(E)-3-amino-2-[3-(dimethylcarbamoyl)-2-hydroxy-4-(trifluoromethyl)anilino]-3-[(1R)-1-(5-methylfuran-2-yl)propyl]iminoprop-1-ene-1-sulfinic acid

C21H25F3N4O5S — CID 147335893

About (E)-3-amino-2-[3-(dimethylcarbamoyl)-2-hydroxy-4-(trifluoromethyl)anilino]-3-[(1R)-1-(5-methylfuran-2-yl)propyl]iminoprop-1-ene-1-sulfinic acid

(E)-3-amino-2-[3-(dimethylcarbamoyl)-2-hydroxy-4-(trifluoromethyl)anilino]-3-[(1R)-1-(5-methylfuran-2-yl)propyl]iminoprop-1-ene-1-sulfinic acid (PubChem CID 147335893) has the molecular formula C21H25F3N4O5S and a molecular weight of 502.52 g/mol. Its IUPAC name is (E)-3-amino-2-[3-(dimethylcarbamoyl)-2-hydroxy-4-(trifluoromethyl)anilino]-3-[(1R)-1-(5-methylfuran-2-yl)propyl]iminoprop-1-ene-1-sulfinic acid.

Molecular Properties

• Compound Name: (E)-3-amino-2-[3-(dimethylcarbamoyl)-2-hydroxy-4-(trifluoromethyl)anilino]-3-[(1R)-1-(5-methylfuran-2-yl)propyl]iminoprop-1-ene-1-sulfinic acid
• PubChem CID: 147335893
• Molecular Formula: C21H25F3N4O5S
• Molecular Weight: 502.52 g/mol
• Exact Mass: 502.15
• IUPAC Name: (E)-3-amino-2-[3-(dimethylcarbamoyl)-2-hydroxy-4-(trifluoromethyl)anilino]-3-[(1R)-1-(5-methylfuran-2-yl)propyl]iminoprop-1-ene-1-sulfinic acid
• SMILES: CC[C@@H](/N=C(N)/C(=C\S(=O)O)Nc1ccc(C(F)(F)F)c(C(=O)N(C)C)c1O)c1ccc(C)o1
• InChI: InChI=1S/C21H25F3N4O5S/c1-5-13(16-9-6-11(2)33-16)27-19(25)15(10-34(31)32)26-14-8-7-12(21(22,23)24)17(18(14)29)20(30)28(3)4/h6-10,13,26,29H,5H2,1-4H3,(H2,25,27)(H,31,32)/b15-10+/t13-/m1/s1
• InChIKey: DCOAAUXIPWDWAS-QQFZQELXSA-N
• XLogP: 4.00
• TPSA: 141.39 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.52
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-3-amino-2-[3-(dimethylcarbamoyl)-2-hydroxy-4-(trifluoromethyl)anilino]-3-[(1R)-1-(5-methylfuran-2-yl)propyl]iminoprop-1-ene-1-sulfinic acid?

The IUPAC name of (E)-3-amino-2-[3-(dimethylcarbamoyl)-2-hydroxy-4-(trifluoromethyl)anilino]-3-[(1R)-1-(5-methylfuran-2-yl)propyl]iminoprop-1-ene-1-sulfinic acid (CID 147335893) is (E)-3-amino-2-[3-(dimethylcarbamoyl)-2-hydroxy-4-(trifluoromethyl)anilino]-3-[(1R)-1-(5-methylfuran-2-yl)propyl]iminoprop-1-ene-1-sulfinic acid.

What is the SMILES notation for (E)-3-amino-2-[3-(dimethylcarbamoyl)-2-hydroxy-4-(trifluoromethyl)anilino]-3-[(1R)-1-(5-methylfuran-2-yl)propyl]iminoprop-1-ene-1-sulfinic acid?

The canonical SMILES for (E)-3-amino-2-[3-(dimethylcarbamoyl)-2-hydroxy-4-(trifluoromethyl)anilino]-3-[(1R)-1-(5-methylfuran-2-yl)propyl]iminoprop-1-ene-1-sulfinic acid is CC[C@@H](/N=C(N)/C(=C\S(=O)O)Nc1ccc(C(F)(F)F)c(C(=O)N(C)C)c1O)c1ccc(C)o1.

What is the InChIKey of (E)-3-amino-2-[3-(dimethylcarbamoyl)-2-hydroxy-4-(trifluoromethyl)anilino]-3-[(1R)-1-(5-methylfuran-2-yl)propyl]iminoprop-1-ene-1-sulfinic acid?

The InChIKey is DCOAAUXIPWDWAS-QQFZQELXSA-N. The full InChI is InChI=1S/C21H25F3N4O5S/c1-5-13(16-9-6-11(2)33-16)27-19(25)15(10-34(31)32)26-14-8-7-12(21(22,23)24)17(18(14)29)20(30)28(3)4/h6-10,13,26,29H,5H2,1-4H3,(H2,25,27)(H,31,32)/b15-10+/t13-/m1/s1.

What are the key properties of (E)-3-amino-2-[3-(dimethylcarbamoyl)-2-hydroxy-4-(trifluoromethyl)anilino]-3-[(1R)-1-(5-methylfuran-2-yl)propyl]iminoprop-1-ene-1-sulfinic acid?

(E)-3-amino-2-[3-(dimethylcarbamoyl)-2-hydroxy-4-(trifluoromethyl)anilino]-3-[(1R)-1-(5-methylfuran-2-yl)propyl]iminoprop-1-ene-1-sulfinic acid has a molecular weight of 502.52 g/mol, XLogP of 4.00, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-amino-2-[3-(dimethylcarbamoyl)-2-hydroxy-4-(trifluoromethyl)anilino]-3-[(1R)-1-(5-methylfuran-2-yl)propyl]iminoprop-1-ene-1-sulfinic acid is sourced from PubChem (CID 147335893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).