4-methyl-N-(2,2,2-trifluoroethyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-sulfonamide

C9H16F3N3O2S — CID 114811049

IUPAC4-methyl-N-(2,2,2-trifluoroethyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-sulfonamide
SMILESCC1C2CNCC2CN1S(=O)(=O)NCC(F)(F)F
InChIInChI=1S/C9H16F3N3O2S/c1-6-8-3-13-2-7(8)4-15(6)18(16,17)14-5-9(10,11)12/h6-8,13-14H,2-5H2,1H3
InChIKeySTCONUKIFPKTHA-UHFFFAOYSA-N
MW287.31 g/mol
LogP-0.08
Rot. Bonds3

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

4-methyl-N-(2,2,2-trifluoroethyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-sulfonamide (PubChem CID 114811049) has the molecular formula C9H16F3N3O2S and a molecular weight of 287.31 g/mol. Its IUPAC name is 4-methyl-N-(2,2,2-trifluoroethyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-sulfonamide.

Molecular Properties

Compound Name4-methyl-N-(2,2,2-trifluoroethyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-sulfonamide
PubChem CID114811049
Molecular FormulaC9H16F3N3O2S
Molecular Weight287.31 g/mol
Exact Mass287.09
IUPAC Name4-methyl-N-(2,2,2-trifluoroethyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-sulfonamide
SMILESCC1C2CNCC2CN1S(=O)(=O)NCC(F)(F)F
InChIInChI=1S/C9H16F3N3O2S/c1-6-8-3-13-2-7(8)4-15(6)18(16,17)14-5-9(10,11)12/h6-8,13-14H,2-5H2,1H3
InChIKeySTCONUKIFPKTHA-UHFFFAOYSA-N
XLogP-0.08
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.31
LogP ≤ 5-0.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-(2,2,2-trifluoroethyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-sulfonamide?
The IUPAC name of 4-methyl-N-(2,2,2-trifluoroethyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-sulfonamide (CID 114811049) is 4-methyl-N-(2,2,2-trifluoroethyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-sulfonamide.
What is the SMILES notation for 4-methyl-N-(2,2,2-trifluoroethyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-sulfonamide?
The canonical SMILES for 4-methyl-N-(2,2,2-trifluoroethyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-sulfonamide is CC1C2CNCC2CN1S(=O)(=O)NCC(F)(F)F.
What is the InChIKey of 4-methyl-N-(2,2,2-trifluoroethyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-sulfonamide?
The InChIKey is STCONUKIFPKTHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16F3N3O2S/c1-6-8-3-13-2-7(8)4-15(6)18(16,17)14-5-9(10,11)12/h6-8,13-14H,2-5H2,1H3.
What are the key properties of 4-methyl-N-(2,2,2-trifluoroethyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-sulfonamide?
4-methyl-N-(2,2,2-trifluoroethyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-sulfonamide has a molecular weight of 287.31 g/mol, XLogP of -0.08, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-(2,2,2-trifluoroethyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-sulfonamide is sourced from PubChem (CID 114811049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).