(2S)-3-hydroxy-2-phenyl-1-(5-pyridin-3-ylsulfonyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl)propan-1-one

C20H21N3O4S — CID 138607545

IUPAC(2S)-3-hydroxy-2-phenyl-1-(5-pyridin-3-ylsulfonyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl)propan-1-one
SMILESO=C([C@H](CO)c1ccccc1)N1CC2=C(C1)CN(S(=O)(=O)c1cccnc1)C2
InChIInChI=1S/C20H21N3O4S/c24-14-19(15-5-2-1-3-6-15)20(25)22-10-16-12-23(13-17(16)11-22)28(26,27)18-7-4-8-21-9-18/h1-9,19,24H,10-14H2/t19-/m1/s1
InChIKeyLEPFJSJPWVMNDM-LJQANCHMSA-N
MW399.47 g/mol
LogP1.00
Rot. Bonds5

About (2S)-3-hydroxy-2-phenyl-1-(5-pyridin-3-ylsulfonyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl)propan-1-one

(2S)-3-hydroxy-2-phenyl-1-(5-pyridin-3-ylsulfonyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl)propan-1-one (PubChem CID 138607545) has the molecular formula C20H21N3O4S and a molecular weight of 399.47 g/mol. Its IUPAC name is (2S)-3-hydroxy-2-phenyl-1-(5-pyridin-3-ylsulfonyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl)propan-1-one.

Molecular Properties

Compound Name(2S)-3-hydroxy-2-phenyl-1-(5-pyridin-3-ylsulfonyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl)propan-1-one
PubChem CID138607545
Molecular FormulaC20H21N3O4S
Molecular Weight399.47 g/mol
Exact Mass399.13
IUPAC Name(2S)-3-hydroxy-2-phenyl-1-(5-pyridin-3-ylsulfonyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl)propan-1-one
SMILESO=C([C@H](CO)c1ccccc1)N1CC2=C(C1)CN(S(=O)(=O)c1cccnc1)C2
InChIInChI=1S/C20H21N3O4S/c24-14-19(15-5-2-1-3-6-15)20(25)22-10-16-12-23(13-17(16)11-22)28(26,27)18-7-4-8-21-9-18/h1-9,19,24H,10-14H2/t19-/m1/s1
InChIKeyLEPFJSJPWVMNDM-LJQANCHMSA-N
XLogP1.00
TPSA90.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-hydroxy-2-phenyl-1-[5-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]propan-1-one
CID 138607574
2-(4-fluorophenyl)-1-(5-pyridin-3-ylsulfonyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl)ethanone
CID 146530247
1-[5-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-7-ylsulfonyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-3-hydroxy-2-(4-methylphenyl)propan-1-one
CID 167007032
2-(4-pyridin-3-ylsulfonylpiperazin-1-yl)acetic acid
CID 43521604
N-(3,3-diphenylpropyl)-1-pyridin-3-ylsulfonylpiperidine-4-carboxamide
CID 30892157
2-pyridin-3-yl-1-(5-pyridin-2-ylsulfonyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl)ethanone
CID 146530438
[3-[5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-3-oxo-2-phenylpropyl]carbamic acid
CID 146446382
1-pyridin-3-ylsulfonylazetidin-3-ol
CID 63105318
1-phenyl-4-pyridin-3-ylsulfonylpiperazine
CID 23762699
N-(2-phenylsulfanylethyl)-4-pyridin-3-ylsulfonylpiperazine-1-carboxamide
CID 34704038
1-benzylsulfonyl-4-pyridin-3-ylsulfonylpiperazine
CID 55627851
3-hydroxy-2-phenyl-1-(3-phenyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)propan-1-one;bis(4-[5-(3-hydroxy-2-phenylpropanoyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzoic acid);4-[5-(4-hydroxy-2-pyridin-3-ylbutanoyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzoic acid
CID 158239185

Frequently Asked Questions

What is the IUPAC name of (2S)-3-hydroxy-2-phenyl-1-(5-pyridin-3-ylsulfonyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl)propan-1-one?
The IUPAC name of (2S)-3-hydroxy-2-phenyl-1-(5-pyridin-3-ylsulfonyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl)propan-1-one (CID 138607545) is (2S)-3-hydroxy-2-phenyl-1-(5-pyridin-3-ylsulfonyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl)propan-1-one.
What is the SMILES notation for (2S)-3-hydroxy-2-phenyl-1-(5-pyridin-3-ylsulfonyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl)propan-1-one?
The canonical SMILES for (2S)-3-hydroxy-2-phenyl-1-(5-pyridin-3-ylsulfonyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl)propan-1-one is O=C([C@H](CO)c1ccccc1)N1CC2=C(C1)CN(S(=O)(=O)c1cccnc1)C2.
What is the InChIKey of (2S)-3-hydroxy-2-phenyl-1-(5-pyridin-3-ylsulfonyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl)propan-1-one?
The InChIKey is LEPFJSJPWVMNDM-LJQANCHMSA-N. The full InChI is InChI=1S/C20H21N3O4S/c24-14-19(15-5-2-1-3-6-15)20(25)22-10-16-12-23(13-17(16)11-22)28(26,27)18-7-4-8-21-9-18/h1-9,19,24H,10-14H2/t19-/m1/s1.
What are the key properties of (2S)-3-hydroxy-2-phenyl-1-(5-pyridin-3-ylsulfonyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl)propan-1-one?
(2S)-3-hydroxy-2-phenyl-1-(5-pyridin-3-ylsulfonyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl)propan-1-one has a molecular weight of 399.47 g/mol, XLogP of 1.00, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-hydroxy-2-phenyl-1-(5-pyridin-3-ylsulfonyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl)propan-1-one is sourced from PubChem (CID 138607545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).