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

C21H24N4O3S — CID 154581614

IUPAC2-[5-(2-methoxyphenyl)sulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-methylbenzimidazole
SMILESCOc1ccccc1S(=O)(=O)N1CC2CN(c3nc4ccccc4n3C)CC2C1
InChIInChI=1S/C21H24N4O3S/c1-23-18-8-4-3-7-17(18)22-21(23)24-11-15-13-25(14-16(15)12-24)29(26,27)20-10-6-5-9-19(20)28-2/h3-10,15-16H,11-14H2,1-2H3
InChIKeyMHSFNEWHHMLJFD-UHFFFAOYSA-N
MW412.52 g/mol
LogP2.34
Rot. Bonds4

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

2-[5-(2-methoxyphenyl)sulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-methylbenzimidazole (PubChem CID 154581614) has the molecular formula C21H24N4O3S and a molecular weight of 412.52 g/mol. Its IUPAC name is 2-[5-(2-methoxyphenyl)sulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-methylbenzimidazole.

Molecular Properties

Compound Name2-[5-(2-methoxyphenyl)sulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-methylbenzimidazole
PubChem CID154581614
Molecular FormulaC21H24N4O3S
Molecular Weight412.52 g/mol
Exact Mass412.16
IUPAC Name2-[5-(2-methoxyphenyl)sulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-methylbenzimidazole
SMILESCOc1ccccc1S(=O)(=O)N1CC2CN(c3nc4ccccc4n3C)CC2C1
InChIInChI=1S/C21H24N4O3S/c1-23-18-8-4-3-7-17(18)22-21(23)24-11-15-13-25(14-16(15)12-24)29(26,27)20-10-6-5-9-19(20)28-2/h3-10,15-16H,11-14H2,1-2H3
InChIKeyMHSFNEWHHMLJFD-UHFFFAOYSA-N
XLogP2.34
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.52
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(2-methoxyphenyl)sulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-methylbenzimidazole?
The IUPAC name of 2-[5-(2-methoxyphenyl)sulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-methylbenzimidazole (CID 154581614) is 2-[5-(2-methoxyphenyl)sulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-methylbenzimidazole.
What is the SMILES notation for 2-[5-(2-methoxyphenyl)sulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-methylbenzimidazole?
The canonical SMILES for 2-[5-(2-methoxyphenyl)sulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-methylbenzimidazole is COc1ccccc1S(=O)(=O)N1CC2CN(c3nc4ccccc4n3C)CC2C1.
What is the InChIKey of 2-[5-(2-methoxyphenyl)sulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-methylbenzimidazole?
The InChIKey is MHSFNEWHHMLJFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O3S/c1-23-18-8-4-3-7-17(18)22-21(23)24-11-15-13-25(14-16(15)12-24)29(26,27)20-10-6-5-9-19(20)28-2/h3-10,15-16H,11-14H2,1-2H3.
What are the key properties of 2-[5-(2-methoxyphenyl)sulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-methylbenzimidazole?
2-[5-(2-methoxyphenyl)sulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-methylbenzimidazole has a molecular weight of 412.52 g/mol, XLogP of 2.34, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(2-methoxyphenyl)sulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-methylbenzimidazole is sourced from PubChem (CID 154581614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).