(2R)-2-[(4-bromophenyl)methyl-[2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetyl]amino]-N-(2-methylpropyl)propanamide

C30H33BrFN3O6S — CID 100734047

About (2R)-2-[(4-bromophenyl)methyl-[2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetyl]amino]-N-(2-methylpropyl)propanamide

(2R)-2-[(4-bromophenyl)methyl-[2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetyl]amino]-N-(2-methylpropyl)propanamide (PubChem CID 100734047) has the molecular formula C30H33BrFN3O6S and a molecular weight of 662.58 g/mol. Its IUPAC name is (2R)-2-[(4-bromophenyl)methyl-[2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetyl]amino]-N-(2-methylpropyl)propanamide.

Molecular Properties

• Compound Name: (2R)-2-[(4-bromophenyl)methyl-[2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetyl]amino]-N-(2-methylpropyl)propanamide
• PubChem CID: 100734047
• Molecular Formula: C30H33BrFN3O6S
• Molecular Weight: 662.58 g/mol
• Exact Mass: 661.13
• IUPAC Name: (2R)-2-[(4-bromophenyl)methyl-[2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-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)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C30H33BrFN3O6S/c1-20(2)17-33-30(37)21(3)34(18-22-4-6-23(31)7-5-22)29(36)19-35(25-10-8-24(32)9-11-25)42(38,39)26-12-13-27-28(16-26)41-15-14-40-27/h4-13,16,20-21H,14-15,17-19H2,1-3H3,(H,33,37)/t21-/m1/s1
• InChIKey: AWHAFKCLVKETSB-OAQYLSRUSA-N
• XLogP: 4.74
• TPSA: 105.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	662.58
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(4-bromophenyl)methyl-[2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetyl]amino]-N-(2-methylpropyl)propanamide?

The IUPAC name of (2R)-2-[(4-bromophenyl)methyl-[2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetyl]amino]-N-(2-methylpropyl)propanamide (CID 100734047) is (2R)-2-[(4-bromophenyl)methyl-[2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetyl]amino]-N-(2-methylpropyl)propanamide.

What is the SMILES notation for (2R)-2-[(4-bromophenyl)methyl-[2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetyl]amino]-N-(2-methylpropyl)propanamide?

The canonical SMILES for (2R)-2-[(4-bromophenyl)methyl-[2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-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)c1ccc2c(c1)OCCO2.

What is the InChIKey of (2R)-2-[(4-bromophenyl)methyl-[2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetyl]amino]-N-(2-methylpropyl)propanamide?

The InChIKey is AWHAFKCLVKETSB-OAQYLSRUSA-N. The full InChI is InChI=1S/C30H33BrFN3O6S/c1-20(2)17-33-30(37)21(3)34(18-22-4-6-23(31)7-5-22)29(36)19-35(25-10-8-24(32)9-11-25)42(38,39)26-12-13-27-28(16-26)41-15-14-40-27/h4-13,16,20-21H,14-15,17-19H2,1-3H3,(H,33,37)/t21-/m1/s1.

What are the key properties of (2R)-2-[(4-bromophenyl)methyl-[2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetyl]amino]-N-(2-methylpropyl)propanamide?

(2R)-2-[(4-bromophenyl)methyl-[2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetyl]amino]-N-(2-methylpropyl)propanamide has a molecular weight of 662.58 g/mol, XLogP of 4.74, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[(4-bromophenyl)methyl-[2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetyl]amino]-N-(2-methylpropyl)propanamide is sourced from PubChem (CID 100734047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).