[2-[[2-(2-bromoanilino)-2-oxoethyl]-(2,4-dimethoxyphenyl)sulfamoyl]phenyl]-iminoazanium bromide

C22H22Br2N4O5S — CID 123322083

IUPAC[2-[[2-(2-bromoanilino)-2-oxoethyl]-(2,4-dimethoxyphenyl)sulfamoyl]phenyl]-iminoazanium bromide
SMILES[Br-].[H]/N=[NH+]\c1ccccc1S(=O)(=O)N(CC(=O)Nc1ccccc1Br)c1ccc(OC)cc1OC
InChIInChI=1S/C22H21BrN4O5S.BrH/c1-31-15-11-12-19(20(13-15)32-2)27(14-22(28)25-17-8-4-3-7-16(17)23)33(29,30)21-10-6-5-9-18(21)26-24;/h3-13,24H,14H2,1-2H3,(H,25,28);1H/b26-24-;
InChIKeyBBJABFNVZBFAEJ-FSKGQQLBSA-N
MW614.32 g/mol
LogP0.05
Rot. Bonds9

About [2-[[2-(2-bromoanilino)-2-oxoethyl]-(2,4-dimethoxyphenyl)sulfamoyl]phenyl]-iminoazanium bromide

[2-[[2-(2-bromoanilino)-2-oxoethyl]-(2,4-dimethoxyphenyl)sulfamoyl]phenyl]-iminoazanium bromide (PubChem CID 123322083) has the molecular formula C22H22Br2N4O5S and a molecular weight of 614.32 g/mol. Its IUPAC name is [2-[[2-(2-bromoanilino)-2-oxoethyl]-(2,4-dimethoxyphenyl)sulfamoyl]phenyl]-iminoazanium bromide.

Molecular Properties

Compound Name[2-[[2-(2-bromoanilino)-2-oxoethyl]-(2,4-dimethoxyphenyl)sulfamoyl]phenyl]-iminoazanium bromide
PubChem CID123322083
Molecular FormulaC22H22Br2N4O5S
Molecular Weight614.32 g/mol
Exact Mass611.97
IUPAC Name[2-[[2-(2-bromoanilino)-2-oxoethyl]-(2,4-dimethoxyphenyl)sulfamoyl]phenyl]-iminoazanium bromide
SMILES[Br-].[H]/N=[NH+]\c1ccccc1S(=O)(=O)N(CC(=O)Nc1ccccc1Br)c1ccc(OC)cc1OC
InChIInChI=1S/C22H21BrN4O5S.BrH/c1-31-15-11-12-19(20(13-15)32-2)27(14-22(28)25-17-8-4-3-7-16(17)23)33(29,30)21-10-6-5-9-18(21)26-24;/h3-13,24H,14H2,1-2H3,(H,25,28);1H/b26-24-;
InChIKeyBBJABFNVZBFAEJ-FSKGQQLBSA-N
XLogP0.05
TPSA122.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500614.32
LogP ≤ 50.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

2-[N-(benzenesulfonyl)-2,4-dimethoxyanilino]-N-naphthalen-1-ylacetamide
CID 999354
2-[N-(benzenesulfonyl)-2,4-dimethoxyanilino]-N-(2-ethoxyphenyl)acetamide
CID 994355
N-(4-bromophenyl)-2-(2,4-dimethoxy-N-(2-nitrophenyl)sulfonylanilino)acetamide
CID 43891779
N-(2-bromophenyl)-2-(2-methoxy-5-methyl-N-methylsulfonylanilino)acetamide
CID 1100120
2-(2,4-dimethoxy-N-(2-nitrophenyl)sulfonylanilino)-N-(4-methylphenyl)acetamide
CID 997549
2-[N-(benzenesulfonyl)-2,4-dimethoxyanilino]-N-(3,4-dimethylphenyl)acetamide
CID 2890006
2-(N-(4-chlorophenyl)sulfonyl-2-methoxyanilino)-N-(2,4-dimethoxyphenyl)acetamide
CID 29284468
2-[[2-[N-(benzenesulfonyl)-2,4-dimethoxyanilino]acetyl]amino]-N-[(2S)-butan-2-yl]benzamide
CID 126118710
N-[(2R)-butan-2-yl]-2-[[2-(2,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]benzamide
CID 94855055
2-[[2-(2,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)benzamide
CID 126123434
2-(N-(5-bromo-2-methoxyphenyl)sulfonylanilino)-N-(2,5-dimethoxyphenyl)acetamide
CID 1323779
2-(2,4-dimethoxy-N-(2-nitrophenyl)sulfonylanilino)-N-[2-[[2-(2,4-dimethoxy-N-(2-nitrophenyl)sulfonylanilino)acetyl]amino]ethyl]acetamide
CID 43891797

Frequently Asked Questions

What is the IUPAC name of [2-[[2-(2-bromoanilino)-2-oxoethyl]-(2,4-dimethoxyphenyl)sulfamoyl]phenyl]-iminoazanium bromide?
The IUPAC name of [2-[[2-(2-bromoanilino)-2-oxoethyl]-(2,4-dimethoxyphenyl)sulfamoyl]phenyl]-iminoazanium bromide (CID 123322083) is [2-[[2-(2-bromoanilino)-2-oxoethyl]-(2,4-dimethoxyphenyl)sulfamoyl]phenyl]-iminoazanium bromide.
What is the SMILES notation for [2-[[2-(2-bromoanilino)-2-oxoethyl]-(2,4-dimethoxyphenyl)sulfamoyl]phenyl]-iminoazanium bromide?
The canonical SMILES for [2-[[2-(2-bromoanilino)-2-oxoethyl]-(2,4-dimethoxyphenyl)sulfamoyl]phenyl]-iminoazanium bromide is [Br-].[H]/N=[NH+]\c1ccccc1S(=O)(=O)N(CC(=O)Nc1ccccc1Br)c1ccc(OC)cc1OC.
What is the InChIKey of [2-[[2-(2-bromoanilino)-2-oxoethyl]-(2,4-dimethoxyphenyl)sulfamoyl]phenyl]-iminoazanium bromide?
The InChIKey is BBJABFNVZBFAEJ-FSKGQQLBSA-N. The full InChI is InChI=1S/C22H21BrN4O5S.BrH/c1-31-15-11-12-19(20(13-15)32-2)27(14-22(28)25-17-8-4-3-7-16(17)23)33(29,30)21-10-6-5-9-18(21)26-24;/h3-13,24H,14H2,1-2H3,(H,25,28);1H/b26-24-;.
What are the key properties of [2-[[2-(2-bromoanilino)-2-oxoethyl]-(2,4-dimethoxyphenyl)sulfamoyl]phenyl]-iminoazanium bromide?
[2-[[2-(2-bromoanilino)-2-oxoethyl]-(2,4-dimethoxyphenyl)sulfamoyl]phenyl]-iminoazanium bromide has a molecular weight of 614.32 g/mol, XLogP of 0.05, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[2-(2-bromoanilino)-2-oxoethyl]-(2,4-dimethoxyphenyl)sulfamoyl]phenyl]-iminoazanium bromide is sourced from PubChem (CID 123322083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).