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

C30H32Cl2FN3O6S — CID 132757586

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

N-tert-butyl-2-[(2,6-dichlorophenyl)methyl-[2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetyl]amino]propanamide (PubChem CID 132757586) has the molecular formula C30H32Cl2FN3O6S and a molecular weight of 652.57 g/mol. Its IUPAC name is N-tert-butyl-2-[(2,6-dichlorophenyl)methyl-[2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetyl]amino]propanamide.

Molecular Properties

• Compound Name: N-tert-butyl-2-[(2,6-dichlorophenyl)methyl-[2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetyl]amino]propanamide
• PubChem CID: 132757586
• Molecular Formula: C30H32Cl2FN3O6S
• Molecular Weight: 652.57 g/mol
• Exact Mass: 651.14
• IUPAC Name: N-tert-butyl-2-[(2,6-dichlorophenyl)methyl-[2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetyl]amino]propanamide
• SMILES: CC(C(=O)NC(C)(C)C)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C30H32Cl2FN3O6S/c1-19(29(38)34-30(2,3)4)35(17-23-24(31)6-5-7-25(23)32)28(37)18-36(21-10-8-20(33)9-11-21)43(39,40)22-12-13-26-27(16-22)42-15-14-41-26/h5-13,16,19H,14-15,17-18H2,1-4H3,(H,34,38)
• InChIKey: VGFJMZZBTYTKNN-UHFFFAOYSA-N
• XLogP: 5.43
• TPSA: 105.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.57
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-tert-butyl-2-[(2,6-dichlorophenyl)methyl-[2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetyl]amino]propanamide (CID 132757586) is N-tert-butyl-2-[(2,6-dichlorophenyl)methyl-[2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetyl]amino]propanamide.

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

The canonical SMILES for N-tert-butyl-2-[(2,6-dichlorophenyl)methyl-[2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetyl]amino]propanamide is CC(C(=O)NC(C)(C)C)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc2c(c1)OCCO2.

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

The InChIKey is VGFJMZZBTYTKNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32Cl2FN3O6S/c1-19(29(38)34-30(2,3)4)35(17-23-24(31)6-5-7-25(23)32)28(37)18-36(21-10-8-20(33)9-11-21)43(39,40)22-12-13-26-27(16-22)42-15-14-41-26/h5-13,16,19H,14-15,17-18H2,1-4H3,(H,34,38).

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

N-tert-butyl-2-[(2,6-dichlorophenyl)methyl-[2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetyl]amino]propanamide has a molecular weight of 652.57 g/mol, XLogP of 5.43, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-tert-butyl-2-[(2,6-dichlorophenyl)methyl-[2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetyl]amino]propanamide is sourced from PubChem (CID 132757586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).