4-amino-N-[(5S)-1,3-dimethyl-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzenesulfonamide

C15H14F3N5O5S — CID 41068380

About 4-amino-N-[(5S)-1,3-dimethyl-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzenesulfonamide

4-amino-N-[(5S)-1,3-dimethyl-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzenesulfonamide (PubChem CID 41068380) has the molecular formula C15H14F3N5O5S and a molecular weight of 433.37 g/mol. Its IUPAC name is 4-amino-N-[(5S)-1,3-dimethyl-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzenesulfonamide.

Molecular Properties

• Compound Name: 4-amino-N-[(5S)-1,3-dimethyl-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzenesulfonamide
• PubChem CID: 41068380
• Molecular Formula: C15H14F3N5O5S
• Molecular Weight: 433.37 g/mol
• Exact Mass: 433.07
• IUPAC Name: 4-amino-N-[(5S)-1,3-dimethyl-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzenesulfonamide
• SMILES: Cn1c2c(c(=O)n(C)c1=O)[C@@](NS(=O)(=O)c1ccc(N)cc1)(C(F)(F)F)C(=O)N2
• InChI: InChI=1S/C15H14F3N5O5S/c1-22-10-9(11(24)23(2)13(22)26)14(12(25)20-10,15(16,17)18)21-29(27,28)8-5-3-7(19)4-6-8/h3-6,21H,19H2,1-2H3,(H,20,25)/t14-/m0/s1
• InChIKey: ZPSFLOUYRHNPBC-AWEZNQCLSA-N
• XLogP: -0.65
• TPSA: 145.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	433.37
LogP ≤ 5	-0.65
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[(5S)-1,3-dimethyl-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzenesulfonamide?

The IUPAC name of 4-amino-N-[(5S)-1,3-dimethyl-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzenesulfonamide (CID 41068380) is 4-amino-N-[(5S)-1,3-dimethyl-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzenesulfonamide.

What is the SMILES notation for 4-amino-N-[(5S)-1,3-dimethyl-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzenesulfonamide?

The canonical SMILES for 4-amino-N-[(5S)-1,3-dimethyl-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzenesulfonamide is Cn1c2c(c(=O)n(C)c1=O)[C@@](NS(=O)(=O)c1ccc(N)cc1)(C(F)(F)F)C(=O)N2.

What is the InChIKey of 4-amino-N-[(5S)-1,3-dimethyl-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzenesulfonamide?

The InChIKey is ZPSFLOUYRHNPBC-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H14F3N5O5S/c1-22-10-9(11(24)23(2)13(22)26)14(12(25)20-10,15(16,17)18)21-29(27,28)8-5-3-7(19)4-6-8/h3-6,21H,19H2,1-2H3,(H,20,25)/t14-/m0/s1.

What are the key properties of 4-amino-N-[(5S)-1,3-dimethyl-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzenesulfonamide?

4-amino-N-[(5S)-1,3-dimethyl-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzenesulfonamide has a molecular weight of 433.37 g/mol, XLogP of -0.65, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-N-[(5S)-1,3-dimethyl-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzenesulfonamide is sourced from PubChem (CID 41068380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).