N-(4-fluorophenyl)-3-(1,3,9-trimethyl-2,6-dioxopurin-8-yl)sulfonylpropanamide

C17H18FN5O5S — CID 45032943

IUPACN-(4-fluorophenyl)-3-(1,3,9-trimethyl-2,6-dioxopurin-8-yl)sulfonylpropanamide
SMILESCn1c(=O)c2nc(S(=O)(=O)CCC(=O)Nc3ccc(F)cc3)n(C)c2n(C)c1=O
InChIInChI=1S/C17H18FN5O5S/c1-21-14-13(15(25)23(3)17(26)22(14)2)20-16(21)29(27,28)9-8-12(24)19-11-6-4-10(18)5-7-11/h4-7H,8-9H2,1-3H3,(H,19,24)
InChIKeyYYDUDNYYRCVQJC-UHFFFAOYSA-N
MW423.43 g/mol
LogP-0.09
Rot. Bonds5

About N-(4-fluorophenyl)-3-(1,3,9-trimethyl-2,6-dioxopurin-8-yl)sulfonylpropanamide

N-(4-fluorophenyl)-3-(1,3,9-trimethyl-2,6-dioxopurin-8-yl)sulfonylpropanamide (PubChem CID 45032943) has the molecular formula C17H18FN5O5S and a molecular weight of 423.43 g/mol. Its IUPAC name is N-(4-fluorophenyl)-3-(1,3,9-trimethyl-2,6-dioxopurin-8-yl)sulfonylpropanamide.

Molecular Properties

Compound NameN-(4-fluorophenyl)-3-(1,3,9-trimethyl-2,6-dioxopurin-8-yl)sulfonylpropanamide
PubChem CID45032943
Molecular FormulaC17H18FN5O5S
Molecular Weight423.43 g/mol
Exact Mass423.10
IUPAC NameN-(4-fluorophenyl)-3-(1,3,9-trimethyl-2,6-dioxopurin-8-yl)sulfonylpropanamide
SMILESCn1c(=O)c2nc(S(=O)(=O)CCC(=O)Nc3ccc(F)cc3)n(C)c2n(C)c1=O
InChIInChI=1S/C17H18FN5O5S/c1-21-14-13(15(25)23(3)17(26)22(14)2)20-16(21)29(27,28)9-8-12(24)19-11-6-4-10(18)5-7-11/h4-7H,8-9H2,1-3H3,(H,19,24)
InChIKeyYYDUDNYYRCVQJC-UHFFFAOYSA-N
XLogP-0.09
TPSA125.06 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.43
LogP ≤ 5-0.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

3-Methyl-7-pentyl-8-(2-phenylethylthio)purine-2,6-dione
CID 647508
8-sec-Butylsulfanyl-3-methyl-7-phenethyl-3,7-dihydro-purine-2,6-dione
CID 652251
3-methyl-8-[(3-methylbutyl)sulfanyl]-7-(2-phenylethyl)-3,7-dihydro-1H-purine-2,6-dione
CID 657915
3-methyl-8-(pentylsulfanyl)-7-(2-phenylethyl)-3,7-dihydro-1H-purine-2,6-dione
CID 3117097
8-(2-Aminophenyl)sulfanyl-1,3,7-trimethylpurine-2,6-dione
CID 2815019
7-Benzyl-3-methyl-8-prop-2-enylsulfanylpurine-2,6-dione
CID 2987685
8-Isobutylsulfanyl-3-methyl-7-(4-methyl-benzyl)-3,7-dihydro-purine-2,6-dione
CID 647715
2-((7-ethyl-1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl)thio)-N-phenylacetamide
CID 1071239
N-[3-(acetylamino)phenyl]-2-(1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl)acetamide
CID 1203028
8-Isobutylsulfanyl-3-methyl-7-phenethyl-3,7-dihydro-purine-2,6-dione
CID 650973
2-{[7-(2-methoxyethyl)-3-methyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl]sulfanyl}-N-phenylacetamide
CID 3123505
8-Anilino-7-(3-chloro-2-butenyl)-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione
CID 5769119

Frequently Asked Questions

What is the IUPAC name of N-(4-fluorophenyl)-3-(1,3,9-trimethyl-2,6-dioxopurin-8-yl)sulfonylpropanamide?
The IUPAC name of N-(4-fluorophenyl)-3-(1,3,9-trimethyl-2,6-dioxopurin-8-yl)sulfonylpropanamide (CID 45032943) is N-(4-fluorophenyl)-3-(1,3,9-trimethyl-2,6-dioxopurin-8-yl)sulfonylpropanamide.
What is the SMILES notation for N-(4-fluorophenyl)-3-(1,3,9-trimethyl-2,6-dioxopurin-8-yl)sulfonylpropanamide?
The canonical SMILES for N-(4-fluorophenyl)-3-(1,3,9-trimethyl-2,6-dioxopurin-8-yl)sulfonylpropanamide is Cn1c(=O)c2nc(S(=O)(=O)CCC(=O)Nc3ccc(F)cc3)n(C)c2n(C)c1=O.
What is the InChIKey of N-(4-fluorophenyl)-3-(1,3,9-trimethyl-2,6-dioxopurin-8-yl)sulfonylpropanamide?
The InChIKey is YYDUDNYYRCVQJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FN5O5S/c1-21-14-13(15(25)23(3)17(26)22(14)2)20-16(21)29(27,28)9-8-12(24)19-11-6-4-10(18)5-7-11/h4-7H,8-9H2,1-3H3,(H,19,24).
What are the key properties of N-(4-fluorophenyl)-3-(1,3,9-trimethyl-2,6-dioxopurin-8-yl)sulfonylpropanamide?
N-(4-fluorophenyl)-3-(1,3,9-trimethyl-2,6-dioxopurin-8-yl)sulfonylpropanamide has a molecular weight of 423.43 g/mol, XLogP of -0.09, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluorophenyl)-3-(1,3,9-trimethyl-2,6-dioxopurin-8-yl)sulfonylpropanamide is sourced from PubChem (CID 45032943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).