2-benzyl-5-methylsulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole

C14H20N2O2S — CID 119103624

IUPAC2-benzyl-5-methylsulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
SMILESCS(=O)(=O)N1CC2CN(Cc3ccccc3)CC2C1
InChIInChI=1S/C14H20N2O2S/c1-19(17,18)16-10-13-8-15(9-14(13)11-16)7-12-5-3-2-4-6-12/h2-6,13-14H,7-11H2,1H3
InChIKeyZVSCAUDOIDGARS-UHFFFAOYSA-N
MW280.39 g/mol
LogP1.01
Rot. Bonds3

About 2-benzyl-5-methylsulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole

2-benzyl-5-methylsulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole (PubChem CID 119103624) has the molecular formula C14H20N2O2S and a molecular weight of 280.39 g/mol. Its IUPAC name is 2-benzyl-5-methylsulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole.

Molecular Properties

Compound Name2-benzyl-5-methylsulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
PubChem CID119103624
Molecular FormulaC14H20N2O2S
Molecular Weight280.39 g/mol
Exact Mass280.12
IUPAC Name2-benzyl-5-methylsulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
SMILESCS(=O)(=O)N1CC2CN(Cc3ccccc3)CC2C1
InChIInChI=1S/C14H20N2O2S/c1-19(17,18)16-10-13-8-15(9-14(13)11-16)7-12-5-3-2-4-6-12/h2-6,13-14H,7-11H2,1H3
InChIKeyZVSCAUDOIDGARS-UHFFFAOYSA-N
XLogP1.01
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.39
LogP ≤ 51.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 3233118
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2-[(4-Methylphenyl)methyl]-4-pyrrolidin-1-yl-1,2-thiazolidine 1,1-dioxide
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CID 503883
1-Benzylpyrrolidine-3-sulfonamide
CID 45791839
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CID 51360547
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CID 97459079
2-Benzyl-5-methyloctahydropyrrolo[3,4-c]pyrrole
CID 12958534
1-Benzyl-4-(trifluoromethyl)pyrrolidine-3-sulfonic acid dimethylamide
CID 129876814
2-Benzyl-4-pyrrolidin-1-yl-1,2-thiazolidine 1,1-dioxide
CID 51360519
1-(2,3-Difluorobenzyl)-4-[1-(methylsulfonyl)-3-pyrrolidinyl]piperidine
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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-5-methylsulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
The IUPAC name of 2-benzyl-5-methylsulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole (CID 119103624) is 2-benzyl-5-methylsulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole.
What is the SMILES notation for 2-benzyl-5-methylsulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
The canonical SMILES for 2-benzyl-5-methylsulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole is CS(=O)(=O)N1CC2CN(Cc3ccccc3)CC2C1.
What is the InChIKey of 2-benzyl-5-methylsulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
The InChIKey is ZVSCAUDOIDGARS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2S/c1-19(17,18)16-10-13-8-15(9-14(13)11-16)7-12-5-3-2-4-6-12/h2-6,13-14H,7-11H2,1H3.
What are the key properties of 2-benzyl-5-methylsulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
2-benzyl-5-methylsulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole has a molecular weight of 280.39 g/mol, XLogP of 1.01, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-5-methylsulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole is sourced from PubChem (CID 119103624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).