4-[[2-[[(R)-cyclopropyl-(4-propan-2-ylfuran-2-yl)methyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-3-hydroxy-N,N-dimethylthiophene-2-sulfonamide

C21H25N3O6S2 — CID 58736044

About 4-[[2-[[(R)-cyclopropyl-(4-propan-2-ylfuran-2-yl)methyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-3-hydroxy-N,N-dimethylthiophene-2-sulfonamide

4-[[2-[[(R)-cyclopropyl-(4-propan-2-ylfuran-2-yl)methyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-3-hydroxy-N,N-dimethylthiophene-2-sulfonamide (PubChem CID 58736044) has the molecular formula C21H25N3O6S2 and a molecular weight of 479.58 g/mol. Its IUPAC name is 4-[[2-[[(R)-cyclopropyl-(4-propan-2-ylfuran-2-yl)methyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-3-hydroxy-N,N-dimethylthiophene-2-sulfonamide.

Molecular Properties

• Compound Name: 4-[[2-[[(R)-cyclopropyl-(4-propan-2-ylfuran-2-yl)methyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-3-hydroxy-N,N-dimethylthiophene-2-sulfonamide
• PubChem CID: 58736044
• Molecular Formula: C21H25N3O6S2
• Molecular Weight: 479.58 g/mol
• Exact Mass: 479.12
• IUPAC Name: 4-[[2-[[(R)-cyclopropyl-(4-propan-2-ylfuran-2-yl)methyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-3-hydroxy-N,N-dimethylthiophene-2-sulfonamide
• SMILES: CC(C)c1coc([C@H](Nc2c(Nc3csc(S(=O)(=O)N(C)C)c3O)c(=O)c2=O)C2CC2)c1
• InChI: InChI=1S/C21H25N3O6S2/c1-10(2)12-7-14(30-8-12)15(11-5-6-11)23-17-16(19(26)20(17)27)22-13-9-31-21(18(13)25)32(28,29)24(3)4/h7-11,15,22-23,25H,5-6H2,1-4H3/t15-/m1/s1
• InChIKey: QZVSVKJPEZUJOT-OAHLLOKOSA-N
• XLogP: 3.32
• TPSA: 128.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	479.58
LogP ≤ 5	3.32
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-[[(R)-cyclopropyl-(4-propan-2-ylfuran-2-yl)methyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-3-hydroxy-N,N-dimethylthiophene-2-sulfonamide?

The IUPAC name of 4-[[2-[[(R)-cyclopropyl-(4-propan-2-ylfuran-2-yl)methyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-3-hydroxy-N,N-dimethylthiophene-2-sulfonamide (CID 58736044) is 4-[[2-[[(R)-cyclopropyl-(4-propan-2-ylfuran-2-yl)methyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-3-hydroxy-N,N-dimethylthiophene-2-sulfonamide.

What is the SMILES notation for 4-[[2-[[(R)-cyclopropyl-(4-propan-2-ylfuran-2-yl)methyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-3-hydroxy-N,N-dimethylthiophene-2-sulfonamide?

The canonical SMILES for 4-[[2-[[(R)-cyclopropyl-(4-propan-2-ylfuran-2-yl)methyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-3-hydroxy-N,N-dimethylthiophene-2-sulfonamide is CC(C)c1coc([C@H](Nc2c(Nc3csc(S(=O)(=O)N(C)C)c3O)c(=O)c2=O)C2CC2)c1.

What is the InChIKey of 4-[[2-[[(R)-cyclopropyl-(4-propan-2-ylfuran-2-yl)methyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-3-hydroxy-N,N-dimethylthiophene-2-sulfonamide?

The InChIKey is QZVSVKJPEZUJOT-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H25N3O6S2/c1-10(2)12-7-14(30-8-12)15(11-5-6-11)23-17-16(19(26)20(17)27)22-13-9-31-21(18(13)25)32(28,29)24(3)4/h7-11,15,22-23,25H,5-6H2,1-4H3/t15-/m1/s1.

What are the key properties of 4-[[2-[[(R)-cyclopropyl-(4-propan-2-ylfuran-2-yl)methyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-3-hydroxy-N,N-dimethylthiophene-2-sulfonamide?

4-[[2-[[(R)-cyclopropyl-(4-propan-2-ylfuran-2-yl)methyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-3-hydroxy-N,N-dimethylthiophene-2-sulfonamide has a molecular weight of 479.58 g/mol, XLogP of 3.32, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-[[(R)-cyclopropyl-(4-propan-2-ylfuran-2-yl)methyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-3-hydroxy-N,N-dimethylthiophene-2-sulfonamide is sourced from PubChem (CID 58736044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).