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

C20H15F3N4O5S — CID 3285260

IUPAC4-methyl-N-[2,4,6-trioxo-1-phenyl-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NC2(C(F)(F)F)C(=O)Nc3c2c(=O)[nH]c(=O)n3-c2ccccc2)cc1
InChIInChI=1S/C20H15F3N4O5S/c1-11-7-9-13(10-8-11)33(31,32)26-19(20(21,22)23)14-15(24-17(19)29)27(18(30)25-16(14)28)12-5-3-2-4-6-12/h2-10,26H,1H3,(H,24,29)(H,25,28,30)
InChIKeyQQFCYVYDRISIAF-UHFFFAOYSA-N
MW480.42 g/mol
LogP1.52
Rot. Bonds4

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

4-methyl-N-[2,4,6-trioxo-1-phenyl-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzenesulfonamide (PubChem CID 3285260) has the molecular formula C20H15F3N4O5S and a molecular weight of 480.42 g/mol. Its IUPAC name is 4-methyl-N-[2,4,6-trioxo-1-phenyl-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-methyl-N-[2,4,6-trioxo-1-phenyl-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzenesulfonamide
PubChem CID3285260
Molecular FormulaC20H15F3N4O5S
Molecular Weight480.42 g/mol
Exact Mass480.07
IUPAC Name4-methyl-N-[2,4,6-trioxo-1-phenyl-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NC2(C(F)(F)F)C(=O)Nc3c2c(=O)[nH]c(=O)n3-c2ccccc2)cc1
InChIInChI=1S/C20H15F3N4O5S/c1-11-7-9-13(10-8-11)33(31,32)26-19(20(21,22)23)14-15(24-17(19)29)27(18(30)25-16(14)28)12-5-3-2-4-6-12/h2-10,26H,1H3,(H,24,29)(H,25,28,30)
InChIKeyQQFCYVYDRISIAF-UHFFFAOYSA-N
XLogP1.52
TPSA130.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.42
LogP ≤ 51.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[2,4,6-trioxo-1-phenyl-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzenesulfonamide?
The IUPAC name of 4-methyl-N-[2,4,6-trioxo-1-phenyl-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzenesulfonamide (CID 3285260) is 4-methyl-N-[2,4,6-trioxo-1-phenyl-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzenesulfonamide.
What is the SMILES notation for 4-methyl-N-[2,4,6-trioxo-1-phenyl-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzenesulfonamide?
The canonical SMILES for 4-methyl-N-[2,4,6-trioxo-1-phenyl-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzenesulfonamide is Cc1ccc(S(=O)(=O)NC2(C(F)(F)F)C(=O)Nc3c2c(=O)[nH]c(=O)n3-c2ccccc2)cc1.
What is the InChIKey of 4-methyl-N-[2,4,6-trioxo-1-phenyl-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzenesulfonamide?
The InChIKey is QQFCYVYDRISIAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F3N4O5S/c1-11-7-9-13(10-8-11)33(31,32)26-19(20(21,22)23)14-15(24-17(19)29)27(18(30)25-16(14)28)12-5-3-2-4-6-12/h2-10,26H,1H3,(H,24,29)(H,25,28,30).
What are the key properties of 4-methyl-N-[2,4,6-trioxo-1-phenyl-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzenesulfonamide?
4-methyl-N-[2,4,6-trioxo-1-phenyl-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzenesulfonamide has a molecular weight of 480.42 g/mol, XLogP of 1.52, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[2,4,6-trioxo-1-phenyl-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzenesulfonamide is sourced from PubChem (CID 3285260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).