4-[[1-(3,4-dimethoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]sulfonyl]benzoic acid

C22H22N2O6S — CID 43994198

IUPAC4-[[1-(3,4-dimethoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]sulfonyl]benzoic acid
SMILESCOc1ccc(C2c3cccn3CCN2S(=O)(=O)c2ccc(C(=O)O)cc2)cc1OC
InChIInChI=1S/C22H22N2O6S/c1-29-19-10-7-16(14-20(19)30-2)21-18-4-3-11-23(18)12-13-24(21)31(27,28)17-8-5-15(6-9-17)22(25)26/h3-11,14,21H,12-13H2,1-2H3,(H,25,26)
InChIKeyAUMCMZWWHSCBHD-UHFFFAOYSA-N
MW442.49 g/mol
LogP3.00
Rot. Bonds6

About 4-[[1-(3,4-dimethoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]sulfonyl]benzoic acid

4-[[1-(3,4-dimethoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]sulfonyl]benzoic acid (PubChem CID 43994198) has the molecular formula C22H22N2O6S and a molecular weight of 442.49 g/mol. Its IUPAC name is 4-[[1-(3,4-dimethoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]sulfonyl]benzoic acid.

Molecular Properties

Compound Name4-[[1-(3,4-dimethoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]sulfonyl]benzoic acid
PubChem CID43994198
Molecular FormulaC22H22N2O6S
Molecular Weight442.49 g/mol
Exact Mass442.12
IUPAC Name4-[[1-(3,4-dimethoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]sulfonyl]benzoic acid
SMILESCOc1ccc(C2c3cccn3CCN2S(=O)(=O)c2ccc(C(=O)O)cc2)cc1OC
InChIInChI=1S/C22H22N2O6S/c1-29-19-10-7-16(14-20(19)30-2)21-18-4-3-11-23(18)12-13-24(21)31(27,28)17-8-5-15(6-9-17)22(25)26/h3-11,14,21H,12-13H2,1-2H3,(H,25,26)
InChIKeyAUMCMZWWHSCBHD-UHFFFAOYSA-N
XLogP3.00
TPSA98.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.49
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(1S)-2-(benzenesulfonyl)-1-(3,4-dimethoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine
CID 42554003
N-[4-[[(1S)-1-(3,4-dimethoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]sulfonyl]phenyl]acetamide
CID 42554026
2-(3,4-dimethoxyphenyl)sulfonyl-1-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine
CID 16830363
1-[4-[[(1S)-1-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]sulfonyl]phenyl]ethanone
CID 42554120
1-(3,4-dimethoxyphenyl)-2-[2-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine
CID 16830408
1-[4-[[(1R)-1-(4-methylphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]sulfonyl]phenyl]ethanone
CID 7387227
4-[[1-(2-fluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]sulfonyl]benzoic acid
CID 43994020
4-[[1-(3,4-dimethoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]sulfonyl]morpholine
CID 43994206
2-(benzenesulfonyl)-1-(2,5-dimethoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine
CID 43994210
(1R)-1-(4-fluorophenyl)-2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine
CID 7387055
(1S)-2-(4-bromophenyl)sulfonyl-1-(4-methoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine
CID 42553978
(1S)-1-(4-fluorophenyl)-2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine
CID 7387056

Frequently Asked Questions

What is the IUPAC name of 4-[[1-(3,4-dimethoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]sulfonyl]benzoic acid?
The IUPAC name of 4-[[1-(3,4-dimethoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]sulfonyl]benzoic acid (CID 43994198) is 4-[[1-(3,4-dimethoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]sulfonyl]benzoic acid.
What is the SMILES notation for 4-[[1-(3,4-dimethoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]sulfonyl]benzoic acid?
The canonical SMILES for 4-[[1-(3,4-dimethoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]sulfonyl]benzoic acid is COc1ccc(C2c3cccn3CCN2S(=O)(=O)c2ccc(C(=O)O)cc2)cc1OC.
What is the InChIKey of 4-[[1-(3,4-dimethoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]sulfonyl]benzoic acid?
The InChIKey is AUMCMZWWHSCBHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O6S/c1-29-19-10-7-16(14-20(19)30-2)21-18-4-3-11-23(18)12-13-24(21)31(27,28)17-8-5-15(6-9-17)22(25)26/h3-11,14,21H,12-13H2,1-2H3,(H,25,26).
What are the key properties of 4-[[1-(3,4-dimethoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]sulfonyl]benzoic acid?
4-[[1-(3,4-dimethoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]sulfonyl]benzoic acid has a molecular weight of 442.49 g/mol, XLogP of 3.00, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(3,4-dimethoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]sulfonyl]benzoic acid is sourced from PubChem (CID 43994198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).