3-(diethylsulfamoyl)-N-(3-imino-1H-isoindol-2-yl)benzamide;hydrobromide

C19H23BrN4O3S — CID 12006258

IUPAC3-(diethylsulfamoyl)-N-(3-imino-1H-isoindol-2-yl)benzamide;hydrobromide
SMILESBr.[H]/N=C1\c2ccccc2CN1NC(=O)c1cccc(S(=O)(=O)N(CC)CC)c1
InChIInChI=1S/C19H22N4O3S.BrH/c1-3-22(4-2)27(25,26)16-10-7-9-14(12-16)19(24)21-23-13-15-8-5-6-11-17(15)18(23)20;/h5-12,20H,3-4,13H2,1-2H3,(H,21,24);1H/b20-18+;
InChIKeyMSZIAUFNYHFFEZ-KPJFUTMLSA-N
MW467.39 g/mol
LogP2.78
Rot. Bonds6

About 3-(diethylsulfamoyl)-N-(3-imino-1H-isoindol-2-yl)benzamide;hydrobromide

3-(diethylsulfamoyl)-N-(3-imino-1H-isoindol-2-yl)benzamide;hydrobromide (PubChem CID 12006258) has the molecular formula C19H23BrN4O3S and a molecular weight of 467.39 g/mol. Its IUPAC name is 3-(diethylsulfamoyl)-N-(3-imino-1H-isoindol-2-yl)benzamide;hydrobromide.

Molecular Properties

Compound Name3-(diethylsulfamoyl)-N-(3-imino-1H-isoindol-2-yl)benzamide;hydrobromide
PubChem CID12006258
Molecular FormulaC19H23BrN4O3S
Molecular Weight467.39 g/mol
Exact Mass466.07
IUPAC Name3-(diethylsulfamoyl)-N-(3-imino-1H-isoindol-2-yl)benzamide;hydrobromide
SMILESBr.[H]/N=C1\c2ccccc2CN1NC(=O)c1cccc(S(=O)(=O)N(CC)CC)c1
InChIInChI=1S/C19H22N4O3S.BrH/c1-3-22(4-2)27(25,26)16-10-7-9-14(12-16)19(24)21-23-13-15-8-5-6-11-17(15)18(23)20;/h5-12,20H,3-4,13H2,1-2H3,(H,21,24);1H/b20-18+;
InChIKeyMSZIAUFNYHFFEZ-KPJFUTMLSA-N
XLogP2.78
TPSA93.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.39
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(diethylsulfamoyl)-N-(3-imino-1H-isoindol-2-yl)benzamide;hydrobromide?
The IUPAC name of 3-(diethylsulfamoyl)-N-(3-imino-1H-isoindol-2-yl)benzamide;hydrobromide (CID 12006258) is 3-(diethylsulfamoyl)-N-(3-imino-1H-isoindol-2-yl)benzamide;hydrobromide.
What is the SMILES notation for 3-(diethylsulfamoyl)-N-(3-imino-1H-isoindol-2-yl)benzamide;hydrobromide?
The canonical SMILES for 3-(diethylsulfamoyl)-N-(3-imino-1H-isoindol-2-yl)benzamide;hydrobromide is Br.[H]/N=C1\c2ccccc2CN1NC(=O)c1cccc(S(=O)(=O)N(CC)CC)c1.
What is the InChIKey of 3-(diethylsulfamoyl)-N-(3-imino-1H-isoindol-2-yl)benzamide;hydrobromide?
The InChIKey is MSZIAUFNYHFFEZ-KPJFUTMLSA-N. The full InChI is InChI=1S/C19H22N4O3S.BrH/c1-3-22(4-2)27(25,26)16-10-7-9-14(12-16)19(24)21-23-13-15-8-5-6-11-17(15)18(23)20;/h5-12,20H,3-4,13H2,1-2H3,(H,21,24);1H/b20-18+;.
What are the key properties of 3-(diethylsulfamoyl)-N-(3-imino-1H-isoindol-2-yl)benzamide;hydrobromide?
3-(diethylsulfamoyl)-N-(3-imino-1H-isoindol-2-yl)benzamide;hydrobromide has a molecular weight of 467.39 g/mol, XLogP of 2.78, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(diethylsulfamoyl)-N-(3-imino-1H-isoindol-2-yl)benzamide;hydrobromide is sourced from PubChem (CID 12006258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).