5-[4-(difluoromethoxy)phenyl]sulfonyl-2-[[(3S)-oxolan-3-yl]methyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole

C18H22F2N2O4S — CID 138637686

IUPAC5-[4-(difluoromethoxy)phenyl]sulfonyl-2-[[(3S)-oxolan-3-yl]methyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole
SMILESO=S(=O)(c1ccc(OC(F)F)cc1)N1CC2=C(CN(C[C@@H]3CCOC3)C2)C1
InChIInChI=1S/C18H22F2N2O4S/c19-18(20)26-16-1-3-17(4-2-16)27(23,24)22-10-14-8-21(9-15(14)11-22)7-13-5-6-25-12-13/h1-4,13,18H,5-12H2/t13-/m0/s1
InChIKeyRQIPPFZAURVUPL-ZDUSSCGKSA-N
MW400.45 g/mol
LogP1.94
Rot. Bonds6

About 5-[4-(difluoromethoxy)phenyl]sulfonyl-2-[[(3S)-oxolan-3-yl]methyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole

5-[4-(difluoromethoxy)phenyl]sulfonyl-2-[[(3S)-oxolan-3-yl]methyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole (PubChem CID 138637686) has the molecular formula C18H22F2N2O4S and a molecular weight of 400.45 g/mol. Its IUPAC name is 5-[4-(difluoromethoxy)phenyl]sulfonyl-2-[[(3S)-oxolan-3-yl]methyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole.

Molecular Properties

Compound Name5-[4-(difluoromethoxy)phenyl]sulfonyl-2-[[(3S)-oxolan-3-yl]methyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole
PubChem CID138637686
Molecular FormulaC18H22F2N2O4S
Molecular Weight400.45 g/mol
Exact Mass400.13
IUPAC Name5-[4-(difluoromethoxy)phenyl]sulfonyl-2-[[(3S)-oxolan-3-yl]methyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole
SMILESO=S(=O)(c1ccc(OC(F)F)cc1)N1CC2=C(CN(C[C@@H]3CCOC3)C2)C1
InChIInChI=1S/C18H22F2N2O4S/c19-18(20)26-16-1-3-17(4-2-16)27(23,24)22-10-14-8-21(9-15(14)11-22)7-13-5-6-25-12-13/h1-4,13,18H,5-12H2/t13-/m0/s1
InChIKeyRQIPPFZAURVUPL-ZDUSSCGKSA-N
XLogP1.94
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.45
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

{(3R*,4R*)-4-{[ethyl(methyl)amino]methyl}-1-[(4-methoxyphenyl)sulfonyl]-3-pyrrolidinyl}methanol
CID 72934969
4-Methoxy-N-[(oxolan-3-YL)methyl]-N-propylbenzene-1-sulfonamide
CID 91915432
5-[4-(difluoromethoxy)phenyl]sulfonyl-2,3,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride
CID 135338470
5-[4-(difluoromethoxy)phenyl]sulfonyl-2,3,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrole
CID 135338471
1-[5-[4-(Difluoromethoxy)phenyl]sulfonyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-3-hydroxypropan-1-one
CID 138607561
[5-[4-(difluoromethoxy)phenyl]sulfonyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-[(3S)-oxolan-3-yl]methanone
CID 138607579
[5-[4-(Difluoromethoxy)phenyl]sulfonyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-(oxolan-3-yl)methanone
CID 138607581
[5-[4-(difluoromethoxy)phenyl]sulfonyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-[(3R)-oxolan-3-yl]methanone
CID 138607590
5-[4-(Difluoromethoxy)phenyl]sulfonyl-2-methyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole
CID 138637318
[5-[4-(Difluoromethoxy)phenyl]sulfanyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-(oxolan-3-yl)methanone
CID 138637325
5-[4-(Difluoromethoxy)phenyl]sulfinyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-2-carbaldehyde
CID 138637365
[5-[4-(Difluoromethoxy)phenyl]sulfinyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-(oxolan-3-yl)methanone
CID 138637378

Frequently Asked Questions

What is the IUPAC name of 5-[4-(difluoromethoxy)phenyl]sulfonyl-2-[[(3S)-oxolan-3-yl]methyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole?
The IUPAC name of 5-[4-(difluoromethoxy)phenyl]sulfonyl-2-[[(3S)-oxolan-3-yl]methyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole (CID 138637686) is 5-[4-(difluoromethoxy)phenyl]sulfonyl-2-[[(3S)-oxolan-3-yl]methyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole.
What is the SMILES notation for 5-[4-(difluoromethoxy)phenyl]sulfonyl-2-[[(3S)-oxolan-3-yl]methyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole?
The canonical SMILES for 5-[4-(difluoromethoxy)phenyl]sulfonyl-2-[[(3S)-oxolan-3-yl]methyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole is O=S(=O)(c1ccc(OC(F)F)cc1)N1CC2=C(CN(C[C@@H]3CCOC3)C2)C1.
What is the InChIKey of 5-[4-(difluoromethoxy)phenyl]sulfonyl-2-[[(3S)-oxolan-3-yl]methyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole?
The InChIKey is RQIPPFZAURVUPL-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H22F2N2O4S/c19-18(20)26-16-1-3-17(4-2-16)27(23,24)22-10-14-8-21(9-15(14)11-22)7-13-5-6-25-12-13/h1-4,13,18H,5-12H2/t13-/m0/s1.
What are the key properties of 5-[4-(difluoromethoxy)phenyl]sulfonyl-2-[[(3S)-oxolan-3-yl]methyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole?
5-[4-(difluoromethoxy)phenyl]sulfonyl-2-[[(3S)-oxolan-3-yl]methyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole has a molecular weight of 400.45 g/mol, XLogP of 1.94, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(difluoromethoxy)phenyl]sulfonyl-2-[[(3S)-oxolan-3-yl]methyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole is sourced from PubChem (CID 138637686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).