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C
InChIInChI=1S/C24H32BrFN4O4S/c1-17(23(32)27-24(2,3)4)29(15-18-11-13-19(25)14-12-18)22(31)16-30(35(33,34)28(5)6)21-10-8-7-9-20(21)26/h7-14,17H,15-16H2,1-6H3,(H,27,32)
InChIKeyKSDZIRPIGOSBQU-UHFFFAOYSA-N
MW571.51 g/mol
LogP3.53
Rot. Bonds9

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

2-[(4-bromophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2-fluoroanilino]acetyl]amino]-N-tert-butylpropanamide (PubChem CID 133146363) has the molecular formula C24H32BrFN4O4S and a molecular weight of 571.51 g/mol. Its IUPAC name is 2-[(4-bromophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2-fluoroanilino]acetyl]amino]-N-tert-butylpropanamide.

Molecular Properties

Compound Name2-[(4-bromophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2-fluoroanilino]acetyl]amino]-N-tert-butylpropanamide
PubChem CID133146363
Molecular FormulaC24H32BrFN4O4S
Molecular Weight571.51 g/mol
Exact Mass570.13
IUPAC Name2-[(4-bromophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2-fluoroanilino]acetyl]amino]-N-tert-butylpropanamide
SMILESCC(C(=O)NC(C)(C)C)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C
InChIInChI=1S/C24H32BrFN4O4S/c1-17(23(32)27-24(2,3)4)29(15-18-11-13-19(25)14-12-18)22(31)16-30(35(33,34)28(5)6)21-10-8-7-9-20(21)26/h7-14,17H,15-16H2,1-6H3,(H,27,32)
InChIKeyKSDZIRPIGOSBQU-UHFFFAOYSA-N
XLogP3.53
TPSA90.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.51
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[(4-bromophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2-fluoroanilino]acetyl]amino]-N-cyclohexylpropanamide
CID 100570100
2-[[2-[N-(benzenesulfonyl)-2-fluoroanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-tert-butylpropanamide
CID 132736027
(2S)-N-[(2R)-butan-2-yl]-2-[[2-[N-(dimethylsulfamoyl)-2-fluoroanilino]acetyl]-[(4-fluorophenyl)methyl]amino]propanamide
CID 125086889
2-[benzyl-[2-[N-(dimethylsulfamoyl)-2-fluoroanilino]acetyl]amino]-N-propylpropanamide
CID 132944504
(2R)-N-tert-butyl-2-[[2-(2-fluoro-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide
CID 125050852
(2R)-2-[[2-[N-(benzenesulfonyl)-2-methylanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-tert-butylpropanamide
CID 125108605
2-[[2-[N-(benzenesulfonyl)-2-ethylanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-tert-butylpropanamide
CID 133146136
N-tert-butyl-2-[[2-[N-(dimethylsulfamoyl)-4-fluoroanilino]acetyl]-[(4-fluorophenyl)methyl]amino]propanamide
CID 132728556
2-[[2-[N-(dimethylsulfamoyl)-2-fluoroanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-ethylpropanamide
CID 132944489
2-[[2-[N-(dimethylsulfamoyl)-2-fluoroanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 132727320
(2S)-2-[(3-bromophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2-fluoroanilino]acetyl]amino]-N-[(2R)-butan-2-yl]propanamide
CID 125108933
2-[(4-bromophenyl)methyl-[2-(2-fluoro-N-methylsulfonylanilino)acetyl]amino]-N-butan-2-ylpropanamide
CID 133226543

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2-fluoroanilino]acetyl]amino]-N-tert-butylpropanamide?
The IUPAC name of 2-[(4-bromophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2-fluoroanilino]acetyl]amino]-N-tert-butylpropanamide (CID 133146363) is 2-[(4-bromophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2-fluoroanilino]acetyl]amino]-N-tert-butylpropanamide.
What is the SMILES notation for 2-[(4-bromophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2-fluoroanilino]acetyl]amino]-N-tert-butylpropanamide?
The canonical SMILES for 2-[(4-bromophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2-fluoroanilino]acetyl]amino]-N-tert-butylpropanamide is CC(C(=O)NC(C)(C)C)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C.
What is the InChIKey of 2-[(4-bromophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2-fluoroanilino]acetyl]amino]-N-tert-butylpropanamide?
The InChIKey is KSDZIRPIGOSBQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32BrFN4O4S/c1-17(23(32)27-24(2,3)4)29(15-18-11-13-19(25)14-12-18)22(31)16-30(35(33,34)28(5)6)21-10-8-7-9-20(21)26/h7-14,17H,15-16H2,1-6H3,(H,27,32).
What are the key properties of 2-[(4-bromophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2-fluoroanilino]acetyl]amino]-N-tert-butylpropanamide?
2-[(4-bromophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2-fluoroanilino]acetyl]amino]-N-tert-butylpropanamide has a molecular weight of 571.51 g/mol, XLogP of 3.53, 9 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)-2-fluoroanilino]acetyl]amino]-N-tert-butylpropanamide is sourced from PubChem (CID 133146363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).