4-(5-bromo-3-hydroxy-2-oxo-1H-indol-3-yl)-N-tert-butylbenzenesulfonamide

C18H19BrN2O4S — CID 178047907

IUPAC4-(5-bromo-3-hydroxy-2-oxo-1H-indol-3-yl)-N-tert-butylbenzenesulfonamide
SMILESCC(C)(C)NS(=O)(=O)c1ccc(C2(O)C(=O)Nc3ccc(Br)cc32)cc1
InChIInChI=1S/C18H19BrN2O4S/c1-17(2,3)21-26(24,25)13-7-4-11(5-8-13)18(23)14-10-12(19)6-9-15(14)20-16(18)22/h4-10,21,23H,1-3H3,(H,20,22)
InChIKeyBVJVMQYQMXUQLP-UHFFFAOYSA-N
MW439.33 g/mol
LogP2.71
Rot. Bonds3

About 4-(5-bromo-3-hydroxy-2-oxo-1H-indol-3-yl)-N-tert-butylbenzenesulfonamide

4-(5-bromo-3-hydroxy-2-oxo-1H-indol-3-yl)-N-tert-butylbenzenesulfonamide (PubChem CID 178047907) has the molecular formula C18H19BrN2O4S and a molecular weight of 439.33 g/mol. Its IUPAC name is 4-(5-bromo-3-hydroxy-2-oxo-1H-indol-3-yl)-N-tert-butylbenzenesulfonamide.

Molecular Properties

Compound Name4-(5-bromo-3-hydroxy-2-oxo-1H-indol-3-yl)-N-tert-butylbenzenesulfonamide
PubChem CID178047907
Molecular FormulaC18H19BrN2O4S
Molecular Weight439.33 g/mol
Exact Mass438.02
IUPAC Name4-(5-bromo-3-hydroxy-2-oxo-1H-indol-3-yl)-N-tert-butylbenzenesulfonamide
SMILESCC(C)(C)NS(=O)(=O)c1ccc(C2(O)C(=O)Nc3ccc(Br)cc32)cc1
InChIInChI=1S/C18H19BrN2O4S/c1-17(2,3)21-26(24,25)13-7-4-11(5-8-13)18(23)14-10-12(19)6-9-15(14)20-16(18)22/h4-10,21,23H,1-3H3,(H,20,22)
InChIKeyBVJVMQYQMXUQLP-UHFFFAOYSA-N
XLogP2.71
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.33
LogP ≤ 52.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

5-Bromo-3-hydroxy-3-phenylindolin-2-one
CID 4256987
5-bromo-3-(4-fluorophenyl)-3-hydroxy-1,3-dihydro-2H-indol-2-one
CID 5297654
N-{3-[2-(5-bromo-3-hydroxy-2-oxo-2,3-dihydro-1H-indol-3-yl)acetyl]phenyl}methanesulfonamide
CID 3240712
N-{4-[2-(5-bromo-3-hydroxy-2-oxo-2,3-dihydro-1H-indol-3-yl)acetyl]phenyl}ethanesulfonamide
CID 3238764
5-bromo-2-[[4-[(2,2-dimethyl-3H-indol-1-yl)sulfonyl]benzoyl]amino]benzoic acid
CID 44420305
5-bromo-3-ethyl-3-hydroxy-1,3-dihydro-2H-indol-2-one
CID 3806843
N-[3-[2-(5-bromo-3-hydroxy-2-oxo-1H-indol-3-yl)acetyl]phenyl]ethanesulfonamide
CID 4441119
5-Bromo-2-oxo-3-(3-oxobutyl)-1-(phenylsulfonyl)indolin-3-yl acetate
CID 134820900
5-bromo-4-fluoro-3-(4-fluorophenyl)-3-hydroxy-1H-indol-2-one
CID 177776490
N-tert-butyl-4-(5-fluoro-3-hydroxy-2-oxo-1H-indol-3-yl)benzenesulfonamide
CID 178047773
N-tert-butyl-4-[3-hydroxy-2-oxo-5-(trifluoromethyl)-1H-indol-3-yl]benzenesulfonamide
CID 178047821
N-tert-butyl-4-[3-hydroxy-2-oxo-5-(trifluoromethyl)-1H-indol-3-yl]benzenesulfinamide
CID 178047824

Frequently Asked Questions

What is the IUPAC name of 4-(5-bromo-3-hydroxy-2-oxo-1H-indol-3-yl)-N-tert-butylbenzenesulfonamide?
The IUPAC name of 4-(5-bromo-3-hydroxy-2-oxo-1H-indol-3-yl)-N-tert-butylbenzenesulfonamide (CID 178047907) is 4-(5-bromo-3-hydroxy-2-oxo-1H-indol-3-yl)-N-tert-butylbenzenesulfonamide.
What is the SMILES notation for 4-(5-bromo-3-hydroxy-2-oxo-1H-indol-3-yl)-N-tert-butylbenzenesulfonamide?
The canonical SMILES for 4-(5-bromo-3-hydroxy-2-oxo-1H-indol-3-yl)-N-tert-butylbenzenesulfonamide is CC(C)(C)NS(=O)(=O)c1ccc(C2(O)C(=O)Nc3ccc(Br)cc32)cc1.
What is the InChIKey of 4-(5-bromo-3-hydroxy-2-oxo-1H-indol-3-yl)-N-tert-butylbenzenesulfonamide?
The InChIKey is BVJVMQYQMXUQLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrN2O4S/c1-17(2,3)21-26(24,25)13-7-4-11(5-8-13)18(23)14-10-12(19)6-9-15(14)20-16(18)22/h4-10,21,23H,1-3H3,(H,20,22).
What are the key properties of 4-(5-bromo-3-hydroxy-2-oxo-1H-indol-3-yl)-N-tert-butylbenzenesulfonamide?
4-(5-bromo-3-hydroxy-2-oxo-1H-indol-3-yl)-N-tert-butylbenzenesulfonamide has a molecular weight of 439.33 g/mol, XLogP of 2.71, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-bromo-3-hydroxy-2-oxo-1H-indol-3-yl)-N-tert-butylbenzenesulfonamide is sourced from PubChem (CID 178047907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).