(2S)-2-[(4-bromophenyl)methyl-[2-[N-(dimethylsulfamoyl)-4-fluoroanilino]acetyl]amino]-N-(2-methylpropyl)propanamide

C24H32BrFN4O4S — CID 100734853

About (2S)-2-[(4-bromophenyl)methyl-[2-[N-(dimethylsulfamoyl)-4-fluoroanilino]acetyl]amino]-N-(2-methylpropyl)propanamide

(2S)-2-[(4-bromophenyl)methyl-[2-[N-(dimethylsulfamoyl)-4-fluoroanilino]acetyl]amino]-N-(2-methylpropyl)propanamide (PubChem CID 100734853) has the molecular formula C24H32BrFN4O4S and a molecular weight of 571.51 g/mol. Its IUPAC name is (2S)-2-[(4-bromophenyl)methyl-[2-[N-(dimethylsulfamoyl)-4-fluoroanilino]acetyl]amino]-N-(2-methylpropyl)propanamide.

Molecular Properties

• Compound Name: (2S)-2-[(4-bromophenyl)methyl-[2-[N-(dimethylsulfamoyl)-4-fluoroanilino]acetyl]amino]-N-(2-methylpropyl)propanamide
• PubChem CID: 100734853
• Molecular Formula: C24H32BrFN4O4S
• Molecular Weight: 571.51 g/mol
• Exact Mass: 570.13
• IUPAC Name: (2S)-2-[(4-bromophenyl)methyl-[2-[N-(dimethylsulfamoyl)-4-fluoroanilino]acetyl]amino]-N-(2-methylpropyl)propanamide
• SMILES: CC(C)CNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C
• InChI: InChI=1S/C24H32BrFN4O4S/c1-17(2)14-27-24(32)18(3)29(15-19-6-8-20(25)9-7-19)23(31)16-30(35(33,34)28(4)5)22-12-10-21(26)11-13-22/h6-13,17-18H,14-16H2,1-5H3,(H,27,32)/t18-/m0/s1
• InChIKey: WCTMMQYXPIAOMV-SFHVURJKSA-N
• XLogP: 3.39
• TPSA: 90.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.51
LogP ≤ 5	3.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-bromophenyl)methyl-[2-[N-(dimethylsulfamoyl)-4-fluoroanilino]acetyl]amino]-N-(2-methylpropyl)propanamide?

The IUPAC name of (2S)-2-[(4-bromophenyl)methyl-[2-[N-(dimethylsulfamoyl)-4-fluoroanilino]acetyl]amino]-N-(2-methylpropyl)propanamide (CID 100734853) is (2S)-2-[(4-bromophenyl)methyl-[2-[N-(dimethylsulfamoyl)-4-fluoroanilino]acetyl]amino]-N-(2-methylpropyl)propanamide.

What is the SMILES notation for (2S)-2-[(4-bromophenyl)methyl-[2-[N-(dimethylsulfamoyl)-4-fluoroanilino]acetyl]amino]-N-(2-methylpropyl)propanamide?

The canonical SMILES for (2S)-2-[(4-bromophenyl)methyl-[2-[N-(dimethylsulfamoyl)-4-fluoroanilino]acetyl]amino]-N-(2-methylpropyl)propanamide is CC(C)CNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C.

What is the InChIKey of (2S)-2-[(4-bromophenyl)methyl-[2-[N-(dimethylsulfamoyl)-4-fluoroanilino]acetyl]amino]-N-(2-methylpropyl)propanamide?

The InChIKey is WCTMMQYXPIAOMV-SFHVURJKSA-N. The full InChI is InChI=1S/C24H32BrFN4O4S/c1-17(2)14-27-24(32)18(3)29(15-19-6-8-20(25)9-7-19)23(31)16-30(35(33,34)28(4)5)22-12-10-21(26)11-13-22/h6-13,17-18H,14-16H2,1-5H3,(H,27,32)/t18-/m0/s1.

What are the key properties of (2S)-2-[(4-bromophenyl)methyl-[2-[N-(dimethylsulfamoyl)-4-fluoroanilino]acetyl]amino]-N-(2-methylpropyl)propanamide?

(2S)-2-[(4-bromophenyl)methyl-[2-[N-(dimethylsulfamoyl)-4-fluoroanilino]acetyl]amino]-N-(2-methylpropyl)propanamide has a molecular weight of 571.51 g/mol, XLogP of 3.39, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(4-bromophenyl)methyl-[2-[N-(dimethylsulfamoyl)-4-fluoroanilino]acetyl]amino]-N-(2-methylpropyl)propanamide is sourced from PubChem (CID 100734853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).