2-(3-methylbutyl)-1,3-dioxo-N-(3-sulfamoylphenyl)isoindole-5-carboxamide

C20H21N3O5S — CID 3948972

IUPAC2-(3-methylbutyl)-1,3-dioxo-N-(3-sulfamoylphenyl)isoindole-5-carboxamide
SMILESCC(C)CCN1C(=O)c2ccc(C(=O)Nc3cccc(S(N)(=O)=O)c3)cc2C1=O
InChIInChI=1S/C20H21N3O5S/c1-12(2)8-9-23-19(25)16-7-6-13(10-17(16)20(23)26)18(24)22-14-4-3-5-15(11-14)29(21,27)28/h3-7,10-12H,8-9H2,1-2H3,(H,22,24)(H2,21,27,28)
InChIKeyGTFCXDAWZGACJQ-UHFFFAOYSA-N
MW415.47 g/mol
LogP2.23
Rot. Bonds6

About 2-(3-methylbutyl)-1,3-dioxo-N-(3-sulfamoylphenyl)isoindole-5-carboxamide

2-(3-methylbutyl)-1,3-dioxo-N-(3-sulfamoylphenyl)isoindole-5-carboxamide (PubChem CID 3948972) has the molecular formula C20H21N3O5S and a molecular weight of 415.47 g/mol. Its IUPAC name is 2-(3-methylbutyl)-1,3-dioxo-N-(3-sulfamoylphenyl)isoindole-5-carboxamide.

Molecular Properties

Compound Name2-(3-methylbutyl)-1,3-dioxo-N-(3-sulfamoylphenyl)isoindole-5-carboxamide
PubChem CID3948972
Molecular FormulaC20H21N3O5S
Molecular Weight415.47 g/mol
Exact Mass415.12
IUPAC Name2-(3-methylbutyl)-1,3-dioxo-N-(3-sulfamoylphenyl)isoindole-5-carboxamide
SMILESCC(C)CCN1C(=O)c2ccc(C(=O)Nc3cccc(S(N)(=O)=O)c3)cc2C1=O
InChIInChI=1S/C20H21N3O5S/c1-12(2)8-9-23-19(25)16-7-6-13(10-17(16)20(23)26)18(24)22-14-4-3-5-15(11-14)29(21,27)28/h3-7,10-12H,8-9H2,1-2H3,(H,22,24)(H2,21,27,28)
InChIKeyGTFCXDAWZGACJQ-UHFFFAOYSA-N
XLogP2.23
TPSA126.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.47
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-butyl-1,3-dioxo-N-(3-pyrrolidin-1-ylsulfonylphenyl)isoindole-5-carboxamide
CID 5135886
N-(4-hydroxy-2-methylphenyl)-2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxamide
CID 17380462
[(2R)-1-(3-methylanilino)-1-oxopropan-2-yl] 2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxylate
CID 7187631
2-(3-methylbutyl)-1,3-dioxo-N-(5-oxo-1-phenyl-4H-pyrazol-3-yl)isoindole-5-carboxamide
CID 17341640
2-(3-methylbutyl)-1,3-dioxo-N-(2-piperidin-1-ylphenyl)isoindole-5-carboxamide
CID 2409938
N-(1,3-benzothiazol-2-yl)-2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxamide
CID 2977032
N-[4-(1H-benzimidazol-2-yl)phenyl]-2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxamide
CID 17360602
3-[[2-(2-methoxyethyl)-1,3-dioxoisoindole-5-carbonyl]amino]benzoic acid
CID 2216673
4-acetamido-N-(3-sulfamoylphenyl)benzamide
CID 4067351
4-(aminomethyl)-N-(3-sulfamoylphenyl)benzamide
CID 29030560
2-butyl-1,3-dioxo-N-phenylisoindole-5-carboxamide
CID 2598570
3-(difluoromethyl)-N-(3-sulfamoylphenyl)benzamide
CID 175329442

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylbutyl)-1,3-dioxo-N-(3-sulfamoylphenyl)isoindole-5-carboxamide?
The IUPAC name of 2-(3-methylbutyl)-1,3-dioxo-N-(3-sulfamoylphenyl)isoindole-5-carboxamide (CID 3948972) is 2-(3-methylbutyl)-1,3-dioxo-N-(3-sulfamoylphenyl)isoindole-5-carboxamide.
What is the SMILES notation for 2-(3-methylbutyl)-1,3-dioxo-N-(3-sulfamoylphenyl)isoindole-5-carboxamide?
The canonical SMILES for 2-(3-methylbutyl)-1,3-dioxo-N-(3-sulfamoylphenyl)isoindole-5-carboxamide is CC(C)CCN1C(=O)c2ccc(C(=O)Nc3cccc(S(N)(=O)=O)c3)cc2C1=O.
What is the InChIKey of 2-(3-methylbutyl)-1,3-dioxo-N-(3-sulfamoylphenyl)isoindole-5-carboxamide?
The InChIKey is GTFCXDAWZGACJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O5S/c1-12(2)8-9-23-19(25)16-7-6-13(10-17(16)20(23)26)18(24)22-14-4-3-5-15(11-14)29(21,27)28/h3-7,10-12H,8-9H2,1-2H3,(H,22,24)(H2,21,27,28).
What are the key properties of 2-(3-methylbutyl)-1,3-dioxo-N-(3-sulfamoylphenyl)isoindole-5-carboxamide?
2-(3-methylbutyl)-1,3-dioxo-N-(3-sulfamoylphenyl)isoindole-5-carboxamide has a molecular weight of 415.47 g/mol, XLogP of 2.23, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylbutyl)-1,3-dioxo-N-(3-sulfamoylphenyl)isoindole-5-carboxamide is sourced from PubChem (CID 3948972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).