4-[[2-[[(1S)-2,2-difluoro-1-(5-methylfuran-2-yl)propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-3-hydroxy-N,N-dimethylthiophene-2-sulfonamide

C18H19F2N3O6S2 — CID 58736027

About 4-[[2-[[(1S)-2,2-difluoro-1-(5-methylfuran-2-yl)propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-3-hydroxy-N,N-dimethylthiophene-2-sulfonamide

4-[[2-[[(1S)-2,2-difluoro-1-(5-methylfuran-2-yl)propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-3-hydroxy-N,N-dimethylthiophene-2-sulfonamide (PubChem CID 58736027) has the molecular formula C18H19F2N3O6S2 and a molecular weight of 475.50 g/mol. Its IUPAC name is 4-[[2-[[(1S)-2,2-difluoro-1-(5-methylfuran-2-yl)propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-3-hydroxy-N,N-dimethylthiophene-2-sulfonamide.

Molecular Properties

• Compound Name: 4-[[2-[[(1S)-2,2-difluoro-1-(5-methylfuran-2-yl)propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-3-hydroxy-N,N-dimethylthiophene-2-sulfonamide
• PubChem CID: 58736027
• Molecular Formula: C18H19F2N3O6S2
• Molecular Weight: 475.50 g/mol
• Exact Mass: 475.07
• IUPAC Name: 4-[[2-[[(1S)-2,2-difluoro-1-(5-methylfuran-2-yl)propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-3-hydroxy-N,N-dimethylthiophene-2-sulfonamide
• SMILES: Cc1ccc([C@H](Nc2c(Nc3csc(S(=O)(=O)N(C)C)c3O)c(=O)c2=O)C(C)(F)F)o1
• InChI: InChI=1S/C18H19F2N3O6S2/c1-8-5-6-10(29-8)16(18(2,19)20)22-12-11(14(25)15(12)26)21-9-7-30-17(13(9)24)31(27,28)23(3)4/h5-7,16,21-22,24H,1-4H3/t16-/m0/s1
• InChIKey: RNMMZFNFLRYKIB-INIZCTEOSA-N
• XLogP: 2.75
• TPSA: 128.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	475.50
LogP ≤ 5	2.75
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiophene_hydroxy(28)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[[(1S)-2,2-difluoro-1-(5-methylfuran-2-yl)propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-3-hydroxy-N,N-dimethylthiophene-2-sulfonamide?

The IUPAC name of 4-[[2-[[(1S)-2,2-difluoro-1-(5-methylfuran-2-yl)propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-3-hydroxy-N,N-dimethylthiophene-2-sulfonamide (CID 58736027) is 4-[[2-[[(1S)-2,2-difluoro-1-(5-methylfuran-2-yl)propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-3-hydroxy-N,N-dimethylthiophene-2-sulfonamide.

What is the SMILES notation for 4-[[2-[[(1S)-2,2-difluoro-1-(5-methylfuran-2-yl)propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-3-hydroxy-N,N-dimethylthiophene-2-sulfonamide?

The canonical SMILES for 4-[[2-[[(1S)-2,2-difluoro-1-(5-methylfuran-2-yl)propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-3-hydroxy-N,N-dimethylthiophene-2-sulfonamide is Cc1ccc([C@H](Nc2c(Nc3csc(S(=O)(=O)N(C)C)c3O)c(=O)c2=O)C(C)(F)F)o1.

What is the InChIKey of 4-[[2-[[(1S)-2,2-difluoro-1-(5-methylfuran-2-yl)propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-3-hydroxy-N,N-dimethylthiophene-2-sulfonamide?

The InChIKey is RNMMZFNFLRYKIB-INIZCTEOSA-N. The full InChI is InChI=1S/C18H19F2N3O6S2/c1-8-5-6-10(29-8)16(18(2,19)20)22-12-11(14(25)15(12)26)21-9-7-30-17(13(9)24)31(27,28)23(3)4/h5-7,16,21-22,24H,1-4H3/t16-/m0/s1.

What are the key properties of 4-[[2-[[(1S)-2,2-difluoro-1-(5-methylfuran-2-yl)propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-3-hydroxy-N,N-dimethylthiophene-2-sulfonamide?

4-[[2-[[(1S)-2,2-difluoro-1-(5-methylfuran-2-yl)propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-3-hydroxy-N,N-dimethylthiophene-2-sulfonamide has a molecular weight of 475.50 g/mol, XLogP of 2.75, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-[[(1S)-2,2-difluoro-1-(5-methylfuran-2-yl)propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-3-hydroxy-N,N-dimethylthiophene-2-sulfonamide is sourced from PubChem (CID 58736027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).