4-[1-(1,3-benzoxazol-6-ylmethyl)-3-hydroxy-2-oxoindol-3-yl]-N-tert-butylbenzenesulfonamide;ethane

C28H31N3O5S — CID 178048108

IUPAC4-[1-(1,3-benzoxazol-6-ylmethyl)-3-hydroxy-2-oxoindol-3-yl]-N-tert-butylbenzenesulfonamide;ethane
SMILESCC.CC(C)(C)NS(=O)(=O)c1ccc(C2(O)C(=O)N(Cc3ccc4ncoc4c3)c3ccccc32)cc1
InChIInChI=1S/C26H25N3O5S.C2H6/c1-25(2,3)28-35(32,33)19-11-9-18(10-12-19)26(31)20-6-4-5-7-22(20)29(24(26)30)15-17-8-13-21-23(14-17)34-16-27-21;1-2/h4-14,16,28,31H,15H2,1-3H3;1-2H3
InChIKeyCJIMNRKNKZBNKH-UHFFFAOYSA-N
MW521.64 g/mol
LogP4.71
Rot. Bonds5

About 4-[1-(1,3-benzoxazol-6-ylmethyl)-3-hydroxy-2-oxoindol-3-yl]-N-tert-butylbenzenesulfonamide;ethane

4-[1-(1,3-benzoxazol-6-ylmethyl)-3-hydroxy-2-oxoindol-3-yl]-N-tert-butylbenzenesulfonamide;ethane (PubChem CID 178048108) has the molecular formula C28H31N3O5S and a molecular weight of 521.64 g/mol. Its IUPAC name is 4-[1-(1,3-benzoxazol-6-ylmethyl)-3-hydroxy-2-oxoindol-3-yl]-N-tert-butylbenzenesulfonamide;ethane.

Molecular Properties

Compound Name4-[1-(1,3-benzoxazol-6-ylmethyl)-3-hydroxy-2-oxoindol-3-yl]-N-tert-butylbenzenesulfonamide;ethane
PubChem CID178048108
Molecular FormulaC28H31N3O5S
Molecular Weight521.64 g/mol
Exact Mass521.20
IUPAC Name4-[1-(1,3-benzoxazol-6-ylmethyl)-3-hydroxy-2-oxoindol-3-yl]-N-tert-butylbenzenesulfonamide;ethane
SMILESCC.CC(C)(C)NS(=O)(=O)c1ccc(C2(O)C(=O)N(Cc3ccc4ncoc4c3)c3ccccc32)cc1
InChIInChI=1S/C26H25N3O5S.C2H6/c1-25(2,3)28-35(32,33)19-11-9-18(10-12-19)26(31)20-6-4-5-7-22(20)29(24(26)30)15-17-8-13-21-23(14-17)34-16-27-21;1-2/h4-14,16,28,31H,15H2,1-3H3;1-2H3
InChIKeyCJIMNRKNKZBNKH-UHFFFAOYSA-N
XLogP4.71
TPSA112.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.64
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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-[[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
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
(3S)-1-[(3-fluorophenyl)methyl]-3-hydroxy-3-phenylindol-2-one
CID 95095514
N-[4-(1,3-benzoxazol-6-ylmethylsulfamoyl)phenyl]acetamide
CID 110785059
(3R)-3-hydroxy-1-[(3-methoxyphenyl)methyl]-3-(4-methylphenyl)indol-2-one
CID 95095280
3-(1,3-benzothiazol-6-yl)-1-[(4-chlorophenyl)methyl]-3-hydroxyindol-2-one
CID 12004221
N-(1,3-benzoxazol-6-ylmethyl)-1,3-benzodioxole-5-sulfonamide
CID 110785042
N-(1,3-benzoxazol-6-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 110785043
N-tert-butyl-4-(3-hydroxy-5-methyl-2-oxo-1H-indol-3-yl)benzenesulfonamide
CID 178047850
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

Frequently Asked Questions

What is the IUPAC name of 4-[1-(1,3-benzoxazol-6-ylmethyl)-3-hydroxy-2-oxoindol-3-yl]-N-tert-butylbenzenesulfonamide;ethane?
The IUPAC name of 4-[1-(1,3-benzoxazol-6-ylmethyl)-3-hydroxy-2-oxoindol-3-yl]-N-tert-butylbenzenesulfonamide;ethane (CID 178048108) is 4-[1-(1,3-benzoxazol-6-ylmethyl)-3-hydroxy-2-oxoindol-3-yl]-N-tert-butylbenzenesulfonamide;ethane.
What is the SMILES notation for 4-[1-(1,3-benzoxazol-6-ylmethyl)-3-hydroxy-2-oxoindol-3-yl]-N-tert-butylbenzenesulfonamide;ethane?
The canonical SMILES for 4-[1-(1,3-benzoxazol-6-ylmethyl)-3-hydroxy-2-oxoindol-3-yl]-N-tert-butylbenzenesulfonamide;ethane is CC.CC(C)(C)NS(=O)(=O)c1ccc(C2(O)C(=O)N(Cc3ccc4ncoc4c3)c3ccccc32)cc1.
What is the InChIKey of 4-[1-(1,3-benzoxazol-6-ylmethyl)-3-hydroxy-2-oxoindol-3-yl]-N-tert-butylbenzenesulfonamide;ethane?
The InChIKey is CJIMNRKNKZBNKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O5S.C2H6/c1-25(2,3)28-35(32,33)19-11-9-18(10-12-19)26(31)20-6-4-5-7-22(20)29(24(26)30)15-17-8-13-21-23(14-17)34-16-27-21;1-2/h4-14,16,28,31H,15H2,1-3H3;1-2H3.
What are the key properties of 4-[1-(1,3-benzoxazol-6-ylmethyl)-3-hydroxy-2-oxoindol-3-yl]-N-tert-butylbenzenesulfonamide;ethane?
4-[1-(1,3-benzoxazol-6-ylmethyl)-3-hydroxy-2-oxoindol-3-yl]-N-tert-butylbenzenesulfonamide;ethane has a molecular weight of 521.64 g/mol, XLogP of 4.71, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(1,3-benzoxazol-6-ylmethyl)-3-hydroxy-2-oxoindol-3-yl]-N-tert-butylbenzenesulfonamide;ethane is sourced from PubChem (CID 178048108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).