2-[5-(1-ethyl-3,5-dimethylpyrazol-4-yl)sulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-methylbenzimidazole

C21H28N6O2S — CID 154581565

IUPAC2-[5-(1-ethyl-3,5-dimethylpyrazol-4-yl)sulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-methylbenzimidazole
SMILESCCn1nc(C)c(S(=O)(=O)N2CC3CN(c4nc5ccccc5n4C)CC3C2)c1C
InChIInChI=1S/C21H28N6O2S/c1-5-27-15(3)20(14(2)23-27)30(28,29)26-12-16-10-25(11-17(16)13-26)21-22-18-8-6-7-9-19(18)24(21)4/h6-9,16-17H,5,10-13H2,1-4H3
InChIKeyZRLHKSNNCIMHRK-UHFFFAOYSA-N
MW428.56 g/mol
LogP2.16
Rot. Bonds4

About 2-[5-(1-ethyl-3,5-dimethylpyrazol-4-yl)sulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-methylbenzimidazole

2-[5-(1-ethyl-3,5-dimethylpyrazol-4-yl)sulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-methylbenzimidazole (PubChem CID 154581565) has the molecular formula C21H28N6O2S and a molecular weight of 428.56 g/mol. Its IUPAC name is 2-[5-(1-ethyl-3,5-dimethylpyrazol-4-yl)sulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-methylbenzimidazole.

Molecular Properties

Compound Name2-[5-(1-ethyl-3,5-dimethylpyrazol-4-yl)sulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-methylbenzimidazole
PubChem CID154581565
Molecular FormulaC21H28N6O2S
Molecular Weight428.56 g/mol
Exact Mass428.20
IUPAC Name2-[5-(1-ethyl-3,5-dimethylpyrazol-4-yl)sulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-methylbenzimidazole
SMILESCCn1nc(C)c(S(=O)(=O)N2CC3CN(c4nc5ccccc5n4C)CC3C2)c1C
InChIInChI=1S/C21H28N6O2S/c1-5-27-15(3)20(14(2)23-27)30(28,29)26-12-16-10-25(11-17(16)13-26)21-22-18-8-6-7-9-19(18)24(21)4/h6-9,16-17H,5,10-13H2,1-4H3
InChIKeyZRLHKSNNCIMHRK-UHFFFAOYSA-N
XLogP2.16
TPSA76.26 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.56
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[5-(1-ethyl-3,5-dimethylpyrazol-4-yl)sulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-methylbenzimidazole with MolForge

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Related Compounds

1-propan-2-yl-2-[5-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]benzimidazole
CID 154883849
3,5-dimethyl-4-[[2-(1-methylbenzimidazol-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]sulfonyl]-1,2-oxazole
CID 154581532
1-methyl-2-[5-(2-methylpropylsulfonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]benzimidazole
CID 154581406
2-[5-(2-methoxyphenyl)sulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-methylbenzimidazole
CID 154581614
3-(1-ethyl-3,5-dimethylpyrazol-4-yl)sulfonyl-1,2,4,5-tetrahydro-3-benzazepine
CID 71997545
2-[3-(difluoromethyl)azetidin-1-yl]-1-methylbenzimidazole
CID 122270125
cyclopent-3-en-1-yl-[2-(1-methylbenzimidazol-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone
CID 154830679
3-methyl-5-[[5-(1-methylbenzimidazol-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-1,2,4-oxadiazole
CID 154580552
(1S)-1-phenyl-3-[5-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propan-1-amine
CID 69146873
1-(1-ethyl-3,5-dimethylpyrazol-4-yl)sulfonyl-4-(4-methylphenoxy)piperidine
CID 72548861
(3,3-difluorocyclobutyl)-[2-(1-methylbenzimidazol-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone
CID 154581342
N-(1-ethyl-3,5-dimethylpyrazol-4-yl)-2-[(3S)-3-(1-methylbenzimidazol-2-yl)piperidin-1-yl]acetamide
CID 92626417

Frequently Asked Questions

What is the IUPAC name of 2-[5-(1-ethyl-3,5-dimethylpyrazol-4-yl)sulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-methylbenzimidazole?
The IUPAC name of 2-[5-(1-ethyl-3,5-dimethylpyrazol-4-yl)sulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-methylbenzimidazole (CID 154581565) is 2-[5-(1-ethyl-3,5-dimethylpyrazol-4-yl)sulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-methylbenzimidazole.
What is the SMILES notation for 2-[5-(1-ethyl-3,5-dimethylpyrazol-4-yl)sulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-methylbenzimidazole?
The canonical SMILES for 2-[5-(1-ethyl-3,5-dimethylpyrazol-4-yl)sulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-methylbenzimidazole is CCn1nc(C)c(S(=O)(=O)N2CC3CN(c4nc5ccccc5n4C)CC3C2)c1C.
What is the InChIKey of 2-[5-(1-ethyl-3,5-dimethylpyrazol-4-yl)sulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-methylbenzimidazole?
The InChIKey is ZRLHKSNNCIMHRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N6O2S/c1-5-27-15(3)20(14(2)23-27)30(28,29)26-12-16-10-25(11-17(16)13-26)21-22-18-8-6-7-9-19(18)24(21)4/h6-9,16-17H,5,10-13H2,1-4H3.
What are the key properties of 2-[5-(1-ethyl-3,5-dimethylpyrazol-4-yl)sulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-methylbenzimidazole?
2-[5-(1-ethyl-3,5-dimethylpyrazol-4-yl)sulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-methylbenzimidazole has a molecular weight of 428.56 g/mol, XLogP of 2.16, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(1-ethyl-3,5-dimethylpyrazol-4-yl)sulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-methylbenzimidazole is sourced from PubChem (CID 154581565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).