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

C25H32BrFN4O4S — CID 133196404

IUPAC2-[(4-bromophenyl)methyl-[2-[N-(dimethylsulfamoyl)-4-fluoroanilino]acetyl]amino]-N-cyclopentylpropanamide
SMILESCC(C(=O)NC1CCCC1)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C
InChIInChI=1S/C25H32BrFN4O4S/c1-18(25(33)28-22-6-4-5-7-22)30(16-19-8-10-20(26)11-9-19)24(32)17-31(36(34,35)29(2)3)23-14-12-21(27)13-15-23/h8-15,18,22H,4-7,16-17H2,1-3H3,(H,28,33)
InChIKeyFHBCTBJSHFPRJL-UHFFFAOYSA-N
MW583.52 g/mol
LogP3.68
Rot. Bonds10

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

2-[(4-bromophenyl)methyl-[2-[N-(dimethylsulfamoyl)-4-fluoroanilino]acetyl]amino]-N-cyclopentylpropanamide (PubChem CID 133196404) has the molecular formula C25H32BrFN4O4S and a molecular weight of 583.52 g/mol. Its IUPAC name is 2-[(4-bromophenyl)methyl-[2-[N-(dimethylsulfamoyl)-4-fluoroanilino]acetyl]amino]-N-cyclopentylpropanamide.

Molecular Properties

Compound Name2-[(4-bromophenyl)methyl-[2-[N-(dimethylsulfamoyl)-4-fluoroanilino]acetyl]amino]-N-cyclopentylpropanamide
PubChem CID133196404
Molecular FormulaC25H32BrFN4O4S
Molecular Weight583.52 g/mol
Exact Mass582.13
IUPAC Name2-[(4-bromophenyl)methyl-[2-[N-(dimethylsulfamoyl)-4-fluoroanilino]acetyl]amino]-N-cyclopentylpropanamide
SMILESCC(C(=O)NC1CCCC1)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C
InChIInChI=1S/C25H32BrFN4O4S/c1-18(25(33)28-22-6-4-5-7-22)30(16-19-8-10-20(26)11-9-19)24(32)17-31(36(34,35)29(2)3)23-14-12-21(27)13-15-23/h8-15,18,22H,4-7,16-17H2,1-3H3,(H,28,33)
InChIKeyFHBCTBJSHFPRJL-UHFFFAOYSA-N
XLogP3.68
TPSA90.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.52
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-N-cyclohexyl-2-[[2-[N-(dimethylsulfamoyl)-4-fluoroanilino]acetyl]-[(4-methylphenyl)methyl]amino]propanamide
CID 125055667
(2R)-2-[(4-bromophenyl)methyl-[2-(4-fluoro-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide
CID 100567632
2-[(3-bromophenyl)methyl-[2-[N-(dimethylsulfamoyl)-4-fluoroanilino]acetyl]amino]-N-cyclohexylpropanamide
CID 133175162
(2S)-2-[(4-bromophenyl)methyl-[2-[N-(dimethylsulfamoyl)-4-fluoroanilino]acetyl]amino]-N-methylpropanamide
CID 100652314
N-cyclopentyl-2-[(3,4-dichlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)-4-fluoroanilino]acetyl]amino]propanamide
CID 132630756
2-[[2-[N-(benzenesulfonyl)-4-fluoroanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-cyclopentylpropanamide
CID 133196225
2-[(4-bromophenyl)methyl-[2-[N-(dimethylsulfamoyl)-4-fluoroanilino]acetyl]amino]-N-ethylpropanamide
CID 132625724
(2R)-2-[[2-(4-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclopentylpropanamide
CID 125050103
2-[[2-(4-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclohexylpropanamide
CID 132642653
(2S)-2-[(4-bromophenyl)methyl-[2-[N-(dimethylsulfamoyl)-4-fluoroanilino]acetyl]amino]-N-(2-methylpropyl)propanamide
CID 100734853
(2R)-2-[(4-bromophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2-fluoroanilino]acetyl]amino]-N-cyclohexylpropanamide
CID 100570100
2-[(3-chlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)-4-fluoroanilino]acetyl]amino]-N-cyclopentylpropanamide
CID 133198437

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenyl)methyl-[2-[N-(dimethylsulfamoyl)-4-fluoroanilino]acetyl]amino]-N-cyclopentylpropanamide?
The IUPAC name of 2-[(4-bromophenyl)methyl-[2-[N-(dimethylsulfamoyl)-4-fluoroanilino]acetyl]amino]-N-cyclopentylpropanamide (CID 133196404) is 2-[(4-bromophenyl)methyl-[2-[N-(dimethylsulfamoyl)-4-fluoroanilino]acetyl]amino]-N-cyclopentylpropanamide.
What is the SMILES notation for 2-[(4-bromophenyl)methyl-[2-[N-(dimethylsulfamoyl)-4-fluoroanilino]acetyl]amino]-N-cyclopentylpropanamide?
The canonical SMILES for 2-[(4-bromophenyl)methyl-[2-[N-(dimethylsulfamoyl)-4-fluoroanilino]acetyl]amino]-N-cyclopentylpropanamide is CC(C(=O)NC1CCCC1)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-cyclopentylpropanamide?
The InChIKey is FHBCTBJSHFPRJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32BrFN4O4S/c1-18(25(33)28-22-6-4-5-7-22)30(16-19-8-10-20(26)11-9-19)24(32)17-31(36(34,35)29(2)3)23-14-12-21(27)13-15-23/h8-15,18,22H,4-7,16-17H2,1-3H3,(H,28,33).
What are the key properties of 2-[(4-bromophenyl)methyl-[2-[N-(dimethylsulfamoyl)-4-fluoroanilino]acetyl]amino]-N-cyclopentylpropanamide?
2-[(4-bromophenyl)methyl-[2-[N-(dimethylsulfamoyl)-4-fluoroanilino]acetyl]amino]-N-cyclopentylpropanamide has a molecular weight of 583.52 g/mol, XLogP of 3.68, 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-cyclopentylpropanamide is sourced from PubChem (CID 133196404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).