N-[2-(4-chlorophenyl)ethyl]-3-(1,3,9-trimethyl-2,6-dioxopurin-8-yl)sulfonylpropanamide

C19H22ClN5O5S — CID 50848353

IUPACN-[2-(4-chlorophenyl)ethyl]-3-(1,3,9-trimethyl-2,6-dioxopurin-8-yl)sulfonylpropanamide
SMILESCn1c(=O)c2nc(S(=O)(=O)CCC(=O)NCCc3ccc(Cl)cc3)n(C)c2n(C)c1=O
InChIInChI=1S/C19H22ClN5O5S/c1-23-16-15(17(27)25(3)19(28)24(16)2)22-18(23)31(29,30)11-9-14(26)21-10-8-12-4-6-13(20)7-5-12/h4-7H,8-11H2,1-3H3,(H,21,26)
InChIKeyZOZSYPPBISBQSA-UHFFFAOYSA-N
MW467.94 g/mol
LogP0.15
Rot. Bonds7

About N-[2-(4-chlorophenyl)ethyl]-3-(1,3,9-trimethyl-2,6-dioxopurin-8-yl)sulfonylpropanamide

N-[2-(4-chlorophenyl)ethyl]-3-(1,3,9-trimethyl-2,6-dioxopurin-8-yl)sulfonylpropanamide (PubChem CID 50848353) has the molecular formula C19H22ClN5O5S and a molecular weight of 467.94 g/mol. Its IUPAC name is N-[2-(4-chlorophenyl)ethyl]-3-(1,3,9-trimethyl-2,6-dioxopurin-8-yl)sulfonylpropanamide.

Molecular Properties

Compound NameN-[2-(4-chlorophenyl)ethyl]-3-(1,3,9-trimethyl-2,6-dioxopurin-8-yl)sulfonylpropanamide
PubChem CID50848353
Molecular FormulaC19H22ClN5O5S
Molecular Weight467.94 g/mol
Exact Mass467.10
IUPAC NameN-[2-(4-chlorophenyl)ethyl]-3-(1,3,9-trimethyl-2,6-dioxopurin-8-yl)sulfonylpropanamide
SMILESCn1c(=O)c2nc(S(=O)(=O)CCC(=O)NCCc3ccc(Cl)cc3)n(C)c2n(C)c1=O
InChIInChI=1S/C19H22ClN5O5S/c1-23-16-15(17(27)25(3)19(28)24(16)2)22-18(23)31(29,30)11-9-14(26)21-10-8-12-4-6-13(20)7-5-12/h4-7H,8-11H2,1-3H3,(H,21,26)
InChIKeyZOZSYPPBISBQSA-UHFFFAOYSA-N
XLogP0.15
TPSA125.06 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.94
LogP ≤ 50.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

3-[9-[(4-fluorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfonylpropanoic acid
CID 45032939
3-[1,3-dimethyl-2,6-dioxo-9-(2-phenylethyl)purin-8-yl]sulfanyl-N-(2-phenylethyl)propanamide
CID 50841567
N-[2-(4-chlorophenyl)ethyl]butanamide
CID 60628099
N-[2-(4-chlorophenyl)ethyl]-3-pyrrol-1-ylpropanamide
CID 3236679
3-(2-amino-1,3-thiazol-4-yl)-N-[2-(4-chlorophenyl)ethyl]propanamide
CID 110330138
N-[2-(4-chlorophenyl)ethyl]-3-(ethylamino)propanamide
CID 62836136
N-[2-(4-chlorophenyl)ethyl]-4-(methylamino)butanamide
CID 61259854
N-[2-(4-chlorophenyl)ethyl]-3-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)propanamide
CID 71914392
N-[2-(4-chlorophenyl)ethyl]-3-[(3-chlorophenyl)methylsulfonyl]propanamide
CID 4139316
N-[2-(4-chlorophenyl)ethyl]-2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetamide
CID 27646584
N-[2-(4-chlorophenyl)ethyl]-2-hydroxyacetamide
CID 16769436
N-[2-(4-methoxyphenyl)ethyl]-2-(1,3,9-trimethyl-2,6,8-trioxopurin-7-yl)acetamide
CID 122635897

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-chlorophenyl)ethyl]-3-(1,3,9-trimethyl-2,6-dioxopurin-8-yl)sulfonylpropanamide?
The IUPAC name of N-[2-(4-chlorophenyl)ethyl]-3-(1,3,9-trimethyl-2,6-dioxopurin-8-yl)sulfonylpropanamide (CID 50848353) is N-[2-(4-chlorophenyl)ethyl]-3-(1,3,9-trimethyl-2,6-dioxopurin-8-yl)sulfonylpropanamide.
What is the SMILES notation for N-[2-(4-chlorophenyl)ethyl]-3-(1,3,9-trimethyl-2,6-dioxopurin-8-yl)sulfonylpropanamide?
The canonical SMILES for N-[2-(4-chlorophenyl)ethyl]-3-(1,3,9-trimethyl-2,6-dioxopurin-8-yl)sulfonylpropanamide is Cn1c(=O)c2nc(S(=O)(=O)CCC(=O)NCCc3ccc(Cl)cc3)n(C)c2n(C)c1=O.
What is the InChIKey of N-[2-(4-chlorophenyl)ethyl]-3-(1,3,9-trimethyl-2,6-dioxopurin-8-yl)sulfonylpropanamide?
The InChIKey is ZOZSYPPBISBQSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClN5O5S/c1-23-16-15(17(27)25(3)19(28)24(16)2)22-18(23)31(29,30)11-9-14(26)21-10-8-12-4-6-13(20)7-5-12/h4-7H,8-11H2,1-3H3,(H,21,26).
What are the key properties of N-[2-(4-chlorophenyl)ethyl]-3-(1,3,9-trimethyl-2,6-dioxopurin-8-yl)sulfonylpropanamide?
N-[2-(4-chlorophenyl)ethyl]-3-(1,3,9-trimethyl-2,6-dioxopurin-8-yl)sulfonylpropanamide has a molecular weight of 467.94 g/mol, XLogP of 0.15, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-chlorophenyl)ethyl]-3-(1,3,9-trimethyl-2,6-dioxopurin-8-yl)sulfonylpropanamide is sourced from PubChem (CID 50848353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).