1-[3-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylsulfonyl)-2-methylphenyl]phenyl]ethanone

C22H26N2O3S — CID 170502585

IUPAC1-[3-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylsulfonyl)-2-methylphenyl]phenyl]ethanone
SMILESCC(=O)c1cccc(-c2ccc(S(=O)(=O)N3CCN4CCCC4C3)cc2C)c1
InChIInChI=1S/C22H26N2O3S/c1-16-13-21(8-9-22(16)19-6-3-5-18(14-19)17(2)25)28(26,27)24-12-11-23-10-4-7-20(23)15-24/h3,5-6,8-9,13-14,20H,4,7,10-12,15H2,1-2H3
InChIKeyRMWOTTJASWGPTD-UHFFFAOYSA-N
MW398.53 g/mol
LogP3.33
Rot. Bonds4

About 1-[3-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylsulfonyl)-2-methylphenyl]phenyl]ethanone

1-[3-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylsulfonyl)-2-methylphenyl]phenyl]ethanone (PubChem CID 170502585) has the molecular formula C22H26N2O3S and a molecular weight of 398.53 g/mol. Its IUPAC name is 1-[3-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylsulfonyl)-2-methylphenyl]phenyl]ethanone.

Molecular Properties

Compound Name1-[3-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylsulfonyl)-2-methylphenyl]phenyl]ethanone
PubChem CID170502585
Molecular FormulaC22H26N2O3S
Molecular Weight398.53 g/mol
Exact Mass398.17
IUPAC Name1-[3-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylsulfonyl)-2-methylphenyl]phenyl]ethanone
SMILESCC(=O)c1cccc(-c2ccc(S(=O)(=O)N3CCN4CCCC4C3)cc2C)c1
InChIInChI=1S/C22H26N2O3S/c1-16-13-21(8-9-22(16)19-6-3-5-18(14-19)17(2)25)28(26,27)24-12-11-23-10-4-7-20(23)15-24/h3,5-6,8-9,13-14,20H,4,7,10-12,15H2,1-2H3
InChIKeyRMWOTTJASWGPTD-UHFFFAOYSA-N
XLogP3.33
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.53
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[3-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylsulfonyl)-2-methylphenyl]phenyl]ethanone with MolForge

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Related Compounds

[3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylsulfonyl)phenyl]methanol
CID 79937525
2-(benzenesulfonyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 6465871
(9aS)-2-(4-methyl-3-nitrophenyl)sulfonyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
CID 124741828
1-cyclopentyl-4-(3,4-dimethylphenyl)sulfonylpiperazine
CID 110708923
5-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylsulfonyl)-1H-pyridin-2-one
CID 54877089
1-cycloheptyl-4-(3,4-dimethylphenyl)sulfonylpiperazine
CID 113074953
1-[3-[3-(triazol-2-yl)pyrrolidin-1-yl]sulfonylphenyl]ethanone
CID 121178845
[5-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylsulfonyl)-2-fluorophenyl]methanol
CID 79935533
1-[3-(3-aminopyrrolidin-1-yl)sulfonylphenyl]ethanone
CID 62067980
azetidin-1-yl-[3-[(3S)-3-piperidin-1-ylpyrrolidin-1-yl]sulfonylphenyl]methanone
CID 99940561
1-[3-[(3S)-3-methylsulfonylpyrrolidin-1-yl]sulfonylphenyl]ethanone
CID 97354833
1-[3-(3-hydroxy-4-methylpiperidin-1-yl)sulfonylphenyl]ethanone
CID 103896772

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylsulfonyl)-2-methylphenyl]phenyl]ethanone?
The IUPAC name of 1-[3-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylsulfonyl)-2-methylphenyl]phenyl]ethanone (CID 170502585) is 1-[3-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylsulfonyl)-2-methylphenyl]phenyl]ethanone.
What is the SMILES notation for 1-[3-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylsulfonyl)-2-methylphenyl]phenyl]ethanone?
The canonical SMILES for 1-[3-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylsulfonyl)-2-methylphenyl]phenyl]ethanone is CC(=O)c1cccc(-c2ccc(S(=O)(=O)N3CCN4CCCC4C3)cc2C)c1.
What is the InChIKey of 1-[3-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylsulfonyl)-2-methylphenyl]phenyl]ethanone?
The InChIKey is RMWOTTJASWGPTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O3S/c1-16-13-21(8-9-22(16)19-6-3-5-18(14-19)17(2)25)28(26,27)24-12-11-23-10-4-7-20(23)15-24/h3,5-6,8-9,13-14,20H,4,7,10-12,15H2,1-2H3.
What are the key properties of 1-[3-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylsulfonyl)-2-methylphenyl]phenyl]ethanone?
1-[3-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylsulfonyl)-2-methylphenyl]phenyl]ethanone has a molecular weight of 398.53 g/mol, XLogP of 3.33, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylsulfonyl)-2-methylphenyl]phenyl]ethanone is sourced from PubChem (CID 170502585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).