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

C16H18F2N2O5S — CID 138607561

IUPAC1-[5-[4-(difluoromethoxy)phenyl]sulfonyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-3-hydroxypropan-1-one
SMILESO=C(CCO)N1CC2=C(C1)CN(S(=O)(=O)c1ccc(OC(F)F)cc1)C2
InChIInChI=1S/C16H18F2N2O5S/c17-16(18)25-13-1-3-14(4-2-13)26(23,24)20-9-11-7-19(8-12(11)10-20)15(22)5-6-21/h1-4,16,21H,5-10H2
InChIKeyOHDPTRSPMCPWEM-UHFFFAOYSA-N
MW388.39 g/mol
LogP0.81
Rot. Bonds6

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

1-[5-[4-(difluoromethoxy)phenyl]sulfonyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-3-hydroxypropan-1-one (PubChem CID 138607561) has the molecular formula C16H18F2N2O5S and a molecular weight of 388.39 g/mol. Its IUPAC name is 1-[5-[4-(difluoromethoxy)phenyl]sulfonyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-3-hydroxypropan-1-one.

Molecular Properties

Compound Name1-[5-[4-(difluoromethoxy)phenyl]sulfonyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-3-hydroxypropan-1-one
PubChem CID138607561
Molecular FormulaC16H18F2N2O5S
Molecular Weight388.39 g/mol
Exact Mass388.09
IUPAC Name1-[5-[4-(difluoromethoxy)phenyl]sulfonyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-3-hydroxypropan-1-one
SMILESO=C(CCO)N1CC2=C(C1)CN(S(=O)(=O)c1ccc(OC(F)F)cc1)C2
InChIInChI=1S/C16H18F2N2O5S/c17-16(18)25-13-1-3-14(4-2-13)26(23,24)20-9-11-7-19(8-12(11)10-20)15(22)5-6-21/h1-4,16,21H,5-10H2
InChIKeyOHDPTRSPMCPWEM-UHFFFAOYSA-N
XLogP0.81
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.39
LogP ≤ 50.81
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-hydroxypropan-1-one?
The IUPAC name of 1-[5-[4-(difluoromethoxy)phenyl]sulfonyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-3-hydroxypropan-1-one (CID 138607561) is 1-[5-[4-(difluoromethoxy)phenyl]sulfonyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-3-hydroxypropan-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-hydroxypropan-1-one?
The canonical SMILES for 1-[5-[4-(difluoromethoxy)phenyl]sulfonyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-3-hydroxypropan-1-one is O=C(CCO)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-hydroxypropan-1-one?
The InChIKey is OHDPTRSPMCPWEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F2N2O5S/c17-16(18)25-13-1-3-14(4-2-13)26(23,24)20-9-11-7-19(8-12(11)10-20)15(22)5-6-21/h1-4,16,21H,5-10H2.
What are the key properties of 1-[5-[4-(difluoromethoxy)phenyl]sulfonyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-3-hydroxypropan-1-one?
1-[5-[4-(difluoromethoxy)phenyl]sulfonyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-3-hydroxypropan-1-one has a molecular weight of 388.39 g/mol, XLogP of 0.81, 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-hydroxypropan-1-one is sourced from PubChem (CID 138607561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).