3-(4-fluorophenyl)-5-naphthalen-2-ylsulfonyl-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione

C22H18FN3O4S — CID 73135294

IUPAC3-(4-fluorophenyl)-5-naphthalen-2-ylsulfonyl-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione
SMILESO=C1NC2CCN(S(=O)(=O)c3ccc4ccccc4c3)C2C(=O)N1c1ccc(F)cc1
InChIInChI=1S/C22H18FN3O4S/c23-16-6-8-17(9-7-16)26-21(27)20-19(24-22(26)28)11-12-25(20)31(29,30)18-10-5-14-3-1-2-4-15(14)13-18/h1-10,13,19-20H,11-12H2,(H,24,28)
InChIKeyBYRDZHNMICZJSX-UHFFFAOYSA-N
MW439.47 g/mol
LogP2.87
Rot. Bonds3

About 3-(4-fluorophenyl)-5-naphthalen-2-ylsulfonyl-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione

3-(4-fluorophenyl)-5-naphthalen-2-ylsulfonyl-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione (PubChem CID 73135294) has the molecular formula C22H18FN3O4S and a molecular weight of 439.47 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-5-naphthalen-2-ylsulfonyl-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-(4-fluorophenyl)-5-naphthalen-2-ylsulfonyl-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione
PubChem CID73135294
Molecular FormulaC22H18FN3O4S
Molecular Weight439.47 g/mol
Exact Mass439.10
IUPAC Name3-(4-fluorophenyl)-5-naphthalen-2-ylsulfonyl-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione
SMILESO=C1NC2CCN(S(=O)(=O)c3ccc4ccccc4c3)C2C(=O)N1c1ccc(F)cc1
InChIInChI=1S/C22H18FN3O4S/c23-16-6-8-17(9-7-16)26-21(27)20-19(24-22(26)28)11-12-25(20)31(29,30)18-10-5-14-3-1-2-4-15(14)13-18/h1-10,13,19-20H,11-12H2,(H,24,28)
InChIKeyBYRDZHNMICZJSX-UHFFFAOYSA-N
XLogP2.87
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.47
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(4aS,7aS)-5-(4-methylphenyl)sulfonyl-3-phenyl-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione
CID 163053503
(4aS,7aR)-5-(4-methylphenyl)sulfonyl-3-phenyl-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione
CID 11884496
(4aS,7aS)-3-(4-fluorophenyl)-5-(naphthalene-2-carbonyl)-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione
CID 162807923
5-(4-methylphenyl)sulfonyl-3-(4-propan-2-ylphenyl)-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione
CID 73134822
(4aR,7aR)-5-(4-chlorophenyl)sulfonyl-3-(4-methylphenyl)-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione
CID 162838558
(4aS,7aR)-5-(4-chlorophenyl)sulfonyl-3-(4-methylphenyl)-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione
CID 7156584
3-(4-methylphenyl)-5-thiophen-2-ylsulfonyl-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione
CID 78452126
(4aS,7aR)-3-(4-propan-2-ylphenyl)-5-thiophen-2-ylsulfonyl-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione
CID 7156610
N-cyclohexyl-N-[1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]naphthalene-2-sulfonamide
CID 23802000
2-methyl-1-naphthalen-2-ylsulfonylpiperidine
CID 3745150
(4aS,7aR)-5-(cyclohexanecarbonyl)-3-(4-fluorophenyl)-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione
CID 7156691
(4aS,7aS)-3-(4-fluorophenyl)-5-(2-phenoxyacetyl)-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione
CID 163130009

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-5-naphthalen-2-ylsulfonyl-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione?
The IUPAC name of 3-(4-fluorophenyl)-5-naphthalen-2-ylsulfonyl-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione (CID 73135294) is 3-(4-fluorophenyl)-5-naphthalen-2-ylsulfonyl-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione.
What is the SMILES notation for 3-(4-fluorophenyl)-5-naphthalen-2-ylsulfonyl-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione?
The canonical SMILES for 3-(4-fluorophenyl)-5-naphthalen-2-ylsulfonyl-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione is O=C1NC2CCN(S(=O)(=O)c3ccc4ccccc4c3)C2C(=O)N1c1ccc(F)cc1.
What is the InChIKey of 3-(4-fluorophenyl)-5-naphthalen-2-ylsulfonyl-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione?
The InChIKey is BYRDZHNMICZJSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FN3O4S/c23-16-6-8-17(9-7-16)26-21(27)20-19(24-22(26)28)11-12-25(20)31(29,30)18-10-5-14-3-1-2-4-15(14)13-18/h1-10,13,19-20H,11-12H2,(H,24,28).
What are the key properties of 3-(4-fluorophenyl)-5-naphthalen-2-ylsulfonyl-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione?
3-(4-fluorophenyl)-5-naphthalen-2-ylsulfonyl-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione has a molecular weight of 439.47 g/mol, XLogP of 2.87, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-5-naphthalen-2-ylsulfonyl-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione is sourced from PubChem (CID 73135294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).