ethyl 2-[[2-(4-methoxy-2,6-dimethylphenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-1-yl]methoxy]acetate

C21H28N2O6S — CID 59486485

IUPACethyl 2-[[2-(4-methoxy-2,6-dimethylphenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-1-yl]methoxy]acetate
SMILESCCOC(=O)COCC1c2cccn2CCN1S(=O)(=O)c1c(C)cc(OC)cc1C
InChIInChI=1S/C21H28N2O6S/c1-5-29-20(24)14-28-13-19-18-7-6-8-22(18)9-10-23(19)30(25,26)21-15(2)11-17(27-4)12-16(21)3/h6-8,11-12,19H,5,9-10,13-14H2,1-4H3
InChIKeyYLKMRWRVNUMOOV-UHFFFAOYSA-N
MW436.53 g/mol
LogP2.44
Rot. Bonds8

About ethyl 2-[[2-(4-methoxy-2,6-dimethylphenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-1-yl]methoxy]acetate

ethyl 2-[[2-(4-methoxy-2,6-dimethylphenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-1-yl]methoxy]acetate (PubChem CID 59486485) has the molecular formula C21H28N2O6S and a molecular weight of 436.53 g/mol. Its IUPAC name is ethyl 2-[[2-(4-methoxy-2,6-dimethylphenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-1-yl]methoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[[2-(4-methoxy-2,6-dimethylphenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-1-yl]methoxy]acetate
PubChem CID59486485
Molecular FormulaC21H28N2O6S
Molecular Weight436.53 g/mol
Exact Mass436.17
IUPAC Nameethyl 2-[[2-(4-methoxy-2,6-dimethylphenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-1-yl]methoxy]acetate
SMILESCCOC(=O)COCC1c2cccn2CCN1S(=O)(=O)c1c(C)cc(OC)cc1C
InChIInChI=1S/C21H28N2O6S/c1-5-29-20(24)14-28-13-19-18-7-6-8-22(18)9-10-23(19)30(25,26)21-15(2)11-17(27-4)12-16(21)3/h6-8,11-12,19H,5,9-10,13-14H2,1-4H3
InChIKeyYLKMRWRVNUMOOV-UHFFFAOYSA-N
XLogP2.44
TPSA87.07 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.53
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-(4-methoxy-2,6-dimethylphenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-1-yl]methoxy]acetate?
The IUPAC name of ethyl 2-[[2-(4-methoxy-2,6-dimethylphenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-1-yl]methoxy]acetate (CID 59486485) is ethyl 2-[[2-(4-methoxy-2,6-dimethylphenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-1-yl]methoxy]acetate.
What is the SMILES notation for ethyl 2-[[2-(4-methoxy-2,6-dimethylphenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-1-yl]methoxy]acetate?
The canonical SMILES for ethyl 2-[[2-(4-methoxy-2,6-dimethylphenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-1-yl]methoxy]acetate is CCOC(=O)COCC1c2cccn2CCN1S(=O)(=O)c1c(C)cc(OC)cc1C.
What is the InChIKey of ethyl 2-[[2-(4-methoxy-2,6-dimethylphenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-1-yl]methoxy]acetate?
The InChIKey is YLKMRWRVNUMOOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O6S/c1-5-29-20(24)14-28-13-19-18-7-6-8-22(18)9-10-23(19)30(25,26)21-15(2)11-17(27-4)12-16(21)3/h6-8,11-12,19H,5,9-10,13-14H2,1-4H3.
What are the key properties of ethyl 2-[[2-(4-methoxy-2,6-dimethylphenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-1-yl]methoxy]acetate?
ethyl 2-[[2-(4-methoxy-2,6-dimethylphenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-1-yl]methoxy]acetate has a molecular weight of 436.53 g/mol, XLogP of 2.44, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-(4-methoxy-2,6-dimethylphenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-1-yl]methoxy]acetate is sourced from PubChem (CID 59486485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).