ethyl 2-(butanoylamino)-2-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]anilino]-3,3,3-trifluoropropanoate

C21H26F3N5O5S — CID 537712

About ethyl 2-(butanoylamino)-2-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]anilino]-3,3,3-trifluoropropanoate

ethyl 2-(butanoylamino)-2-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]anilino]-3,3,3-trifluoropropanoate (PubChem CID 537712) has the molecular formula C21H26F3N5O5S and a molecular weight of 517.53 g/mol. Its IUPAC name is ethyl 2-(butanoylamino)-2-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]anilino]-3,3,3-trifluoropropanoate.

Molecular Properties

• Compound Name: ethyl 2-(butanoylamino)-2-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]anilino]-3,3,3-trifluoropropanoate
• PubChem CID: 537712
• Molecular Formula: C21H26F3N5O5S
• Molecular Weight: 517.53 g/mol
• Exact Mass: 517.16
• IUPAC Name: ethyl 2-(butanoylamino)-2-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]anilino]-3,3,3-trifluoropropanoate
• SMILES: CCCC(=O)NC(Nc1ccc(S(=O)(=O)Nc2nc(C)cc(C)n2)cc1)(C(=O)OCC)C(F)(F)F
• InChI: InChI=1S/C21H26F3N5O5S/c1-5-7-17(30)28-20(21(22,23)24,18(31)34-6-2)27-15-8-10-16(11-9-15)35(32,33)29-19-25-13(3)12-14(4)26-19/h8-12,27H,5-7H2,1-4H3,(H,28,30)(H,25,26,29)
• InChIKey: QTMNUZQFEQGWIG-UHFFFAOYSA-N
• XLogP: 3.04
• TPSA: 139.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.53
LogP ≤ 5	3.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(butanoylamino)-2-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]anilino]-3,3,3-trifluoropropanoate?

The IUPAC name of ethyl 2-(butanoylamino)-2-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]anilino]-3,3,3-trifluoropropanoate (CID 537712) is ethyl 2-(butanoylamino)-2-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]anilino]-3,3,3-trifluoropropanoate.

What is the SMILES notation for ethyl 2-(butanoylamino)-2-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]anilino]-3,3,3-trifluoropropanoate?

The canonical SMILES for ethyl 2-(butanoylamino)-2-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]anilino]-3,3,3-trifluoropropanoate is CCCC(=O)NC(Nc1ccc(S(=O)(=O)Nc2nc(C)cc(C)n2)cc1)(C(=O)OCC)C(F)(F)F.

What is the InChIKey of ethyl 2-(butanoylamino)-2-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]anilino]-3,3,3-trifluoropropanoate?

The InChIKey is QTMNUZQFEQGWIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F3N5O5S/c1-5-7-17(30)28-20(21(22,23)24,18(31)34-6-2)27-15-8-10-16(11-9-15)35(32,33)29-19-25-13(3)12-14(4)26-19/h8-12,27H,5-7H2,1-4H3,(H,28,30)(H,25,26,29).

What are the key properties of ethyl 2-(butanoylamino)-2-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]anilino]-3,3,3-trifluoropropanoate?

ethyl 2-(butanoylamino)-2-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]anilino]-3,3,3-trifluoropropanoate has a molecular weight of 517.53 g/mol, XLogP of 3.04, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-(butanoylamino)-2-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]anilino]-3,3,3-trifluoropropanoate is sourced from PubChem (CID 537712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).