N-tert-butyl-2-[[2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide

C37H40FN3O6S — CID 133147602

About N-tert-butyl-2-[[2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide

N-tert-butyl-2-[[2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide (PubChem CID 133147602) has the molecular formula C37H40FN3O6S and a molecular weight of 673.81 g/mol. Its IUPAC name is N-tert-butyl-2-[[2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide.

Molecular Properties

• Compound Name: N-tert-butyl-2-[[2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide
• PubChem CID: 133147602
• Molecular Formula: C37H40FN3O6S
• Molecular Weight: 673.81 g/mol
• Exact Mass: 673.26
• IUPAC Name: N-tert-butyl-2-[[2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide
• SMILES: Cc1ccc(CN(C(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2ccc3c(c2)OCCO3)C(Cc2ccccc2)C(=O)NC(C)(C)C)cc1
• InChI: InChI=1S/C37H40FN3O6S/c1-26-10-12-28(13-11-26)24-40(32(36(43)39-37(2,3)4)22-27-8-6-5-7-9-27)35(42)25-41(30-16-14-29(38)15-17-30)48(44,45)31-18-19-33-34(23-31)47-21-20-46-33/h5-19,23,32H,20-22,24-25H2,1-4H3,(H,39,43)
• InChIKey: IPUVYGJCBAYXJZ-UHFFFAOYSA-N
• XLogP: 5.66
• TPSA: 105.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	673.81
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[[2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide?

The IUPAC name of N-tert-butyl-2-[[2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide (CID 133147602) is N-tert-butyl-2-[[2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide.

What is the SMILES notation for N-tert-butyl-2-[[2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide?

The canonical SMILES for N-tert-butyl-2-[[2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide is Cc1ccc(CN(C(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2ccc3c(c2)OCCO3)C(Cc2ccccc2)C(=O)NC(C)(C)C)cc1.

What is the InChIKey of N-tert-butyl-2-[[2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide?

The InChIKey is IPUVYGJCBAYXJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H40FN3O6S/c1-26-10-12-28(13-11-26)24-40(32(36(43)39-37(2,3)4)22-27-8-6-5-7-9-27)35(42)25-41(30-16-14-29(38)15-17-30)48(44,45)31-18-19-33-34(23-31)47-21-20-46-33/h5-19,23,32H,20-22,24-25H2,1-4H3,(H,39,43).

What are the key properties of N-tert-butyl-2-[[2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide?

N-tert-butyl-2-[[2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide has a molecular weight of 673.81 g/mol, XLogP of 5.66, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-tert-butyl-2-[[2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 133147602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).