3-[(3-bromo-4-hydroxyphenyl)methylidene]-N-methyl-2-oxo-1H-indole-5-sulfonamide

C16H13BrN2O4S — CID 57250319

IUPAC3-[(3-bromo-4-hydroxyphenyl)methylidene]-N-methyl-2-oxo-1H-indole-5-sulfonamide
SMILESCNS(=O)(=O)c1ccc2c(c1)C(=Cc1ccc(O)c(Br)c1)C(=O)N2
InChIInChI=1S/C16H13BrN2O4S/c1-18-24(22,23)10-3-4-14-11(8-10)12(16(21)19-14)6-9-2-5-15(20)13(17)7-9/h2-8,18,20H,1H3,(H,19,21)
InChIKeyIVDVTIXJZMOAJN-UHFFFAOYSA-N
MW409.26 g/mol
LogP2.56
Rot. Bonds3

About 3-[(3-bromo-4-hydroxyphenyl)methylidene]-N-methyl-2-oxo-1H-indole-5-sulfonamide

3-[(3-bromo-4-hydroxyphenyl)methylidene]-N-methyl-2-oxo-1H-indole-5-sulfonamide (PubChem CID 57250319) has the molecular formula C16H13BrN2O4S and a molecular weight of 409.26 g/mol. Its IUPAC name is 3-[(3-bromo-4-hydroxyphenyl)methylidene]-N-methyl-2-oxo-1H-indole-5-sulfonamide.

Molecular Properties

Compound Name3-[(3-bromo-4-hydroxyphenyl)methylidene]-N-methyl-2-oxo-1H-indole-5-sulfonamide
PubChem CID57250319
Molecular FormulaC16H13BrN2O4S
Molecular Weight409.26 g/mol
Exact Mass407.98
IUPAC Name3-[(3-bromo-4-hydroxyphenyl)methylidene]-N-methyl-2-oxo-1H-indole-5-sulfonamide
SMILESCNS(=O)(=O)c1ccc2c(c1)C(=Cc1ccc(O)c(Br)c1)C(=O)N2
InChIInChI=1S/C16H13BrN2O4S/c1-18-24(22,23)10-3-4-14-11(8-10)12(16(21)19-14)6-9-2-5-15(20)13(17)7-9/h2-8,18,20H,1H3,(H,19,21)
InChIKeyIVDVTIXJZMOAJN-UHFFFAOYSA-N
XLogP2.56
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.26
LogP ≤ 52.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

(2E)-3-(3-bromo-4-hydroxyphenyl)-2-hydroxyimino-N-(4-sulfamoylphenyl)propanamide
CID 155516550
(3Z)-3-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-N,N-bis(2-hydroxyethyl)-2-oxo-1H-indole-5-sulfonamide
CID 44312235
3-[(3-bromo-5-tert-butyl-4-hydroxyphenyl)methylidene]-2-oxo-N-[4-(trifluoromethyl)phenyl]-1H-indole-5-sulfonamide
CID 57062494
3-[(3,5-dibromo-2-hydroxyphenyl)methylidene]-2-oxo-N-[4-(trifluoromethyl)phenyl]-1H-indole-5-sulfonamide
CID 57079017
3-[(5-bromo-2-hydroxyphenyl)methylidene]-2-oxo-N-[4-(trifluoromethyl)phenyl]-1H-indole-5-sulfonamide
CID 57130164
3-[(3-bromo-4-hydroxyphenyl)methylidene]-2-oxo-N-[4-(trifluoromethyl)phenyl]-1H-indole-5-sulfonamide
CID 57176675
3-[(3-bromo-4,5-dihydroxyphenyl)methylidene]-2-oxo-N-[4-(trifluoromethyl)phenyl]-1H-indole-5-sulfonamide
CID 57182829
3-[(4-hydroxyphenyl)methylidene]-2-oxo-N-[4-(trifluoromethyl)phenyl]-1H-indole-5-sulfonamide
CID 57263021
3-[(3-fluoro-2-hydroxyphenyl)methylidene]-N-methyl-2-oxo-1H-indole-5-sulfonamide
CID 57311248
5-[(3,5-Dibromo-2-hydroxyphenyl)methylsulfonyl]-1,3-dihydroindol-2-one
CID 18179983
3-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-5-methylsulfonyl-1H-indol-2-one
CID 53647892
3-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-2-oxo-1H-indole-5-sulfonamide
CID 53910760

Frequently Asked Questions

What is the IUPAC name of 3-[(3-bromo-4-hydroxyphenyl)methylidene]-N-methyl-2-oxo-1H-indole-5-sulfonamide?
The IUPAC name of 3-[(3-bromo-4-hydroxyphenyl)methylidene]-N-methyl-2-oxo-1H-indole-5-sulfonamide (CID 57250319) is 3-[(3-bromo-4-hydroxyphenyl)methylidene]-N-methyl-2-oxo-1H-indole-5-sulfonamide.
What is the SMILES notation for 3-[(3-bromo-4-hydroxyphenyl)methylidene]-N-methyl-2-oxo-1H-indole-5-sulfonamide?
The canonical SMILES for 3-[(3-bromo-4-hydroxyphenyl)methylidene]-N-methyl-2-oxo-1H-indole-5-sulfonamide is CNS(=O)(=O)c1ccc2c(c1)C(=Cc1ccc(O)c(Br)c1)C(=O)N2.
What is the InChIKey of 3-[(3-bromo-4-hydroxyphenyl)methylidene]-N-methyl-2-oxo-1H-indole-5-sulfonamide?
The InChIKey is IVDVTIXJZMOAJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrN2O4S/c1-18-24(22,23)10-3-4-14-11(8-10)12(16(21)19-14)6-9-2-5-15(20)13(17)7-9/h2-8,18,20H,1H3,(H,19,21).
What are the key properties of 3-[(3-bromo-4-hydroxyphenyl)methylidene]-N-methyl-2-oxo-1H-indole-5-sulfonamide?
3-[(3-bromo-4-hydroxyphenyl)methylidene]-N-methyl-2-oxo-1H-indole-5-sulfonamide has a molecular weight of 409.26 g/mol, XLogP of 2.56, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-bromo-4-hydroxyphenyl)methylidene]-N-methyl-2-oxo-1H-indole-5-sulfonamide is sourced from PubChem (CID 57250319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).