4-[(5-bromo-2-oxo-1H-indol-3-ylidene)amino]-N-(5,6-dimethoxypyrimidin-4-yl)benzenesulfonamide

C20H16BrN5O5S — CID 135506880

IUPAC4-[(5-bromo-2-oxo-1H-indol-3-ylidene)amino]-N-(5,6-dimethoxypyrimidin-4-yl)benzenesulfonamide
SMILESCOc1ncnc(NS(=O)(=O)c2ccc(/N=C3\C(=O)Nc4ccc(Br)cc43)cc2)c1OC
InChIInChI=1S/C20H16BrN5O5S/c1-30-17-18(22-10-23-20(17)31-2)26-32(28,29)13-6-4-12(5-7-13)24-16-14-9-11(21)3-8-15(14)25-19(16)27/h3-10H,1-2H3,(H,22,23,26)(H,24,25,27)
InChIKeyIZONNGPKXPCGOQ-UHFFFAOYSA-N
MW518.35 g/mol
LogP3.13
Rot. Bonds6

About 4-[(5-bromo-2-oxo-1H-indol-3-ylidene)amino]-N-(5,6-dimethoxypyrimidin-4-yl)benzenesulfonamide

4-[(5-bromo-2-oxo-1H-indol-3-ylidene)amino]-N-(5,6-dimethoxypyrimidin-4-yl)benzenesulfonamide (PubChem CID 135506880) has the molecular formula C20H16BrN5O5S and a molecular weight of 518.35 g/mol. Its IUPAC name is 4-[(5-bromo-2-oxo-1H-indol-3-ylidene)amino]-N-(5,6-dimethoxypyrimidin-4-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-[(5-bromo-2-oxo-1H-indol-3-ylidene)amino]-N-(5,6-dimethoxypyrimidin-4-yl)benzenesulfonamide
PubChem CID135506880
Molecular FormulaC20H16BrN5O5S
Molecular Weight518.35 g/mol
Exact Mass517.01
IUPAC Name4-[(5-bromo-2-oxo-1H-indol-3-ylidene)amino]-N-(5,6-dimethoxypyrimidin-4-yl)benzenesulfonamide
SMILESCOc1ncnc(NS(=O)(=O)c2ccc(/N=C3\C(=O)Nc4ccc(Br)cc43)cc2)c1OC
InChIInChI=1S/C20H16BrN5O5S/c1-30-17-18(22-10-23-20(17)31-2)26-32(28,29)13-6-4-12(5-7-13)24-16-14-9-11(21)3-8-15(14)25-19(16)27/h3-10H,1-2H3,(H,22,23,26)(H,24,25,27)
InChIKeyIZONNGPKXPCGOQ-UHFFFAOYSA-N
XLogP3.13
TPSA131.87 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.35
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

5-bromo-3-(4-methoxyphenyl)imino-1H-indol-2-one
CID 135400370
4-amino-N-(5,6-dimethoxypyrimidin-4-yl)benzenesulfonamide
CID 17134
5-bromo-3-(4-ethoxyphenyl)imino-1H-indol-2-one
CID 135460924
4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-N-(5,6-dimethoxypyrimidin-4-yl)benzenesulfonamide
CID 169331614
N-(5,6-dimethoxypyrimidin-4-yl)-4-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]benzenesulfonamide
CID 135426892
7-[4-[[5-bromo-3-[4-[(5,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]imino-2-oxoindol-1-yl]methyl]-3-methylpiperazin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid
CID 11643654
propan-2-yl 4-[(5-bromo-2-oxo-1H-indol-3-ylidene)amino]benzoate
CID 135559304
N-[4-[(5,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]piperidine-1-sulfonamide
CID 133083516
4-[(5-bromo-2-oxo-1H-indol-3-ylidene)amino]-N-(4-ethoxyphenyl)benzamide
CID 135832490
N-(5,6-dimethoxypyrimidin-4-yl)-4-(5-formylfuran-2-yl)benzenesulfonamide
CID 169336208
N-[3-[4-(dimethylamino)phenyl]imino-2-oxo-1H-indol-5-yl]ethanesulfonamide
CID 137003068
N-(5-bromo-2-methoxy-3-pyridinyl)-4-fluorobenzenesulfonamide
CID 90030487

Frequently Asked Questions

What is the IUPAC name of 4-[(5-bromo-2-oxo-1H-indol-3-ylidene)amino]-N-(5,6-dimethoxypyrimidin-4-yl)benzenesulfonamide?
The IUPAC name of 4-[(5-bromo-2-oxo-1H-indol-3-ylidene)amino]-N-(5,6-dimethoxypyrimidin-4-yl)benzenesulfonamide (CID 135506880) is 4-[(5-bromo-2-oxo-1H-indol-3-ylidene)amino]-N-(5,6-dimethoxypyrimidin-4-yl)benzenesulfonamide.
What is the SMILES notation for 4-[(5-bromo-2-oxo-1H-indol-3-ylidene)amino]-N-(5,6-dimethoxypyrimidin-4-yl)benzenesulfonamide?
The canonical SMILES for 4-[(5-bromo-2-oxo-1H-indol-3-ylidene)amino]-N-(5,6-dimethoxypyrimidin-4-yl)benzenesulfonamide is COc1ncnc(NS(=O)(=O)c2ccc(/N=C3\C(=O)Nc4ccc(Br)cc43)cc2)c1OC.
What is the InChIKey of 4-[(5-bromo-2-oxo-1H-indol-3-ylidene)amino]-N-(5,6-dimethoxypyrimidin-4-yl)benzenesulfonamide?
The InChIKey is IZONNGPKXPCGOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16BrN5O5S/c1-30-17-18(22-10-23-20(17)31-2)26-32(28,29)13-6-4-12(5-7-13)24-16-14-9-11(21)3-8-15(14)25-19(16)27/h3-10H,1-2H3,(H,22,23,26)(H,24,25,27).
What are the key properties of 4-[(5-bromo-2-oxo-1H-indol-3-ylidene)amino]-N-(5,6-dimethoxypyrimidin-4-yl)benzenesulfonamide?
4-[(5-bromo-2-oxo-1H-indol-3-ylidene)amino]-N-(5,6-dimethoxypyrimidin-4-yl)benzenesulfonamide has a molecular weight of 518.35 g/mol, XLogP of 3.13, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-bromo-2-oxo-1H-indol-3-ylidene)amino]-N-(5,6-dimethoxypyrimidin-4-yl)benzenesulfonamide is sourced from PubChem (CID 135506880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).