4-[2-(2,5-dioxo-4-phenyl-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidin-6-yl)ethyl]benzenesulfonamide

C20H20N4O4S — CID 16825028

IUPAC4-[2-(2,5-dioxo-4-phenyl-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidin-6-yl)ethyl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(CCN2CC3=C(C2=O)C(c2ccccc2)NC(=O)N3)cc1
InChIInChI=1S/C20H20N4O4S/c21-29(27,28)15-8-6-13(7-9-15)10-11-24-12-16-17(19(24)25)18(23-20(26)22-16)14-4-2-1-3-5-14/h1-9,18H,10-12H2,(H2,21,27,28)(H2,22,23,26)
InChIKeyWFGDFUSZFWUBLH-UHFFFAOYSA-N
MW412.47 g/mol
LogP1.03
Rot. Bonds5

About 4-[2-(2,5-dioxo-4-phenyl-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidin-6-yl)ethyl]benzenesulfonamide

4-[2-(2,5-dioxo-4-phenyl-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidin-6-yl)ethyl]benzenesulfonamide (PubChem CID 16825028) has the molecular formula C20H20N4O4S and a molecular weight of 412.47 g/mol. Its IUPAC name is 4-[2-(2,5-dioxo-4-phenyl-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidin-6-yl)ethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[2-(2,5-dioxo-4-phenyl-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidin-6-yl)ethyl]benzenesulfonamide
PubChem CID16825028
Molecular FormulaC20H20N4O4S
Molecular Weight412.47 g/mol
Exact Mass412.12
IUPAC Name4-[2-(2,5-dioxo-4-phenyl-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidin-6-yl)ethyl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(CCN2CC3=C(C2=O)C(c2ccccc2)NC(=O)N3)cc1
InChIInChI=1S/C20H20N4O4S/c21-29(27,28)15-8-6-13(7-9-15)10-11-24-12-16-17(19(24)25)18(23-20(26)22-16)14-4-2-1-3-5-14/h1-9,18H,10-12H2,(H2,21,27,28)(H2,22,23,26)
InChIKeyWFGDFUSZFWUBLH-UHFFFAOYSA-N
XLogP1.03
TPSA121.60 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.47
LogP ≤ 51.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(2,5-dioxo-4-phenyl-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidin-6-yl)ethyl]benzenesulfonamide?
The IUPAC name of 4-[2-(2,5-dioxo-4-phenyl-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidin-6-yl)ethyl]benzenesulfonamide (CID 16825028) is 4-[2-(2,5-dioxo-4-phenyl-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidin-6-yl)ethyl]benzenesulfonamide.
What is the SMILES notation for 4-[2-(2,5-dioxo-4-phenyl-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidin-6-yl)ethyl]benzenesulfonamide?
The canonical SMILES for 4-[2-(2,5-dioxo-4-phenyl-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidin-6-yl)ethyl]benzenesulfonamide is NS(=O)(=O)c1ccc(CCN2CC3=C(C2=O)C(c2ccccc2)NC(=O)N3)cc1.
What is the InChIKey of 4-[2-(2,5-dioxo-4-phenyl-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidin-6-yl)ethyl]benzenesulfonamide?
The InChIKey is WFGDFUSZFWUBLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O4S/c21-29(27,28)15-8-6-13(7-9-15)10-11-24-12-16-17(19(24)25)18(23-20(26)22-16)14-4-2-1-3-5-14/h1-9,18H,10-12H2,(H2,21,27,28)(H2,22,23,26).
What are the key properties of 4-[2-(2,5-dioxo-4-phenyl-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidin-6-yl)ethyl]benzenesulfonamide?
4-[2-(2,5-dioxo-4-phenyl-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidin-6-yl)ethyl]benzenesulfonamide has a molecular weight of 412.47 g/mol, XLogP of 1.03, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2,5-dioxo-4-phenyl-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidin-6-yl)ethyl]benzenesulfonamide is sourced from PubChem (CID 16825028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).