(1R)-2-(2-methoxy-5-methylphenyl)sulfonyl-1,6-dimethyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine

C17H22N2O3S — CID 8799665

IUPAC(1R)-2-(2-methoxy-5-methylphenyl)sulfonyl-1,6-dimethyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine
SMILESCOc1ccc(C)cc1S(=O)(=O)N1CCn2c(C)ccc2[C@H]1C
InChIInChI=1S/C17H22N2O3S/c1-12-5-8-16(22-4)17(11-12)23(20,21)19-10-9-18-13(2)6-7-15(18)14(19)3/h5-8,11,14H,9-10H2,1-4H3/t14-/m1/s1
InChIKeyLNTLLJAERYMHKJ-CQSZACIVSA-N
MW334.44 g/mol
LogP2.88
Rot. Bonds3

About (1R)-2-(2-methoxy-5-methylphenyl)sulfonyl-1,6-dimethyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine

(1R)-2-(2-methoxy-5-methylphenyl)sulfonyl-1,6-dimethyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine (PubChem CID 8799665) has the molecular formula C17H22N2O3S and a molecular weight of 334.44 g/mol. Its IUPAC name is (1R)-2-(2-methoxy-5-methylphenyl)sulfonyl-1,6-dimethyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine.

Molecular Properties

Compound Name(1R)-2-(2-methoxy-5-methylphenyl)sulfonyl-1,6-dimethyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine
PubChem CID8799665
Molecular FormulaC17H22N2O3S
Molecular Weight334.44 g/mol
Exact Mass334.14
IUPAC Name(1R)-2-(2-methoxy-5-methylphenyl)sulfonyl-1,6-dimethyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine
SMILESCOc1ccc(C)cc1S(=O)(=O)N1CCn2c(C)ccc2[C@H]1C
InChIInChI=1S/C17H22N2O3S/c1-12-5-8-16(22-4)17(11-12)23(20,21)19-10-9-18-13(2)6-7-15(18)14(19)3/h5-8,11,14H,9-10H2,1-4H3/t14-/m1/s1
InChIKeyLNTLLJAERYMHKJ-CQSZACIVSA-N
XLogP2.88
TPSA51.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.44
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(1S)-2-(2-methoxy-5-methylphenyl)sulfonyl-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine
CID 8796372
3-(2-methoxy-5-methylphenyl)sulfonyl-2-methyl-1,3-thiazolidine
CID 122331622
1,4-bis[(2-methoxy-5-methylphenyl)sulfonyl]piperazine
CID 1125110
1-(2-methoxy-5-methylphenyl)sulfonyl-7-methyl-1,4-diazepane
CID 82252096
(1S)-2-(2,5-dimethoxyphenyl)sulfonyl-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine
CID 7999096
1-[4-(2-methoxy-5-methylphenyl)sulfonyl-3-methylpiperazin-1-yl]-2-methylpropan-2-ol
CID 126808932
1-(2-methoxy-5-methylphenyl)sulfonyl-4-methylpiperazine
CID 746471
4-(2-methoxy-5-methylphenyl)sulfonyl-2,6-dimethylmorpholine
CID 2933021
(2S)-1-(2-methoxy-5-methylphenyl)sulfonylpiperidine-2-carboxamide
CID 8799587
1-(2-methoxy-5-methylphenyl)sulfonyl-5-methyl-1,4-diazepane
CID 82252101
2-(benzenesulfonylmethyl)-1-(2-methoxy-5-methylphenyl)sulfonylpyrrolidine
CID 90585735
4-(2-methoxy-5-methylphenyl)sulfonylpiperazine-2,6-dione
CID 66085376

Frequently Asked Questions

What is the IUPAC name of (1R)-2-(2-methoxy-5-methylphenyl)sulfonyl-1,6-dimethyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine?
The IUPAC name of (1R)-2-(2-methoxy-5-methylphenyl)sulfonyl-1,6-dimethyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine (CID 8799665) is (1R)-2-(2-methoxy-5-methylphenyl)sulfonyl-1,6-dimethyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine.
What is the SMILES notation for (1R)-2-(2-methoxy-5-methylphenyl)sulfonyl-1,6-dimethyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine?
The canonical SMILES for (1R)-2-(2-methoxy-5-methylphenyl)sulfonyl-1,6-dimethyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine is COc1ccc(C)cc1S(=O)(=O)N1CCn2c(C)ccc2[C@H]1C.
What is the InChIKey of (1R)-2-(2-methoxy-5-methylphenyl)sulfonyl-1,6-dimethyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine?
The InChIKey is LNTLLJAERYMHKJ-CQSZACIVSA-N. The full InChI is InChI=1S/C17H22N2O3S/c1-12-5-8-16(22-4)17(11-12)23(20,21)19-10-9-18-13(2)6-7-15(18)14(19)3/h5-8,11,14H,9-10H2,1-4H3/t14-/m1/s1.
What are the key properties of (1R)-2-(2-methoxy-5-methylphenyl)sulfonyl-1,6-dimethyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine?
(1R)-2-(2-methoxy-5-methylphenyl)sulfonyl-1,6-dimethyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine has a molecular weight of 334.44 g/mol, XLogP of 2.88, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-2-(2-methoxy-5-methylphenyl)sulfonyl-1,6-dimethyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine is sourced from PubChem (CID 8799665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).