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

C30H34FN3O7S — CID 100526740

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

(2R)-2-[[2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propylpropanamide (PubChem CID 100526740) has the molecular formula C30H34FN3O7S and a molecular weight of 599.68 g/mol. Its IUPAC name is (2R)-2-[[2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propylpropanamide.

Molecular Properties

• Compound Name: (2R)-2-[[2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propylpropanamide
• PubChem CID: 100526740
• Molecular Formula: C30H34FN3O7S
• Molecular Weight: 599.68 g/mol
• Exact Mass: 599.21
• IUPAC Name: (2R)-2-[[2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propylpropanamide
• SMILES: CCCNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C30H34FN3O7S/c1-4-15-32-30(36)21(2)33(19-22-5-11-25(39-3)12-6-22)29(35)20-34(24-9-7-23(31)8-10-24)42(37,38)26-13-14-27-28(18-26)41-17-16-40-27/h5-14,18,21H,4,15-17,19-20H2,1-3H3,(H,32,36)/t21-/m1/s1
• InChIKey: DXDALWYNDPMNLA-OAQYLSRUSA-N
• XLogP: 3.74
• TPSA: 114.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	599.68
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (2R)-2-[[2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propylpropanamide (CID 100526740) is (2R)-2-[[2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propylpropanamide.

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

The canonical SMILES for (2R)-2-[[2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propylpropanamide is CCCNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc2c(c1)OCCO2.

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

The InChIKey is DXDALWYNDPMNLA-OAQYLSRUSA-N. The full InChI is InChI=1S/C30H34FN3O7S/c1-4-15-32-30(36)21(2)33(19-22-5-11-25(39-3)12-6-22)29(35)20-34(24-9-7-23(31)8-10-24)42(37,38)26-13-14-27-28(18-26)41-17-16-40-27/h5-14,18,21H,4,15-17,19-20H2,1-3H3,(H,32,36)/t21-/m1/s1.

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

(2R)-2-[[2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propylpropanamide has a molecular weight of 599.68 g/mol, XLogP of 3.74, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propylpropanamide is sourced from PubChem (CID 100526740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).