methyl (2S)-3-[(5-chlorothiophene-2-carbonyl)amino]-2-[[2-(difluoromethoxy)-3-(2-oxopiperidin-1-yl)phenyl]sulfonylamino]propanoate

C21H22ClF2N3O7S2 — CID 67155462

About methyl (2S)-3-[(5-chlorothiophene-2-carbonyl)amino]-2-[[2-(difluoromethoxy)-3-(2-oxopiperidin-1-yl)phenyl]sulfonylamino]propanoate

methyl (2S)-3-[(5-chlorothiophene-2-carbonyl)amino]-2-[[2-(difluoromethoxy)-3-(2-oxopiperidin-1-yl)phenyl]sulfonylamino]propanoate (PubChem CID 67155462) has the molecular formula C21H22ClF2N3O7S2 and a molecular weight of 566.00 g/mol. Its IUPAC name is methyl (2S)-3-[(5-chlorothiophene-2-carbonyl)amino]-2-[[2-(difluoromethoxy)-3-(2-oxopiperidin-1-yl)phenyl]sulfonylamino]propanoate.

Molecular Properties

• Compound Name: methyl (2S)-3-[(5-chlorothiophene-2-carbonyl)amino]-2-[[2-(difluoromethoxy)-3-(2-oxopiperidin-1-yl)phenyl]sulfonylamino]propanoate
• PubChem CID: 67155462
• Molecular Formula: C21H22ClF2N3O7S2
• Molecular Weight: 566.00 g/mol
• Exact Mass: 565.06
• IUPAC Name: methyl (2S)-3-[(5-chlorothiophene-2-carbonyl)amino]-2-[[2-(difluoromethoxy)-3-(2-oxopiperidin-1-yl)phenyl]sulfonylamino]propanoate
• SMILES: COC(=O)[C@H](CNC(=O)c1ccc(Cl)s1)NS(=O)(=O)c1cccc(N2CCCCC2=O)c1OC(F)F
• InChI: InChI=1S/C21H22ClF2N3O7S2/c1-33-20(30)12(11-25-19(29)14-8-9-16(22)35-14)26-36(31,32)15-6-4-5-13(18(15)34-21(23)24)27-10-3-2-7-17(27)28/h4-6,8-9,12,21,26H,2-3,7,10-11H2,1H3,(H,25,29)/t12-/m0/s1
• InChIKey: VFICFJFKULEHJT-LBPRGKRZSA-N
• XLogP: 2.77
• TPSA: 131.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.00
LogP ≤ 5	2.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-[(5-chlorothiophene-2-carbonyl)amino]-2-[[2-(difluoromethoxy)-3-(2-oxopiperidin-1-yl)phenyl]sulfonylamino]propanoate?

The IUPAC name of methyl (2S)-3-[(5-chlorothiophene-2-carbonyl)amino]-2-[[2-(difluoromethoxy)-3-(2-oxopiperidin-1-yl)phenyl]sulfonylamino]propanoate (CID 67155462) is methyl (2S)-3-[(5-chlorothiophene-2-carbonyl)amino]-2-[[2-(difluoromethoxy)-3-(2-oxopiperidin-1-yl)phenyl]sulfonylamino]propanoate.

What is the SMILES notation for methyl (2S)-3-[(5-chlorothiophene-2-carbonyl)amino]-2-[[2-(difluoromethoxy)-3-(2-oxopiperidin-1-yl)phenyl]sulfonylamino]propanoate?

The canonical SMILES for methyl (2S)-3-[(5-chlorothiophene-2-carbonyl)amino]-2-[[2-(difluoromethoxy)-3-(2-oxopiperidin-1-yl)phenyl]sulfonylamino]propanoate is COC(=O)[C@H](CNC(=O)c1ccc(Cl)s1)NS(=O)(=O)c1cccc(N2CCCCC2=O)c1OC(F)F.

What is the InChIKey of methyl (2S)-3-[(5-chlorothiophene-2-carbonyl)amino]-2-[[2-(difluoromethoxy)-3-(2-oxopiperidin-1-yl)phenyl]sulfonylamino]propanoate?

The InChIKey is VFICFJFKULEHJT-LBPRGKRZSA-N. The full InChI is InChI=1S/C21H22ClF2N3O7S2/c1-33-20(30)12(11-25-19(29)14-8-9-16(22)35-14)26-36(31,32)15-6-4-5-13(18(15)34-21(23)24)27-10-3-2-7-17(27)28/h4-6,8-9,12,21,26H,2-3,7,10-11H2,1H3,(H,25,29)/t12-/m0/s1.

What are the key properties of methyl (2S)-3-[(5-chlorothiophene-2-carbonyl)amino]-2-[[2-(difluoromethoxy)-3-(2-oxopiperidin-1-yl)phenyl]sulfonylamino]propanoate?

methyl (2S)-3-[(5-chlorothiophene-2-carbonyl)amino]-2-[[2-(difluoromethoxy)-3-(2-oxopiperidin-1-yl)phenyl]sulfonylamino]propanoate has a molecular weight of 566.00 g/mol, XLogP of 2.77, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-3-[(5-chlorothiophene-2-carbonyl)amino]-2-[[2-(difluoromethoxy)-3-(2-oxopiperidin-1-yl)phenyl]sulfonylamino]propanoate is sourced from PubChem (CID 67155462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).