2-hydroxy-N,N-dimethyl-3-[[3-[(1R)-1-(5-methylfuran-2-yl)propyl]imino-1,1-dioxo-5-sulfamoyl-1,2-thiazol-4-yl]amino]-6-(trifluoromethyl)benzamide

C21H24F3N5O7S2 — CID 135996485

About 2-hydroxy-N,N-dimethyl-3-[[3-[(1R)-1-(5-methylfuran-2-yl)propyl]imino-1,1-dioxo-5-sulfamoyl-1,2-thiazol-4-yl]amino]-6-(trifluoromethyl)benzamide

2-hydroxy-N,N-dimethyl-3-[[3-[(1R)-1-(5-methylfuran-2-yl)propyl]imino-1,1-dioxo-5-sulfamoyl-1,2-thiazol-4-yl]amino]-6-(trifluoromethyl)benzamide (PubChem CID 135996485) has the molecular formula C21H24F3N5O7S2 and a molecular weight of 579.58 g/mol. Its IUPAC name is 2-hydroxy-N,N-dimethyl-3-[[3-[(1R)-1-(5-methylfuran-2-yl)propyl]imino-1,1-dioxo-5-sulfamoyl-1,2-thiazol-4-yl]amino]-6-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: 2-hydroxy-N,N-dimethyl-3-[[3-[(1R)-1-(5-methylfuran-2-yl)propyl]imino-1,1-dioxo-5-sulfamoyl-1,2-thiazol-4-yl]amino]-6-(trifluoromethyl)benzamide
• PubChem CID: 135996485
• Molecular Formula: C21H24F3N5O7S2
• Molecular Weight: 579.58 g/mol
• Exact Mass: 579.11
• IUPAC Name: 2-hydroxy-N,N-dimethyl-3-[[3-[(1R)-1-(5-methylfuran-2-yl)propyl]imino-1,1-dioxo-5-sulfamoyl-1,2-thiazol-4-yl]amino]-6-(trifluoromethyl)benzamide
• SMILES: CC[C@@H](/N=C1\NS(=O)(=O)C(S(N)(=O)=O)=C1Nc1ccc(C(F)(F)F)c(C(=O)N(C)C)c1O)c1ccc(C)o1
• InChI: InChI=1S/C21H24F3N5O7S2/c1-5-12(14-9-6-10(2)36-14)27-18-16(20(37(25,32)33)38(34,35)28-18)26-13-8-7-11(21(22,23)24)15(17(13)30)19(31)29(3)4/h6-9,12,26,30H,5H2,1-4H3,(H,27,28)(H2,25,32,33)/t12-/m1/s1
• InChIKey: ITHKQSFBEJMIMS-GFCCVEGCSA-N
• XLogP: 2.37
• TPSA: 184.40 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.58
LogP ≤ 5	2.37
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-N,N-dimethyl-3-[[3-[(1R)-1-(5-methylfuran-2-yl)propyl]imino-1,1-dioxo-5-sulfamoyl-1,2-thiazol-4-yl]amino]-6-(trifluoromethyl)benzamide?

The IUPAC name of 2-hydroxy-N,N-dimethyl-3-[[3-[(1R)-1-(5-methylfuran-2-yl)propyl]imino-1,1-dioxo-5-sulfamoyl-1,2-thiazol-4-yl]amino]-6-(trifluoromethyl)benzamide (CID 135996485) is 2-hydroxy-N,N-dimethyl-3-[[3-[(1R)-1-(5-methylfuran-2-yl)propyl]imino-1,1-dioxo-5-sulfamoyl-1,2-thiazol-4-yl]amino]-6-(trifluoromethyl)benzamide.

What is the SMILES notation for 2-hydroxy-N,N-dimethyl-3-[[3-[(1R)-1-(5-methylfuran-2-yl)propyl]imino-1,1-dioxo-5-sulfamoyl-1,2-thiazol-4-yl]amino]-6-(trifluoromethyl)benzamide?

The canonical SMILES for 2-hydroxy-N,N-dimethyl-3-[[3-[(1R)-1-(5-methylfuran-2-yl)propyl]imino-1,1-dioxo-5-sulfamoyl-1,2-thiazol-4-yl]amino]-6-(trifluoromethyl)benzamide is CC[C@@H](/N=C1\NS(=O)(=O)C(S(N)(=O)=O)=C1Nc1ccc(C(F)(F)F)c(C(=O)N(C)C)c1O)c1ccc(C)o1.

What is the InChIKey of 2-hydroxy-N,N-dimethyl-3-[[3-[(1R)-1-(5-methylfuran-2-yl)propyl]imino-1,1-dioxo-5-sulfamoyl-1,2-thiazol-4-yl]amino]-6-(trifluoromethyl)benzamide?

The InChIKey is ITHKQSFBEJMIMS-GFCCVEGCSA-N. The full InChI is InChI=1S/C21H24F3N5O7S2/c1-5-12(14-9-6-10(2)36-14)27-18-16(20(37(25,32)33)38(34,35)28-18)26-13-8-7-11(21(22,23)24)15(17(13)30)19(31)29(3)4/h6-9,12,26,30H,5H2,1-4H3,(H,27,28)(H2,25,32,33)/t12-/m1/s1.

What are the key properties of 2-hydroxy-N,N-dimethyl-3-[[3-[(1R)-1-(5-methylfuran-2-yl)propyl]imino-1,1-dioxo-5-sulfamoyl-1,2-thiazol-4-yl]amino]-6-(trifluoromethyl)benzamide?

2-hydroxy-N,N-dimethyl-3-[[3-[(1R)-1-(5-methylfuran-2-yl)propyl]imino-1,1-dioxo-5-sulfamoyl-1,2-thiazol-4-yl]amino]-6-(trifluoromethyl)benzamide has a molecular weight of 579.58 g/mol, XLogP of 2.37, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-hydroxy-N,N-dimethyl-3-[[3-[(1R)-1-(5-methylfuran-2-yl)propyl]imino-1,1-dioxo-5-sulfamoyl-1,2-thiazol-4-yl]amino]-6-(trifluoromethyl)benzamide is sourced from PubChem (CID 135996485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).