1-methyl-2-(2-methyl-6-nitrophenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine

C15H17N3O4S — CID 55907573

IUPAC1-methyl-2-(2-methyl-6-nitrophenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine
SMILESCc1cccc([N+](=O)[O-])c1S(=O)(=O)N1CCn2cccc2C1C
InChIInChI=1S/C15H17N3O4S/c1-11-5-3-6-14(18(19)20)15(11)23(21,22)17-10-9-16-8-4-7-13(16)12(17)2/h3-8,12H,9-10H2,1-2H3
InChIKeyKWGXVNWLNYMTTQ-UHFFFAOYSA-N
MW335.39 g/mol
LogP2.47
Rot. Bonds3

About 1-methyl-2-(2-methyl-6-nitrophenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine

1-methyl-2-(2-methyl-6-nitrophenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine (PubChem CID 55907573) has the molecular formula C15H17N3O4S and a molecular weight of 335.39 g/mol. Its IUPAC name is 1-methyl-2-(2-methyl-6-nitrophenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine.

Molecular Properties

Compound Name1-methyl-2-(2-methyl-6-nitrophenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine
PubChem CID55907573
Molecular FormulaC15H17N3O4S
Molecular Weight335.39 g/mol
Exact Mass335.09
IUPAC Name1-methyl-2-(2-methyl-6-nitrophenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine
SMILESCc1cccc([N+](=O)[O-])c1S(=O)(=O)N1CCn2cccc2C1C
InChIInChI=1S/C15H17N3O4S/c1-11-5-3-6-14(18(19)20)15(11)23(21,22)17-10-9-16-8-4-7-13(16)12(17)2/h3-8,12H,9-10H2,1-2H3
InChIKeyKWGXVNWLNYMTTQ-UHFFFAOYSA-N
XLogP2.47
TPSA85.45 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.39
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(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
3-methyl-1-(2-methyl-6-nitrophenyl)sulfonylpiperidin-2-amine
CID 107070815
2,3-dimethyl-1-(2-methyl-6-nitrophenyl)sulfonylpiperazine;hydrochloride
CID 120725621
(2R,5R)-2,5-dimethyl-4-(2-methyl-6-nitrophenyl)sulfonylmorpholine
CID 98720380
2-(5-fluoro-2-methylphenyl)sulfonyl-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine
CID 55689553
2-(3-bromophenyl)sulfonyl-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine
CID 4804000
1-(2-methyl-6-nitrophenyl)sulfonylpiperidin-4-amine;hydrochloride
CID 119959318
(3S)-1-(2-methyl-6-nitrophenyl)sulfonylpyrrolidin-3-amine
CID 115302171
(3R)-1-(2-methyl-6-nitrophenyl)sulfonylpyrrolidin-3-amine;hydrochloride
CID 119962817
1-(2-methyl-6-nitrophenyl)sulfonylpiperidine-4-carbaldehyde
CID 63845195
5-methyl-1-(2-methyl-6-nitrophenyl)sulfonylpiperidin-3-amine
CID 79994162

Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-(2-methyl-6-nitrophenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine?
The IUPAC name of 1-methyl-2-(2-methyl-6-nitrophenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine (CID 55907573) is 1-methyl-2-(2-methyl-6-nitrophenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine.
What is the SMILES notation for 1-methyl-2-(2-methyl-6-nitrophenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine?
The canonical SMILES for 1-methyl-2-(2-methyl-6-nitrophenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine is Cc1cccc([N+](=O)[O-])c1S(=O)(=O)N1CCn2cccc2C1C.
What is the InChIKey of 1-methyl-2-(2-methyl-6-nitrophenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine?
The InChIKey is KWGXVNWLNYMTTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O4S/c1-11-5-3-6-14(18(19)20)15(11)23(21,22)17-10-9-16-8-4-7-13(16)12(17)2/h3-8,12H,9-10H2,1-2H3.
What are the key properties of 1-methyl-2-(2-methyl-6-nitrophenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine?
1-methyl-2-(2-methyl-6-nitrophenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine has a molecular weight of 335.39 g/mol, XLogP of 2.47, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-(2-methyl-6-nitrophenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine is sourced from PubChem (CID 55907573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).