1-(2,5-dimethoxyphenyl)-2-(2-methyl-5-nitrophenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine

C22H23N3O6S — CID 43994227

IUPAC1-(2,5-dimethoxyphenyl)-2-(2-methyl-5-nitrophenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine
SMILESCOc1ccc(OC)c(C2c3cccn3CCN2S(=O)(=O)c2cc([N+](=O)[O-])ccc2C)c1
InChIInChI=1S/C22H23N3O6S/c1-15-6-7-16(25(26)27)13-21(15)32(28,29)24-12-11-23-10-4-5-19(23)22(24)18-14-17(30-2)8-9-20(18)31-3/h4-10,13-14,22H,11-12H2,1-3H3
InChIKeyAGPJETXLQJKZIN-UHFFFAOYSA-N
MW457.51 g/mol
LogP3.52
Rot. Bonds6

About 1-(2,5-dimethoxyphenyl)-2-(2-methyl-5-nitrophenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine

1-(2,5-dimethoxyphenyl)-2-(2-methyl-5-nitrophenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine (PubChem CID 43994227) has the molecular formula C22H23N3O6S and a molecular weight of 457.51 g/mol. Its IUPAC name is 1-(2,5-dimethoxyphenyl)-2-(2-methyl-5-nitrophenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine.

Molecular Properties

Compound Name1-(2,5-dimethoxyphenyl)-2-(2-methyl-5-nitrophenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine
PubChem CID43994227
Molecular FormulaC22H23N3O6S
Molecular Weight457.51 g/mol
Exact Mass457.13
IUPAC Name1-(2,5-dimethoxyphenyl)-2-(2-methyl-5-nitrophenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine
SMILESCOc1ccc(OC)c(C2c3cccn3CCN2S(=O)(=O)c2cc([N+](=O)[O-])ccc2C)c1
InChIInChI=1S/C22H23N3O6S/c1-15-6-7-16(25(26)27)13-21(15)32(28,29)24-12-11-23-10-4-5-19(23)22(24)18-14-17(30-2)8-9-20(18)31-3/h4-10,13-14,22H,11-12H2,1-3H3
InChIKeyAGPJETXLQJKZIN-UHFFFAOYSA-N
XLogP3.52
TPSA103.91 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.51
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

2-(benzenesulfonyl)-1-(2,5-dimethoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine
CID 43994210
1-(4-fluorophenyl)-2-(2-methyl-5-nitrophenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine
CID 43994041
1-(2,5-dimethoxyphenyl)-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine
CID 43994216
1-(2,4-dimethoxyphenyl)-2-(2,4,6-trimethylphenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine
CID 43994247
2-(2,5-dimethoxyphenyl)sulfonyl-1-pyridin-4-yl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine
CID 43994348
1-(2,4-dimethoxyphenyl)-2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine
CID 43994241
(1S)-2-(2,5-dimethoxyphenyl)sulfonyl-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine
CID 7999096
N-[4-[[1-(2,4-dimethoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]sulfonyl]phenyl]acetamide
CID 43994245
1-(2-chloro-5-nitrophenyl)-2-[(2-methoxy-5-nitrophenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 46032799
(1S)-1-(2-chloro-5-nitrophenyl)-2-[(2-methoxy-5-nitrophenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 93232391
1-(2-ethylphenyl)-2-[(2-methoxy-5-nitrophenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 46032826
N-(2,5-dimethoxyphenyl)-1-(2-methyl-5-nitrophenyl)sulfonylpiperidine-4-carboxamide
CID 26414520

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethoxyphenyl)-2-(2-methyl-5-nitrophenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine?
The IUPAC name of 1-(2,5-dimethoxyphenyl)-2-(2-methyl-5-nitrophenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine (CID 43994227) is 1-(2,5-dimethoxyphenyl)-2-(2-methyl-5-nitrophenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine.
What is the SMILES notation for 1-(2,5-dimethoxyphenyl)-2-(2-methyl-5-nitrophenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine?
The canonical SMILES for 1-(2,5-dimethoxyphenyl)-2-(2-methyl-5-nitrophenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine is COc1ccc(OC)c(C2c3cccn3CCN2S(=O)(=O)c2cc([N+](=O)[O-])ccc2C)c1.
What is the InChIKey of 1-(2,5-dimethoxyphenyl)-2-(2-methyl-5-nitrophenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine?
The InChIKey is AGPJETXLQJKZIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O6S/c1-15-6-7-16(25(26)27)13-21(15)32(28,29)24-12-11-23-10-4-5-19(23)22(24)18-14-17(30-2)8-9-20(18)31-3/h4-10,13-14,22H,11-12H2,1-3H3.
What are the key properties of 1-(2,5-dimethoxyphenyl)-2-(2-methyl-5-nitrophenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine?
1-(2,5-dimethoxyphenyl)-2-(2-methyl-5-nitrophenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine has a molecular weight of 457.51 g/mol, XLogP of 3.52, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethoxyphenyl)-2-(2-methyl-5-nitrophenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine is sourced from PubChem (CID 43994227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).