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

C36H37ClFN3O6S — CID 133262760

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

N-tert-butyl-2-[(4-chlorophenyl)methyl-[2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetyl]amino]-3-phenylpropanamide (PubChem CID 133262760) has the molecular formula C36H37ClFN3O6S and a molecular weight of 694.23 g/mol. Its IUPAC name is N-tert-butyl-2-[(4-chlorophenyl)methyl-[2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetyl]amino]-3-phenylpropanamide.

Molecular Properties

• Compound Name: N-tert-butyl-2-[(4-chlorophenyl)methyl-[2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetyl]amino]-3-phenylpropanamide
• PubChem CID: 133262760
• Molecular Formula: C36H37ClFN3O6S
• Molecular Weight: 694.23 g/mol
• Exact Mass: 693.21
• IUPAC Name: N-tert-butyl-2-[(4-chlorophenyl)methyl-[2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetyl]amino]-3-phenylpropanamide
• SMILES: CC(C)(C)NC(=O)C(Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C36H37ClFN3O6S/c1-36(2,3)39-35(43)31(21-25-7-5-4-6-8-25)40(23-26-9-11-27(37)12-10-26)34(42)24-41(29-15-13-28(38)14-16-29)48(44,45)30-17-18-32-33(22-30)47-20-19-46-32/h4-18,22,31H,19-21,23-24H2,1-3H3,(H,39,43)
• InChIKey: NDZHIGVYOGABSD-UHFFFAOYSA-N
• XLogP: 6.00
• 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	694.23
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-tert-butyl-2-[(4-chlorophenyl)methyl-[2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetyl]amino]-3-phenylpropanamide (CID 133262760) is N-tert-butyl-2-[(4-chlorophenyl)methyl-[2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetyl]amino]-3-phenylpropanamide.

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

The canonical SMILES for N-tert-butyl-2-[(4-chlorophenyl)methyl-[2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetyl]amino]-3-phenylpropanamide is CC(C)(C)NC(=O)C(Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc2c(c1)OCCO2.

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

The InChIKey is NDZHIGVYOGABSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H37ClFN3O6S/c1-36(2,3)39-35(43)31(21-25-7-5-4-6-8-25)40(23-26-9-11-27(37)12-10-26)34(42)24-41(29-15-13-28(38)14-16-29)48(44,45)30-17-18-32-33(22-30)47-20-19-46-32/h4-18,22,31H,19-21,23-24H2,1-3H3,(H,39,43).

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

N-tert-butyl-2-[(4-chlorophenyl)methyl-[2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetyl]amino]-3-phenylpropanamide has a molecular weight of 694.23 g/mol, XLogP of 6.00, 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-[(4-chlorophenyl)methyl-[2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 133262760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).