4-[1-[(4-bromophenyl)methyl]-5-chloro-3-hydroxy-2-oxoindol-3-yl]-N-tert-butylbenzenesulfonamide

C25H24BrClN2O4S — CID 178048080

IUPAC4-[1-[(4-bromophenyl)methyl]-5-chloro-3-hydroxy-2-oxoindol-3-yl]-N-tert-butylbenzenesulfonamide
SMILESCC(C)(C)NS(=O)(=O)c1ccc(C2(O)C(=O)N(Cc3ccc(Br)cc3)c3ccc(Cl)cc32)cc1
InChIInChI=1S/C25H24BrClN2O4S/c1-24(2,3)28-34(32,33)20-11-6-17(7-12-20)25(31)21-14-19(27)10-13-22(21)29(23(25)30)15-16-4-8-18(26)9-5-16/h4-14,28,31H,15H2,1-3H3
InChIKeyGJTUJVZGIRFESQ-UHFFFAOYSA-N
MW563.90 g/mol
LogP4.96
Rot. Bonds5

About 4-[1-[(4-bromophenyl)methyl]-5-chloro-3-hydroxy-2-oxoindol-3-yl]-N-tert-butylbenzenesulfonamide

4-[1-[(4-bromophenyl)methyl]-5-chloro-3-hydroxy-2-oxoindol-3-yl]-N-tert-butylbenzenesulfonamide (PubChem CID 178048080) has the molecular formula C25H24BrClN2O4S and a molecular weight of 563.90 g/mol. Its IUPAC name is 4-[1-[(4-bromophenyl)methyl]-5-chloro-3-hydroxy-2-oxoindol-3-yl]-N-tert-butylbenzenesulfonamide.

Molecular Properties

Compound Name4-[1-[(4-bromophenyl)methyl]-5-chloro-3-hydroxy-2-oxoindol-3-yl]-N-tert-butylbenzenesulfonamide
PubChem CID178048080
Molecular FormulaC25H24BrClN2O4S
Molecular Weight563.90 g/mol
Exact Mass562.03
IUPAC Name4-[1-[(4-bromophenyl)methyl]-5-chloro-3-hydroxy-2-oxoindol-3-yl]-N-tert-butylbenzenesulfonamide
SMILESCC(C)(C)NS(=O)(=O)c1ccc(C2(O)C(=O)N(Cc3ccc(Br)cc3)c3ccc(Cl)cc32)cc1
InChIInChI=1S/C25H24BrClN2O4S/c1-24(2,3)28-34(32,33)20-11-6-17(7-12-20)25(31)21-14-19(27)10-13-22(21)29(23(25)30)15-16-4-8-18(26)9-5-16/h4-14,28,31H,15H2,1-3H3
InChIKeyGJTUJVZGIRFESQ-UHFFFAOYSA-N
XLogP4.96
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.90
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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-(1,3-benzoxazol-6-ylmethyl)-3-hydroxy-2-oxoindol-3-yl]-N-tert-butylbenzenesulfonamide;ethane
CID 178048108
(3R)-5-chloro-1-[(4-fluorophenyl)methyl]-3-hydroxy-3-[4-(trifluoromethyl)phenyl]indol-2-one
CID 139255434
N-[4-[3-hydroxy-1-[(4-methoxyphenyl)methyl]-2-oxoindol-3-yl]phenyl]sulfonylacetamide
CID 178048049
1-benzyl-3-(5-bromo-1H-indol-3-yl)-5-chloro-3-hydroxyindol-2-one
CID 118710088
5-bromo-1-[(4-bromophenyl)methyl]-3-[2-(4-chlorophenyl)-2-oxoethyl]-3-hydroxyindol-2-one
CID 17077848
N-tert-butyl-4-(3-hydroxy-5-methyl-2-oxo-1H-indol-3-yl)benzenesulfonamide
CID 178047850
5-bromo-3-[2-(2,4-dichlorophenyl)-2-oxoethyl]-3-hydroxy-1-[(4-methylphenyl)methyl]indol-2-one
CID 17077780
3-(1,3-benzothiazol-6-yl)-1-[(4-chlorophenyl)methyl]-3-hydroxyindol-2-one
CID 12004221
3-(1,3-benzodioxol-5-yl)-1-[(4-chlorophenyl)methyl]-3-hydroxy-5-phenylindol-2-one
CID 12004244
methyl (1R,10bS)-1-(4-bromophenyl)-9-chloro-6-[(4-methoxyphenyl)methyl]-5-oxo-10b-(trifluoromethyl)imidazo[1,5-c]quinazoline-1-carboxylate
CID 139044061

Frequently Asked Questions

What is the IUPAC name of 4-[1-[(4-bromophenyl)methyl]-5-chloro-3-hydroxy-2-oxoindol-3-yl]-N-tert-butylbenzenesulfonamide?
The IUPAC name of 4-[1-[(4-bromophenyl)methyl]-5-chloro-3-hydroxy-2-oxoindol-3-yl]-N-tert-butylbenzenesulfonamide (CID 178048080) is 4-[1-[(4-bromophenyl)methyl]-5-chloro-3-hydroxy-2-oxoindol-3-yl]-N-tert-butylbenzenesulfonamide.
What is the SMILES notation for 4-[1-[(4-bromophenyl)methyl]-5-chloro-3-hydroxy-2-oxoindol-3-yl]-N-tert-butylbenzenesulfonamide?
The canonical SMILES for 4-[1-[(4-bromophenyl)methyl]-5-chloro-3-hydroxy-2-oxoindol-3-yl]-N-tert-butylbenzenesulfonamide is CC(C)(C)NS(=O)(=O)c1ccc(C2(O)C(=O)N(Cc3ccc(Br)cc3)c3ccc(Cl)cc32)cc1.
What is the InChIKey of 4-[1-[(4-bromophenyl)methyl]-5-chloro-3-hydroxy-2-oxoindol-3-yl]-N-tert-butylbenzenesulfonamide?
The InChIKey is GJTUJVZGIRFESQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24BrClN2O4S/c1-24(2,3)28-34(32,33)20-11-6-17(7-12-20)25(31)21-14-19(27)10-13-22(21)29(23(25)30)15-16-4-8-18(26)9-5-16/h4-14,28,31H,15H2,1-3H3.
What are the key properties of 4-[1-[(4-bromophenyl)methyl]-5-chloro-3-hydroxy-2-oxoindol-3-yl]-N-tert-butylbenzenesulfonamide?
4-[1-[(4-bromophenyl)methyl]-5-chloro-3-hydroxy-2-oxoindol-3-yl]-N-tert-butylbenzenesulfonamide has a molecular weight of 563.90 g/mol, XLogP of 4.96, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(4-bromophenyl)methyl]-5-chloro-3-hydroxy-2-oxoindol-3-yl]-N-tert-butylbenzenesulfonamide is sourced from PubChem (CID 178048080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).