[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 2-[4-(difluoromethylsulfanyl)anilino]benzoate

C25H22F2N2O5S — CID 2103688

About [(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 2-[4-(difluoromethylsulfanyl)anilino]benzoate

[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 2-[4-(difluoromethylsulfanyl)anilino]benzoate (PubChem CID 2103688) has the molecular formula C25H22F2N2O5S and a molecular weight of 500.52 g/mol. Its IUPAC name is [(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 2-[4-(difluoromethylsulfanyl)anilino]benzoate.

Molecular Properties

• Compound Name: [(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 2-[4-(difluoromethylsulfanyl)anilino]benzoate
• PubChem CID: 2103688
• Molecular Formula: C25H22F2N2O5S
• Molecular Weight: 500.52 g/mol
• Exact Mass: 500.12
• IUPAC Name: [(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 2-[4-(difluoromethylsulfanyl)anilino]benzoate
• SMILES: C[C@H](OC(=O)c1ccccc1Nc1ccc(SC(F)F)cc1)C(=O)Nc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C25H22F2N2O5S/c1-15(23(30)29-17-8-11-21-22(14-17)33-13-12-32-21)34-24(31)19-4-2-3-5-20(19)28-16-6-9-18(10-7-16)35-25(26)27/h2-11,14-15,25,28H,12-13H2,1H3,(H,29,30)/t15-/m0/s1
• InChIKey: BPZSAMVVRNIEAD-HNNXBMFYSA-N
• XLogP: 5.70
• TPSA: 85.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.52
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 2-[4-(difluoromethylsulfanyl)anilino]benzoate?

The IUPAC name of [(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 2-[4-(difluoromethylsulfanyl)anilino]benzoate (CID 2103688) is [(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 2-[4-(difluoromethylsulfanyl)anilino]benzoate.

What is the SMILES notation for [(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 2-[4-(difluoromethylsulfanyl)anilino]benzoate?

The canonical SMILES for [(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 2-[4-(difluoromethylsulfanyl)anilino]benzoate is C[C@H](OC(=O)c1ccccc1Nc1ccc(SC(F)F)cc1)C(=O)Nc1ccc2c(c1)OCCO2.

What is the InChIKey of [(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 2-[4-(difluoromethylsulfanyl)anilino]benzoate?

The InChIKey is BPZSAMVVRNIEAD-HNNXBMFYSA-N. The full InChI is InChI=1S/C25H22F2N2O5S/c1-15(23(30)29-17-8-11-21-22(14-17)33-13-12-32-21)34-24(31)19-4-2-3-5-20(19)28-16-6-9-18(10-7-16)35-25(26)27/h2-11,14-15,25,28H,12-13H2,1H3,(H,29,30)/t15-/m0/s1.

What are the key properties of [(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 2-[4-(difluoromethylsulfanyl)anilino]benzoate?

[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 2-[4-(difluoromethylsulfanyl)anilino]benzoate has a molecular weight of 500.52 g/mol, XLogP of 5.70, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 2-[4-(difluoromethylsulfanyl)anilino]benzoate is sourced from PubChem (CID 2103688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).