4-[4-(4-methoxyphenyl)-1-methyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]benzenesulfonamide

C20H20N4O5S — CID 4896172

IUPAC4-[4-(4-methoxyphenyl)-1-methyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]benzenesulfonamide
SMILESCOc1ccc(C2NC(=O)N(C)C3=C2C(=O)N(c2ccc(S(N)(=O)=O)cc2)C3)cc1
InChIInChI=1S/C20H20N4O5S/c1-23-16-11-24(13-5-9-15(10-6-13)30(21,27)28)19(25)17(16)18(22-20(23)26)12-3-7-14(29-2)8-4-12/h3-10,18H,11H2,1-2H3,(H,22,26)(H2,21,27,28)
InChIKeyZXYOTYDEJLGSII-UHFFFAOYSA-N
MW428.47 g/mol
LogP1.34
Rot. Bonds4

About 4-[4-(4-methoxyphenyl)-1-methyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]benzenesulfonamide

4-[4-(4-methoxyphenyl)-1-methyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]benzenesulfonamide (PubChem CID 4896172) has the molecular formula C20H20N4O5S and a molecular weight of 428.47 g/mol. Its IUPAC name is 4-[4-(4-methoxyphenyl)-1-methyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[4-(4-methoxyphenyl)-1-methyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]benzenesulfonamide
PubChem CID4896172
Molecular FormulaC20H20N4O5S
Molecular Weight428.47 g/mol
Exact Mass428.12
IUPAC Name4-[4-(4-methoxyphenyl)-1-methyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]benzenesulfonamide
SMILESCOc1ccc(C2NC(=O)N(C)C3=C2C(=O)N(c2ccc(S(N)(=O)=O)cc2)C3)cc1
InChIInChI=1S/C20H20N4O5S/c1-23-16-11-24(13-5-9-15(10-6-13)30(21,27)28)19(25)17(16)18(22-20(23)26)12-3-7-14(29-2)8-4-12/h3-10,18H,11H2,1-2H3,(H,22,26)(H2,21,27,28)
InChIKeyZXYOTYDEJLGSII-UHFFFAOYSA-N
XLogP1.34
TPSA122.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.47
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-methoxyphenyl)-1-methyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]benzenesulfonamide?
The IUPAC name of 4-[4-(4-methoxyphenyl)-1-methyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]benzenesulfonamide (CID 4896172) is 4-[4-(4-methoxyphenyl)-1-methyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]benzenesulfonamide.
What is the SMILES notation for 4-[4-(4-methoxyphenyl)-1-methyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]benzenesulfonamide?
The canonical SMILES for 4-[4-(4-methoxyphenyl)-1-methyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]benzenesulfonamide is COc1ccc(C2NC(=O)N(C)C3=C2C(=O)N(c2ccc(S(N)(=O)=O)cc2)C3)cc1.
What is the InChIKey of 4-[4-(4-methoxyphenyl)-1-methyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]benzenesulfonamide?
The InChIKey is ZXYOTYDEJLGSII-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O5S/c1-23-16-11-24(13-5-9-15(10-6-13)30(21,27)28)19(25)17(16)18(22-20(23)26)12-3-7-14(29-2)8-4-12/h3-10,18H,11H2,1-2H3,(H,22,26)(H2,21,27,28).
What are the key properties of 4-[4-(4-methoxyphenyl)-1-methyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]benzenesulfonamide?
4-[4-(4-methoxyphenyl)-1-methyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]benzenesulfonamide has a molecular weight of 428.47 g/mol, XLogP of 1.34, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-methoxyphenyl)-1-methyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]benzenesulfonamide is sourced from PubChem (CID 4896172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).