(1S)-2-(2-methoxy-5-methylphenyl)sulfonyl-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine

C16H20N2O3S — CID 8796372

IUPAC(1S)-2-(2-methoxy-5-methylphenyl)sulfonyl-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine
SMILESCOc1ccc(C)cc1S(=O)(=O)N1CCn2cccc2[C@@H]1C
InChIInChI=1S/C16H20N2O3S/c1-12-6-7-15(21-3)16(11-12)22(19,20)18-10-9-17-8-4-5-14(17)13(18)2/h4-8,11,13H,9-10H2,1-3H3/t13-/m0/s1
InChIKeyWQYAWHDRSWKFEL-ZDUSSCGKSA-N
MW320.41 g/mol
LogP2.57
Rot. Bonds3

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

(1S)-2-(2-methoxy-5-methylphenyl)sulfonyl-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine (PubChem CID 8796372) has the molecular formula C16H20N2O3S and a molecular weight of 320.41 g/mol. Its IUPAC name is (1S)-2-(2-methoxy-5-methylphenyl)sulfonyl-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine.

Molecular Properties

Compound Name(1S)-2-(2-methoxy-5-methylphenyl)sulfonyl-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine
PubChem CID8796372
Molecular FormulaC16H20N2O3S
Molecular Weight320.41 g/mol
Exact Mass320.12
IUPAC Name(1S)-2-(2-methoxy-5-methylphenyl)sulfonyl-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine
SMILESCOc1ccc(C)cc1S(=O)(=O)N1CCn2cccc2[C@@H]1C
InChIInChI=1S/C16H20N2O3S/c1-12-6-7-15(21-3)16(11-12)22(19,20)18-10-9-17-8-4-5-14(17)13(18)2/h4-8,11,13H,9-10H2,1-3H3/t13-/m0/s1
InChIKeyWQYAWHDRSWKFEL-ZDUSSCGKSA-N
XLogP2.57
TPSA51.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.41
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(1S)-2-(2,5-dimethoxyphenyl)sulfonyl-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine
CID 7999096
(1R)-2-(2-methoxy-5-methylphenyl)sulfonyl-1,6-dimethyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine
CID 8799665
3-(2-methoxy-5-methylphenyl)sulfonyl-2-methyl-1,3-thiazolidine
CID 122331622
2-(5-fluoro-2-methylphenyl)sulfonyl-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine
CID 55689553
2-(2,5-dimethoxyphenyl)sulfonyl-1-pyridin-4-yl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine
CID 43994348
1,4-bis[(2-methoxy-5-methylphenyl)sulfonyl]piperazine
CID 1125110
1-(2-methoxy-5-methylphenyl)sulfonyl-7-methyl-1,4-diazepane
CID 82252096
2-(3-bromophenyl)sulfonyl-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine
CID 4804000
1-(2-methoxy-5-methylphenyl)sulfonyl-5-methyl-1,4-diazepane
CID 82252101
(1R)-2-(2,5-dichloro-3,6-dimethylphenyl)sulfonyl-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine
CID 29346767
(1S)-2-(2,5-dichloro-3,6-dimethylphenyl)sulfonyl-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine
CID 29346765
1-[4-(2-methoxy-5-methylphenyl)sulfonyl-3-methylpiperazin-1-yl]-2-methylpropan-2-ol
CID 126808932

Frequently Asked Questions

What is the IUPAC name of (1S)-2-(2-methoxy-5-methylphenyl)sulfonyl-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine?
The IUPAC name of (1S)-2-(2-methoxy-5-methylphenyl)sulfonyl-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine (CID 8796372) is (1S)-2-(2-methoxy-5-methylphenyl)sulfonyl-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine.
What is the SMILES notation for (1S)-2-(2-methoxy-5-methylphenyl)sulfonyl-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine?
The canonical SMILES for (1S)-2-(2-methoxy-5-methylphenyl)sulfonyl-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine is COc1ccc(C)cc1S(=O)(=O)N1CCn2cccc2[C@@H]1C.
What is the InChIKey of (1S)-2-(2-methoxy-5-methylphenyl)sulfonyl-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine?
The InChIKey is WQYAWHDRSWKFEL-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H20N2O3S/c1-12-6-7-15(21-3)16(11-12)22(19,20)18-10-9-17-8-4-5-14(17)13(18)2/h4-8,11,13H,9-10H2,1-3H3/t13-/m0/s1.
What are the key properties of (1S)-2-(2-methoxy-5-methylphenyl)sulfonyl-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine?
(1S)-2-(2-methoxy-5-methylphenyl)sulfonyl-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine has a molecular weight of 320.41 g/mol, XLogP of 2.57, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2-(2-methoxy-5-methylphenyl)sulfonyl-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine is sourced from PubChem (CID 8796372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).