1-(2-fluorophenyl)-2-(4-methoxy-3-methylphenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine

C21H21FN2O3S — CID 16830364

IUPAC1-(2-fluorophenyl)-2-(4-methoxy-3-methylphenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine
SMILESCOc1ccc(S(=O)(=O)N2CCn3cccc3C2c2ccccc2F)cc1C
InChIInChI=1S/C21H21FN2O3S/c1-15-14-16(9-10-20(15)27-2)28(25,26)24-13-12-23-11-5-8-19(23)21(24)17-6-3-4-7-18(17)22/h3-11,14,21H,12-13H2,1-2H3
InChIKeyKOMQFRICGKTHHP-UHFFFAOYSA-N
MW400.48 g/mol
LogP3.74
Rot. Bonds4

About 1-(2-fluorophenyl)-2-(4-methoxy-3-methylphenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine

1-(2-fluorophenyl)-2-(4-methoxy-3-methylphenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine (PubChem CID 16830364) has the molecular formula C21H21FN2O3S and a molecular weight of 400.48 g/mol. Its IUPAC name is 1-(2-fluorophenyl)-2-(4-methoxy-3-methylphenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine.

Molecular Properties

Compound Name1-(2-fluorophenyl)-2-(4-methoxy-3-methylphenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine
PubChem CID16830364
Molecular FormulaC21H21FN2O3S
Molecular Weight400.48 g/mol
Exact Mass400.13
IUPAC Name1-(2-fluorophenyl)-2-(4-methoxy-3-methylphenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine
SMILESCOc1ccc(S(=O)(=O)N2CCn3cccc3C2c2ccccc2F)cc1C
InChIInChI=1S/C21H21FN2O3S/c1-15-14-16(9-10-20(15)27-2)28(25,26)24-13-12-23-11-5-8-19(23)21(24)17-6-3-4-7-18(17)22/h3-11,14,21H,12-13H2,1-2H3
InChIKeyKOMQFRICGKTHHP-UHFFFAOYSA-N
XLogP3.74
TPSA51.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2-fluorophenyl)-2-(4-methoxy-3-methylphenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine?
The IUPAC name of 1-(2-fluorophenyl)-2-(4-methoxy-3-methylphenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine (CID 16830364) is 1-(2-fluorophenyl)-2-(4-methoxy-3-methylphenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine.
What is the SMILES notation for 1-(2-fluorophenyl)-2-(4-methoxy-3-methylphenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine?
The canonical SMILES for 1-(2-fluorophenyl)-2-(4-methoxy-3-methylphenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine is COc1ccc(S(=O)(=O)N2CCn3cccc3C2c2ccccc2F)cc1C.
What is the InChIKey of 1-(2-fluorophenyl)-2-(4-methoxy-3-methylphenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine?
The InChIKey is KOMQFRICGKTHHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN2O3S/c1-15-14-16(9-10-20(15)27-2)28(25,26)24-13-12-23-11-5-8-19(23)21(24)17-6-3-4-7-18(17)22/h3-11,14,21H,12-13H2,1-2H3.
What are the key properties of 1-(2-fluorophenyl)-2-(4-methoxy-3-methylphenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine?
1-(2-fluorophenyl)-2-(4-methoxy-3-methylphenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine has a molecular weight of 400.48 g/mol, XLogP of 3.74, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluorophenyl)-2-(4-methoxy-3-methylphenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine is sourced from PubChem (CID 16830364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).