4-[1-[[4-(1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl)phenyl]methyl]-3-hydroxy-2-oxoindol-3-yl]-N-tert-butylbenzenesulfonamide

C31H35N3O5S — CID 178048085

IUPAC4-[1-[[4-(1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl)phenyl]methyl]-3-hydroxy-2-oxoindol-3-yl]-N-tert-butylbenzenesulfonamide
SMILESCC(C)(C)NS(=O)(=O)c1ccc(C2(O)C(=O)N(Cc3ccc(N4CC5COCC5C4)cc3)c3ccccc32)cc1
InChIInChI=1S/C31H35N3O5S/c1-30(2,3)32-40(37,38)26-14-10-24(11-15-26)31(36)27-6-4-5-7-28(27)34(29(31)35)16-21-8-12-25(13-9-21)33-17-22-19-39-20-23(22)18-33/h4-15,22-23,32,36H,16-20H2,1-3H3
InChIKeyXLSQNBKFUIXDCT-UHFFFAOYSA-N
MW561.70 g/mol
LogP3.63
Rot. Bonds6

About 4-[1-[[4-(1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl)phenyl]methyl]-3-hydroxy-2-oxoindol-3-yl]-N-tert-butylbenzenesulfonamide

4-[1-[[4-(1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl)phenyl]methyl]-3-hydroxy-2-oxoindol-3-yl]-N-tert-butylbenzenesulfonamide (PubChem CID 178048085) has the molecular formula C31H35N3O5S and a molecular weight of 561.70 g/mol. Its IUPAC name is 4-[1-[[4-(1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl)phenyl]methyl]-3-hydroxy-2-oxoindol-3-yl]-N-tert-butylbenzenesulfonamide.

Molecular Properties

Compound Name4-[1-[[4-(1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl)phenyl]methyl]-3-hydroxy-2-oxoindol-3-yl]-N-tert-butylbenzenesulfonamide
PubChem CID178048085
Molecular FormulaC31H35N3O5S
Molecular Weight561.70 g/mol
Exact Mass561.23
IUPAC Name4-[1-[[4-(1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl)phenyl]methyl]-3-hydroxy-2-oxoindol-3-yl]-N-tert-butylbenzenesulfonamide
SMILESCC(C)(C)NS(=O)(=O)c1ccc(C2(O)C(=O)N(Cc3ccc(N4CC5COCC5C4)cc3)c3ccccc32)cc1
InChIInChI=1S/C31H35N3O5S/c1-30(2,3)32-40(37,38)26-14-10-24(11-15-26)31(36)27-6-4-5-7-28(27)34(29(31)35)16-21-8-12-25(13-9-21)33-17-22-19-39-20-23(22)18-33/h4-15,22-23,32,36H,16-20H2,1-3H3
InChIKeyXLSQNBKFUIXDCT-UHFFFAOYSA-N
XLogP3.63
TPSA99.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.70
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Analyze 4-[1-[[4-(1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl)phenyl]methyl]-3-hydroxy-2-oxoindol-3-yl]-N-tert-butylbenzenesulfonamide with MolForge

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Related Compounds

N-tert-butyl-4-[1-[(6-chloro-3-pyridinyl)methyl]-3-hydroxy-2-oxoindol-3-yl]benzenesulfonamide
CID 178047965
4-[1-(1,3-benzoxazol-6-ylmethyl)-3-hydroxy-2-oxoindol-3-yl]-N-tert-butylbenzenesulfonamide;ethane
CID 178048108
4-[1-[[4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)phenyl]methyl]-3-hydroxy-2-oxoindol-3-yl]benzenesulfonamide
CID 178048048
4-[1-[(4-bromophenyl)methyl]-5-chloro-3-hydroxy-2-oxoindol-3-yl]-N-tert-butylbenzenesulfonamide
CID 178048080
N-[4-[3-hydroxy-1-[(4-methoxyphenyl)methyl]-2-oxoindol-3-yl]phenyl]sulfonylacetamide
CID 178048049
4-[3-hydroxy-2-oxo-1-[[4-(2-oxopiperidin-4-yl)phenyl]methyl]indol-3-yl]benzenesulfonamide
CID 178048097
4-[3-hydroxy-2-methylidene-1-[(4-piperidin-1-ylphenyl)methyl]indol-3-yl]benzenesulfonamide
CID 171797033
(3S)-1-[(3-fluorophenyl)methyl]-3-hydroxy-3-phenylindol-2-one
CID 95095514
3-hydroxy-3-phenyl-1-(2H-triazol-4-ylmethyl)indol-2-one
CID 155092280
(3R)-3-hydroxy-1-[(3-methoxyphenyl)methyl]-3-(4-methylphenyl)indol-2-one
CID 95095280
N-(4-ethylphenyl)-2-(3-hydroxy-2-oxo-3-phenylindol-1-yl)acetamide
CID 53144238
(3R)-3-[(1R,5R)-5-tert-butyl-2-oxocyclohexyl]-1-[(4-chlorophenyl)methyl]-3-hydroxyindol-2-one
CID 100824232

Frequently Asked Questions

What is the IUPAC name of 4-[1-[[4-(1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl)phenyl]methyl]-3-hydroxy-2-oxoindol-3-yl]-N-tert-butylbenzenesulfonamide?
The IUPAC name of 4-[1-[[4-(1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl)phenyl]methyl]-3-hydroxy-2-oxoindol-3-yl]-N-tert-butylbenzenesulfonamide (CID 178048085) is 4-[1-[[4-(1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl)phenyl]methyl]-3-hydroxy-2-oxoindol-3-yl]-N-tert-butylbenzenesulfonamide.
What is the SMILES notation for 4-[1-[[4-(1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl)phenyl]methyl]-3-hydroxy-2-oxoindol-3-yl]-N-tert-butylbenzenesulfonamide?
The canonical SMILES for 4-[1-[[4-(1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl)phenyl]methyl]-3-hydroxy-2-oxoindol-3-yl]-N-tert-butylbenzenesulfonamide is CC(C)(C)NS(=O)(=O)c1ccc(C2(O)C(=O)N(Cc3ccc(N4CC5COCC5C4)cc3)c3ccccc32)cc1.
What is the InChIKey of 4-[1-[[4-(1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl)phenyl]methyl]-3-hydroxy-2-oxoindol-3-yl]-N-tert-butylbenzenesulfonamide?
The InChIKey is XLSQNBKFUIXDCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N3O5S/c1-30(2,3)32-40(37,38)26-14-10-24(11-15-26)31(36)27-6-4-5-7-28(27)34(29(31)35)16-21-8-12-25(13-9-21)33-17-22-19-39-20-23(22)18-33/h4-15,22-23,32,36H,16-20H2,1-3H3.
What are the key properties of 4-[1-[[4-(1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl)phenyl]methyl]-3-hydroxy-2-oxoindol-3-yl]-N-tert-butylbenzenesulfonamide?
4-[1-[[4-(1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl)phenyl]methyl]-3-hydroxy-2-oxoindol-3-yl]-N-tert-butylbenzenesulfonamide has a molecular weight of 561.70 g/mol, XLogP of 3.63, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[[4-(1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl)phenyl]methyl]-3-hydroxy-2-oxoindol-3-yl]-N-tert-butylbenzenesulfonamide is sourced from PubChem (CID 178048085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).