2-methyl-1-(4-methylphenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole

C14H20N2O2S — CID 43598098

IUPAC2-methyl-1-(4-methylphenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole
SMILESCc1ccc(S(=O)(=O)N2C(C)CC3CNCC32)cc1
InChIInChI=1S/C14H20N2O2S/c1-10-3-5-13(6-4-10)19(17,18)16-11(2)7-12-8-15-9-14(12)16/h3-6,11-12,14-15H,7-9H2,1-2H3
InChIKeyRPYWYKWKGCHNGK-UHFFFAOYSA-N
MW280.39 g/mol
LogP1.37
Rot. Bonds2

About 2-methyl-1-(4-methylphenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole

2-methyl-1-(4-methylphenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole (PubChem CID 43598098) has the molecular formula C14H20N2O2S and a molecular weight of 280.39 g/mol. Its IUPAC name is 2-methyl-1-(4-methylphenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole.

Molecular Properties

Compound Name2-methyl-1-(4-methylphenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole
PubChem CID43598098
Molecular FormulaC14H20N2O2S
Molecular Weight280.39 g/mol
Exact Mass280.12
IUPAC Name2-methyl-1-(4-methylphenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole
SMILESCc1ccc(S(=O)(=O)N2C(C)CC3CNCC32)cc1
InChIInChI=1S/C14H20N2O2S/c1-10-3-5-13(6-4-10)19(17,18)16-11(2)7-12-8-15-9-14(12)16/h3-6,11-12,14-15H,7-9H2,1-2H3
InChIKeyRPYWYKWKGCHNGK-UHFFFAOYSA-N
XLogP1.37
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.39
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-methyl-1-(4-propylphenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole
CID 43598071
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
2-methyl-1-pyridin-3-ylsulfonyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole
CID 43598080
1-benzylsulfonyl-2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole
CID 43598103
1-(5-chloro-4-methylthiophen-2-yl)sulfonyl-2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole
CID 103100348
1-(azetidin-3-yl)-4-(4-methylphenyl)sulfonylpiperazine
CID 66201582
2,3-dimethyl-1-(4-methylphenyl)sulfonylaziridine
CID 11218386
(3aR,6aR)-3-(4-methylphenyl)sulfonyl-4,5,6,6a-tetrahydro-3aH-pyrrolo[3,4-d][1,3]oxazol-2-one
CID 102263590
(1R,2S,4R,5S)-3-(4-methylphenyl)sulfonyl-3-azatricyclo[3.2.1.02,4]octane
CID 11076294
(1S,2R,4R,5R)-3-(4-methylphenyl)sulfonyl-3-azatricyclo[3.2.1.02,4]octane
CID 11471038
3,6,9-tris-(4-methylphenyl)sulfonyl-3,6,9-triazatetracyclo[6.1.0.02,4.05,7]nonane
CID 12599628

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(4-methylphenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole?
The IUPAC name of 2-methyl-1-(4-methylphenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole (CID 43598098) is 2-methyl-1-(4-methylphenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole.
What is the SMILES notation for 2-methyl-1-(4-methylphenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole?
The canonical SMILES for 2-methyl-1-(4-methylphenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole is Cc1ccc(S(=O)(=O)N2C(C)CC3CNCC32)cc1.
What is the InChIKey of 2-methyl-1-(4-methylphenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole?
The InChIKey is RPYWYKWKGCHNGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2S/c1-10-3-5-13(6-4-10)19(17,18)16-11(2)7-12-8-15-9-14(12)16/h3-6,11-12,14-15H,7-9H2,1-2H3.
What are the key properties of 2-methyl-1-(4-methylphenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole?
2-methyl-1-(4-methylphenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole has a molecular weight of 280.39 g/mol, XLogP of 1.37, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(4-methylphenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole is sourced from PubChem (CID 43598098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).