3-[(2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)sulfonylmethyl]benzonitrile

C15H19N3O2S — CID 43598055

IUPAC3-[(2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)sulfonylmethyl]benzonitrile
SMILESCC1CC2CNCC2N1S(=O)(=O)Cc1cccc(C#N)c1
InChIInChI=1S/C15H19N3O2S/c1-11-5-14-8-17-9-15(14)18(11)21(19,20)10-13-4-2-3-12(6-13)7-16/h2-4,6,11,14-15,17H,5,8-10H2,1H3
InChIKeyFABGYUYBGZQCDI-UHFFFAOYSA-N
MW305.40 g/mol
LogP1.07
Rot. Bonds3

About 3-[(2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)sulfonylmethyl]benzonitrile

3-[(2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)sulfonylmethyl]benzonitrile (PubChem CID 43598055) has the molecular formula C15H19N3O2S and a molecular weight of 305.40 g/mol. Its IUPAC name is 3-[(2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)sulfonylmethyl]benzonitrile.

Molecular Properties

Compound Name3-[(2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)sulfonylmethyl]benzonitrile
PubChem CID43598055
Molecular FormulaC15H19N3O2S
Molecular Weight305.40 g/mol
Exact Mass305.12
IUPAC Name3-[(2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)sulfonylmethyl]benzonitrile
SMILESCC1CC2CNCC2N1S(=O)(=O)Cc1cccc(C#N)c1
InChIInChI=1S/C15H19N3O2S/c1-11-5-14-8-17-9-15(14)18(11)21(19,20)10-13-4-2-3-12(6-13)7-16/h2-4,6,11,14-15,17H,5,8-10H2,1H3
InChIKeyFABGYUYBGZQCDI-UHFFFAOYSA-N
XLogP1.07
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.40
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-benzylsulfonyl-2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole
CID 43598103
3-[(3-amino-8-azabicyclo[3.2.1]octan-8-yl)sulfonylmethyl]benzonitrile
CID 61234615
3-[(3-amino-4-methylpyrrolidin-1-yl)sulfonylmethyl]benzonitrile
CID 103576343
3-[(3-amino-4-methylpyrrolidin-1-yl)sulfonylmethyl]benzonitrile;hydrochloride
CID 120585487
3-[(2,3-dimethylpiperazin-1-yl)sulfonylmethyl]benzonitrile;hydrochloride
CID 120725915
3-[[4-(1-hydroxyethyl)piperidin-1-yl]sulfonylmethyl]benzonitrile
CID 103834663
3-[[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylmethyl]benzonitrile
CID 66260603
1-(3-chlorophenyl)sulfonyl-2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole
CID 43598001
2-methyl-1-(4-propylphenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole
CID 43598071
3-[(2-formylpiperidin-1-yl)sulfonylmethyl]benzonitrile
CID 63846561
(2S,4S)-1-[(3-cyanophenyl)methylsulfonyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 64713529
3-[[3-(hydroxymethyl)piperidin-1-yl]sulfonylmethyl]benzonitrile
CID 43589681

Frequently Asked Questions

What is the IUPAC name of 3-[(2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)sulfonylmethyl]benzonitrile?
The IUPAC name of 3-[(2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)sulfonylmethyl]benzonitrile (CID 43598055) is 3-[(2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)sulfonylmethyl]benzonitrile.
What is the SMILES notation for 3-[(2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)sulfonylmethyl]benzonitrile?
The canonical SMILES for 3-[(2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)sulfonylmethyl]benzonitrile is CC1CC2CNCC2N1S(=O)(=O)Cc1cccc(C#N)c1.
What is the InChIKey of 3-[(2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)sulfonylmethyl]benzonitrile?
The InChIKey is FABGYUYBGZQCDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O2S/c1-11-5-14-8-17-9-15(14)18(11)21(19,20)10-13-4-2-3-12(6-13)7-16/h2-4,6,11,14-15,17H,5,8-10H2,1H3.
What are the key properties of 3-[(2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)sulfonylmethyl]benzonitrile?
3-[(2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)sulfonylmethyl]benzonitrile has a molecular weight of 305.40 g/mol, XLogP of 1.07, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)sulfonylmethyl]benzonitrile is sourced from PubChem (CID 43598055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).