1-[4-[[(1R)-1-(4-methylphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]sulfonyl]phenyl]ethanone

C22H22N2O3S — CID 7387227

IUPAC1-[4-[[(1R)-1-(4-methylphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]sulfonyl]phenyl]ethanone
SMILESCC(=O)c1ccc(S(=O)(=O)N2CCn3cccc3[C@H]2c2ccc(C)cc2)cc1
InChIInChI=1S/C22H22N2O3S/c1-16-5-7-19(8-6-16)22-21-4-3-13-23(21)14-15-24(22)28(26,27)20-11-9-18(10-12-20)17(2)25/h3-13,22H,14-15H2,1-2H3/t22-/m1/s1
InChIKeyTYGLBKURVOLMRZ-JOCHJYFZSA-N
MW394.50 g/mol
LogP3.79
Rot. Bonds4

About 1-[4-[[(1R)-1-(4-methylphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]sulfonyl]phenyl]ethanone

1-[4-[[(1R)-1-(4-methylphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]sulfonyl]phenyl]ethanone (PubChem CID 7387227) has the molecular formula C22H22N2O3S and a molecular weight of 394.50 g/mol. Its IUPAC name is 1-[4-[[(1R)-1-(4-methylphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]sulfonyl]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[[(1R)-1-(4-methylphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]sulfonyl]phenyl]ethanone
PubChem CID7387227
Molecular FormulaC22H22N2O3S
Molecular Weight394.50 g/mol
Exact Mass394.14
IUPAC Name1-[4-[[(1R)-1-(4-methylphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]sulfonyl]phenyl]ethanone
SMILESCC(=O)c1ccc(S(=O)(=O)N2CCn3cccc3[C@H]2c2ccc(C)cc2)cc1
InChIInChI=1S/C22H22N2O3S/c1-16-5-7-19(8-6-16)22-21-4-3-13-23(21)14-15-24(22)28(26,27)20-11-9-18(10-12-20)17(2)25/h3-13,22H,14-15H2,1-2H3/t22-/m1/s1
InChIKeyTYGLBKURVOLMRZ-JOCHJYFZSA-N
XLogP3.79
TPSA59.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.50
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(1S)-2-(4-bromophenyl)sulfonyl-1-(4-methylphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine
CID 42554106
(1R)-2-(4-bromophenyl)sulfonyl-1-(4-methylphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine
CID 42554107
1-(4-chlorophenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine
CID 18580481
(1R)-1-(4-methylphenyl)-2-(4-nitrophenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine
CID 7387223
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-(4-methylphenyl)-2-methylsulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine
CID 42782458
N-[4-[[(1R)-1-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]sulfonyl]phenyl]acetamide
CID 7386954
(1R)-2-(4-methylphenyl)sulfonyl-1-thiophen-2-yl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine
CID 7387284
4-[[1-(3,4-dimethoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]sulfonyl]benzoic acid
CID 43994198
1-(4-methylphenyl)-2-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine
CID 5043551
(1R)-N,N-dimethyl-1-(4-methylphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-sulfonamide
CID 7387277
N,N-dimethyl-1-(4-methylphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-sulfonamide
CID 18580534

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[(1R)-1-(4-methylphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]sulfonyl]phenyl]ethanone?
The IUPAC name of 1-[4-[[(1R)-1-(4-methylphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]sulfonyl]phenyl]ethanone (CID 7387227) is 1-[4-[[(1R)-1-(4-methylphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]sulfonyl]phenyl]ethanone.
What is the SMILES notation for 1-[4-[[(1R)-1-(4-methylphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]sulfonyl]phenyl]ethanone?
The canonical SMILES for 1-[4-[[(1R)-1-(4-methylphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]sulfonyl]phenyl]ethanone is CC(=O)c1ccc(S(=O)(=O)N2CCn3cccc3[C@H]2c2ccc(C)cc2)cc1.
What is the InChIKey of 1-[4-[[(1R)-1-(4-methylphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]sulfonyl]phenyl]ethanone?
The InChIKey is TYGLBKURVOLMRZ-JOCHJYFZSA-N. The full InChI is InChI=1S/C22H22N2O3S/c1-16-5-7-19(8-6-16)22-21-4-3-13-23(21)14-15-24(22)28(26,27)20-11-9-18(10-12-20)17(2)25/h3-13,22H,14-15H2,1-2H3/t22-/m1/s1.
What are the key properties of 1-[4-[[(1R)-1-(4-methylphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]sulfonyl]phenyl]ethanone?
1-[4-[[(1R)-1-(4-methylphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]sulfonyl]phenyl]ethanone has a molecular weight of 394.50 g/mol, XLogP of 3.79, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[(1R)-1-(4-methylphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]sulfonyl]phenyl]ethanone is sourced from PubChem (CID 7387227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).