1-benzylsulfonyl-2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole

C14H20N2O2S — CID 43598103

IUPAC1-benzylsulfonyl-2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole
SMILESCC1CC2CNCC2N1S(=O)(=O)Cc1ccccc1
InChIInChI=1S/C14H20N2O2S/c1-11-7-13-8-15-9-14(13)16(11)19(17,18)10-12-5-3-2-4-6-12/h2-6,11,13-15H,7-10H2,1H3
InChIKeyAKJCGRBYYMSEDP-UHFFFAOYSA-N
MW280.39 g/mol
LogP1.20
Rot. Bonds3

About 1-benzylsulfonyl-2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole

1-benzylsulfonyl-2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole (PubChem CID 43598103) has the molecular formula C14H20N2O2S and a molecular weight of 280.39 g/mol. Its IUPAC name is 1-benzylsulfonyl-2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole.

Molecular Properties

Compound Name1-benzylsulfonyl-2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole
PubChem CID43598103
Molecular FormulaC14H20N2O2S
Molecular Weight280.39 g/mol
Exact Mass280.12
IUPAC Name1-benzylsulfonyl-2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole
SMILESCC1CC2CNCC2N1S(=O)(=O)Cc1ccccc1
InChIInChI=1S/C14H20N2O2S/c1-11-7-13-8-15-9-14(13)16(11)19(17,18)10-12-5-3-2-4-6-12/h2-6,11,13-15H,7-10H2,1H3
InChIKeyAKJCGRBYYMSEDP-UHFFFAOYSA-N
XLogP1.20
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.39
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)sulfonylmethyl]benzonitrile
CID 43598055
2-methyl-1-(4-propylphenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole
CID 43598071
2-methyl-1-(4-methylphenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole
CID 43598098
1-benzylsulfonyl-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102680755
1-cyclopropylsulfonyl-2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,4-b]pyrrole
CID 64555173
1-(3,5-difluorophenyl)sulfonyl-2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole
CID 43598067
1-(3-chlorophenyl)sulfonyl-2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole
CID 43598001
methyl 3-[(2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)sulfonyl]propanoate
CID 54951766
1-benzylsulfonyl-3,5-dimethylpiperidine
CID 3113494
4-benzylsulfonyl-1,2,6-trimethylpiperazine
CID 110662416
3-benzylsulfonylazetidine
CID 71777930
4-benzylsulfonyl-1,2-dimethylpiperazine
CID 110707686

Frequently Asked Questions

What is the IUPAC name of 1-benzylsulfonyl-2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole?
The IUPAC name of 1-benzylsulfonyl-2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole (CID 43598103) is 1-benzylsulfonyl-2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole.
What is the SMILES notation for 1-benzylsulfonyl-2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole?
The canonical SMILES for 1-benzylsulfonyl-2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole is CC1CC2CNCC2N1S(=O)(=O)Cc1ccccc1.
What is the InChIKey of 1-benzylsulfonyl-2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole?
The InChIKey is AKJCGRBYYMSEDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2S/c1-11-7-13-8-15-9-14(13)16(11)19(17,18)10-12-5-3-2-4-6-12/h2-6,11,13-15H,7-10H2,1H3.
What are the key properties of 1-benzylsulfonyl-2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole?
1-benzylsulfonyl-2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole has a molecular weight of 280.39 g/mol, XLogP of 1.20, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzylsulfonyl-2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole is sourced from PubChem (CID 43598103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).