1-[5-[4-(difluoromethoxy)phenyl]sulfonyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-3-hydroxy-2,2-dimethylpropan-1-one

C18H22F2N2O5S — CID 135338420

IUPAC1-[5-[4-(difluoromethoxy)phenyl]sulfonyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-3-hydroxy-2,2-dimethylpropan-1-one
SMILESCC(C)(CO)C(=O)N1CC2=C(C1)CN(S(=O)(=O)c1ccc(OC(F)F)cc1)C2
InChIInChI=1S/C18H22F2N2O5S/c1-18(2,11-23)16(24)21-7-12-9-22(10-13(12)8-21)28(25,26)15-5-3-14(4-6-15)27-17(19)20/h3-6,17,23H,7-11H2,1-2H3
InChIKeyNTBMTDXABKONLO-UHFFFAOYSA-N
MW416.45 g/mol
LogP1.45
Rot. Bonds6

About 1-[5-[4-(difluoromethoxy)phenyl]sulfonyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-3-hydroxy-2,2-dimethylpropan-1-one

1-[5-[4-(difluoromethoxy)phenyl]sulfonyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-3-hydroxy-2,2-dimethylpropan-1-one (PubChem CID 135338420) has the molecular formula C18H22F2N2O5S and a molecular weight of 416.45 g/mol. Its IUPAC name is 1-[5-[4-(difluoromethoxy)phenyl]sulfonyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-3-hydroxy-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-[5-[4-(difluoromethoxy)phenyl]sulfonyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-3-hydroxy-2,2-dimethylpropan-1-one
PubChem CID135338420
Molecular FormulaC18H22F2N2O5S
Molecular Weight416.45 g/mol
Exact Mass416.12
IUPAC Name1-[5-[4-(difluoromethoxy)phenyl]sulfonyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-3-hydroxy-2,2-dimethylpropan-1-one
SMILESCC(C)(CO)C(=O)N1CC2=C(C1)CN(S(=O)(=O)c1ccc(OC(F)F)cc1)C2
InChIInChI=1S/C18H22F2N2O5S/c1-18(2,11-23)16(24)21-7-12-9-22(10-13(12)8-21)28(25,26)15-5-3-14(4-6-15)27-17(19)20/h3-6,17,23H,7-11H2,1-2H3
InChIKeyNTBMTDXABKONLO-UHFFFAOYSA-N
XLogP1.45
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.45
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[4-(difluoromethoxy)phenyl]sulfonyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-3-hydroxy-2,2-dimethylpropan-1-one?
The IUPAC name of 1-[5-[4-(difluoromethoxy)phenyl]sulfonyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-3-hydroxy-2,2-dimethylpropan-1-one (CID 135338420) is 1-[5-[4-(difluoromethoxy)phenyl]sulfonyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-3-hydroxy-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-[5-[4-(difluoromethoxy)phenyl]sulfonyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-3-hydroxy-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-[5-[4-(difluoromethoxy)phenyl]sulfonyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-3-hydroxy-2,2-dimethylpropan-1-one is CC(C)(CO)C(=O)N1CC2=C(C1)CN(S(=O)(=O)c1ccc(OC(F)F)cc1)C2.
What is the InChIKey of 1-[5-[4-(difluoromethoxy)phenyl]sulfonyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-3-hydroxy-2,2-dimethylpropan-1-one?
The InChIKey is NTBMTDXABKONLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F2N2O5S/c1-18(2,11-23)16(24)21-7-12-9-22(10-13(12)8-21)28(25,26)15-5-3-14(4-6-15)27-17(19)20/h3-6,17,23H,7-11H2,1-2H3.
What are the key properties of 1-[5-[4-(difluoromethoxy)phenyl]sulfonyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-3-hydroxy-2,2-dimethylpropan-1-one?
1-[5-[4-(difluoromethoxy)phenyl]sulfonyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-3-hydroxy-2,2-dimethylpropan-1-one has a molecular weight of 416.45 g/mol, XLogP of 1.45, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[4-(difluoromethoxy)phenyl]sulfonyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-3-hydroxy-2,2-dimethylpropan-1-one is sourced from PubChem (CID 135338420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).