2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate

C21H25N5O6S — CID 55926943

IUPAC2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
SMILESCc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)OCCn2cnc3c2c(=O)n(C)c(=O)n3C)cc1
InChIInChI=1S/C21H25N5O6S/c1-14-6-8-15(9-7-14)33(30,31)26-10-4-5-16(26)20(28)32-12-11-25-13-22-18-17(25)19(27)24(3)21(29)23(18)2/h6-9,13,16H,4-5,10-12H2,1-3H3/t16-/m0/s1
InChIKeyMPQLGAZOBXPNFR-INIZCTEOSA-N
MW475.53 g/mol
LogP0.14
Rot. Bonds6

About 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate

2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate (PubChem CID 55926943) has the molecular formula C21H25N5O6S and a molecular weight of 475.53 g/mol. Its IUPAC name is 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Name2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
PubChem CID55926943
Molecular FormulaC21H25N5O6S
Molecular Weight475.53 g/mol
Exact Mass475.15
IUPAC Name2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
SMILESCc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)OCCn2cnc3c2c(=O)n(C)c(=O)n3C)cc1
InChIInChI=1S/C21H25N5O6S/c1-14-6-8-15(9-7-14)33(30,31)26-10-4-5-16(26)20(28)32-12-11-25-13-22-18-17(25)19(27)24(3)21(29)23(18)2/h6-9,13,16H,4-5,10-12H2,1-3H3/t16-/m0/s1
InChIKeyMPQLGAZOBXPNFR-INIZCTEOSA-N
XLogP0.14
TPSA125.50 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.53
LogP ≤ 50.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Related Compounds

ethyl (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 25421169
[2-(cyclopropylamino)-2-oxoethyl] (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 11907586
[2-oxo-2-(2-propan-2-ylanilino)ethyl] (2R)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 2105579
[2-(cyclopentylamino)-2-oxoethyl] (2R)-1-(4-methylphenyl)sulfonylpiperidine-2-carboxylate
CID 7617627
[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 55926856
1-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]propan-1-one
CID 12643847
[(1S)-1-cyanoethyl] (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 11907611
(4-methylphenyl)methyl 1-(benzenesulfonyl)piperidine-2-carboxylate
CID 18227376
ethane;(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylic acid
CID 143806899
N,N-diethyl-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 15318368
[2-(tert-butylamino)-2-oxoethyl] (2S)-1-(4-methylphenyl)sulfonylpiperidine-2-carboxylate
CID 7617586
methyl (2R)-1-(4-methylphenyl)sulfonylazetidine-2-carboxylate
CID 102306773

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate?
The IUPAC name of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate (CID 55926943) is 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate.
What is the SMILES notation for 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate?
The canonical SMILES for 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate is Cc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)OCCn2cnc3c2c(=O)n(C)c(=O)n3C)cc1.
What is the InChIKey of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate?
The InChIKey is MPQLGAZOBXPNFR-INIZCTEOSA-N. The full InChI is InChI=1S/C21H25N5O6S/c1-14-6-8-15(9-7-14)33(30,31)26-10-4-5-16(26)20(28)32-12-11-25-13-22-18-17(25)19(27)24(3)21(29)23(18)2/h6-9,13,16H,4-5,10-12H2,1-3H3/t16-/m0/s1.
What are the key properties of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate?
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate has a molecular weight of 475.53 g/mol, XLogP of 0.14, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate is sourced from PubChem (CID 55926943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).