1-methyl-2-[5-(2-methylpropylsulfonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]benzimidazole

C18H26N4O2S — CID 154581406

IUPAC1-methyl-2-[5-(2-methylpropylsulfonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]benzimidazole
SMILESCC(C)CS(=O)(=O)N1CC2CN(c3nc4ccccc4n3C)CC2C1
InChIInChI=1S/C18H26N4O2S/c1-13(2)12-25(23,24)22-10-14-8-21(9-15(14)11-22)18-19-16-6-4-5-7-17(16)20(18)3/h4-7,13-15H,8-12H2,1-3H3
InChIKeyUNFVDIIUOYDVPF-UHFFFAOYSA-N
MW362.50 g/mol
LogP1.93
Rot. Bonds4

About 1-methyl-2-[5-(2-methylpropylsulfonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]benzimidazole

1-methyl-2-[5-(2-methylpropylsulfonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]benzimidazole (PubChem CID 154581406) has the molecular formula C18H26N4O2S and a molecular weight of 362.50 g/mol. Its IUPAC name is 1-methyl-2-[5-(2-methylpropylsulfonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]benzimidazole.

Molecular Properties

Compound Name1-methyl-2-[5-(2-methylpropylsulfonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]benzimidazole
PubChem CID154581406
Molecular FormulaC18H26N4O2S
Molecular Weight362.50 g/mol
Exact Mass362.18
IUPAC Name1-methyl-2-[5-(2-methylpropylsulfonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]benzimidazole
SMILESCC(C)CS(=O)(=O)N1CC2CN(c3nc4ccccc4n3C)CC2C1
InChIInChI=1S/C18H26N4O2S/c1-13(2)12-25(23,24)22-10-14-8-21(9-15(14)11-22)18-19-16-6-4-5-7-17(16)20(18)3/h4-7,13-15H,8-12H2,1-3H3
InChIKeyUNFVDIIUOYDVPF-UHFFFAOYSA-N
XLogP1.93
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.50
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[5-(2-methoxyphenyl)sulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-methylbenzimidazole
CID 154581614
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
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
2-[3-(difluoromethyl)azetidin-1-yl]-1-methylbenzimidazole
CID 122270125
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
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
(3,3-difluorocyclobutyl)-[2-(1-methylbenzimidazol-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone
CID 154581342
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
(2-methylpyrazol-3-yl)-[2-(1-propan-2-ylbenzimidazol-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone
CID 154883766
1-methyl-2-[(3S)-3-propan-2-ylpiperazin-1-yl]benzimidazole
CID 129391666
[1-(1-methylbenzimidazol-2-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168676295
N-methyl-N-[1-(1-methylbenzimidazol-2-yl)piperidin-4-yl]cyclopropanesulfonamide
CID 163349592

Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-[5-(2-methylpropylsulfonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]benzimidazole?
The IUPAC name of 1-methyl-2-[5-(2-methylpropylsulfonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]benzimidazole (CID 154581406) is 1-methyl-2-[5-(2-methylpropylsulfonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]benzimidazole.
What is the SMILES notation for 1-methyl-2-[5-(2-methylpropylsulfonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]benzimidazole?
The canonical SMILES for 1-methyl-2-[5-(2-methylpropylsulfonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]benzimidazole is CC(C)CS(=O)(=O)N1CC2CN(c3nc4ccccc4n3C)CC2C1.
What is the InChIKey of 1-methyl-2-[5-(2-methylpropylsulfonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]benzimidazole?
The InChIKey is UNFVDIIUOYDVPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4O2S/c1-13(2)12-25(23,24)22-10-14-8-21(9-15(14)11-22)18-19-16-6-4-5-7-17(16)20(18)3/h4-7,13-15H,8-12H2,1-3H3.
What are the key properties of 1-methyl-2-[5-(2-methylpropylsulfonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]benzimidazole?
1-methyl-2-[5-(2-methylpropylsulfonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]benzimidazole has a molecular weight of 362.50 g/mol, XLogP of 1.93, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-[5-(2-methylpropylsulfonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]benzimidazole is sourced from PubChem (CID 154581406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).