5-(1-benzofuran-5-ylsulfonyl)-N-[(1R)-1-phenylethyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxamide

C23H23N3O4S — CID 146530143

IUPAC5-(1-benzofuran-5-ylsulfonyl)-N-[(1R)-1-phenylethyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxamide
SMILESC[C@@H](NC(=O)N1CC2=C(C1)CN(S(=O)(=O)c1ccc3occc3c1)C2)c1ccccc1
InChIInChI=1S/C23H23N3O4S/c1-16(17-5-3-2-4-6-17)24-23(27)25-12-19-14-26(15-20(19)13-25)31(28,29)21-7-8-22-18(11-21)9-10-30-22/h2-11,16H,12-15H2,1H3,(H,24,27)/t16-/m1/s1
InChIKeyUUQDJTGAPIQTGZ-MRXNPFEDSA-N
MW437.52 g/mol
LogP3.52
Rot. Bonds4

About 5-(1-benzofuran-5-ylsulfonyl)-N-[(1R)-1-phenylethyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxamide

5-(1-benzofuran-5-ylsulfonyl)-N-[(1R)-1-phenylethyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxamide (PubChem CID 146530143) has the molecular formula C23H23N3O4S and a molecular weight of 437.52 g/mol. Its IUPAC name is 5-(1-benzofuran-5-ylsulfonyl)-N-[(1R)-1-phenylethyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxamide.

Molecular Properties

Compound Name5-(1-benzofuran-5-ylsulfonyl)-N-[(1R)-1-phenylethyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxamide
PubChem CID146530143
Molecular FormulaC23H23N3O4S
Molecular Weight437.52 g/mol
Exact Mass437.14
IUPAC Name5-(1-benzofuran-5-ylsulfonyl)-N-[(1R)-1-phenylethyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxamide
SMILESC[C@@H](NC(=O)N1CC2=C(C1)CN(S(=O)(=O)c1ccc3occc3c1)C2)c1ccccc1
InChIInChI=1S/C23H23N3O4S/c1-16(17-5-3-2-4-6-17)24-23(27)25-12-19-14-26(15-20(19)13-25)31(28,29)21-7-8-22-18(11-21)9-10-30-22/h2-11,16H,12-15H2,1H3,(H,24,27)/t16-/m1/s1
InChIKeyUUQDJTGAPIQTGZ-MRXNPFEDSA-N
XLogP3.52
TPSA82.86 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.52
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[5-(1-benzofuran-5-ylsulfonyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-(2,5-dimethylfuran-3-yl)methanone
CID 146530952
[5-(1-benzofuran-5-ylsulfonyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-[(3R)-oxolan-3-yl]methanone
CID 138607585
[5-(1-benzofuran-5-ylsulfonyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-[1-(methoxymethyl)cyclopropyl]methanone
CID 138607575
5-(1-benzofuran-5-ylsulfonyl)-2,3,4,6-tetrahydro-1H-pyrrolo[2,3-c]pyrrole-2-carboxylic acid
CID 146421105
4-(4-chlorophenyl)sulfonyl-N-(1-phenylethyl)piperazine-1-carboxamide
CID 46673692
2-chloro-N-[(1S)-1-phenylethyl]-5-piperidin-1-ylsulfonylbenzamide
CID 51421106
N-[2-fluoro-5-[[2-[(2R)-2-hydroxy-2-phenylacetyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]sulfonyl]phenyl]acetamide
CID 146469075
N-(1-phenylethyl)pyrrolidine-1-carboxamide
CID 108987850
(3R)-1-naphthalen-2-ylsulfonyl-N-[(1S)-1-phenylethyl]piperidine-3-carboxamide
CID 40591179
(2R)-1-[5-(3-fluoro-4-methoxyphenyl)sulfonyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-2-hydroxy-2-phenylethanone
CID 146530116
(3S)-1-naphthalen-2-ylsulfonyl-N-[(1S)-1-phenylethyl]piperidine-3-carboxamide
CID 40591181
N-[[1-(1-benzofuran-5-ylsulfonyl)piperidin-4-yl]methyl]-N-ethylbenzamide
CID 71737633

Frequently Asked Questions

What is the IUPAC name of 5-(1-benzofuran-5-ylsulfonyl)-N-[(1R)-1-phenylethyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxamide?
The IUPAC name of 5-(1-benzofuran-5-ylsulfonyl)-N-[(1R)-1-phenylethyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxamide (CID 146530143) is 5-(1-benzofuran-5-ylsulfonyl)-N-[(1R)-1-phenylethyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxamide.
What is the SMILES notation for 5-(1-benzofuran-5-ylsulfonyl)-N-[(1R)-1-phenylethyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxamide?
The canonical SMILES for 5-(1-benzofuran-5-ylsulfonyl)-N-[(1R)-1-phenylethyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxamide is C[C@@H](NC(=O)N1CC2=C(C1)CN(S(=O)(=O)c1ccc3occc3c1)C2)c1ccccc1.
What is the InChIKey of 5-(1-benzofuran-5-ylsulfonyl)-N-[(1R)-1-phenylethyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxamide?
The InChIKey is UUQDJTGAPIQTGZ-MRXNPFEDSA-N. The full InChI is InChI=1S/C23H23N3O4S/c1-16(17-5-3-2-4-6-17)24-23(27)25-12-19-14-26(15-20(19)13-25)31(28,29)21-7-8-22-18(11-21)9-10-30-22/h2-11,16H,12-15H2,1H3,(H,24,27)/t16-/m1/s1.
What are the key properties of 5-(1-benzofuran-5-ylsulfonyl)-N-[(1R)-1-phenylethyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxamide?
5-(1-benzofuran-5-ylsulfonyl)-N-[(1R)-1-phenylethyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxamide has a molecular weight of 437.52 g/mol, XLogP of 3.52, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-benzofuran-5-ylsulfonyl)-N-[(1R)-1-phenylethyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxamide is sourced from PubChem (CID 146530143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).