N-[4-(acetylsulfamoyl)phenyl]-2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxamide

C22H23N3O6S — CID 2101183

IUPACN-[4-(acetylsulfamoyl)phenyl]-2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxamide
SMILESCC(=O)NS(=O)(=O)c1ccc(NC(=O)c2ccc3c(c2)C(=O)N(CCC(C)C)C3=O)cc1
InChIInChI=1S/C22H23N3O6S/c1-13(2)10-11-25-21(28)18-9-4-15(12-19(18)22(25)29)20(27)23-16-5-7-17(8-6-16)32(30,31)24-14(3)26/h4-9,12-13H,10-11H2,1-3H3,(H,23,27)(H,24,26)
InChIKeyIXIUSYVFHXCHTC-UHFFFAOYSA-N
MW457.51 g/mol
LogP2.41
Rot. Bonds7

About N-[4-(acetylsulfamoyl)phenyl]-2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxamide

N-[4-(acetylsulfamoyl)phenyl]-2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxamide (PubChem CID 2101183) has the molecular formula C22H23N3O6S and a molecular weight of 457.51 g/mol. Its IUPAC name is N-[4-(acetylsulfamoyl)phenyl]-2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxamide.

Molecular Properties

Compound NameN-[4-(acetylsulfamoyl)phenyl]-2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxamide
PubChem CID2101183
Molecular FormulaC22H23N3O6S
Molecular Weight457.51 g/mol
Exact Mass457.13
IUPAC NameN-[4-(acetylsulfamoyl)phenyl]-2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxamide
SMILESCC(=O)NS(=O)(=O)c1ccc(NC(=O)c2ccc3c(c2)C(=O)N(CCC(C)C)C3=O)cc1
InChIInChI=1S/C22H23N3O6S/c1-13(2)10-11-25-21(28)18-9-4-15(12-19(18)22(25)29)20(27)23-16-5-7-17(8-6-16)32(30,31)24-14(3)26/h4-9,12-13H,10-11H2,1-3H3,(H,23,27)(H,24,26)
InChIKeyIXIUSYVFHXCHTC-UHFFFAOYSA-N
XLogP2.41
TPSA129.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.51
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-(1,3-Dioxo-1,3-dihydro-isoindol-2-YL)-benzenesulfonamide
CID 3586494
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CID 1192817
N-(1-Ethyl-2-Oxo-1,2-Dihydrobenzo[cd]indol-6-Yl)benzenesulfonamide
CID 6611008
N-[(1-Acetylpiperidin-4-Yl)methyl]-1-Ethyl-2-Oxo-1,2-Dihydrobenzo[cd]indole-6-Sulfonamide
CID 90654872
N-Cycloheptyl-1-Ethyl-2-Oxo-1,2-Dihydrobenzo[cd]indole-6-Sulfonamide
CID 105539837
N,1-diethyl-2-oxo-1,2-dihydrobenzo[cd]indole-6-sulfonamide
CID 15944463
2-(2-methoxyethyl)-N-[4-(morpholin-4-ylsulfonyl)phenyl]-3-oxoisoindoline-4-carboxamide
CID 6619553
4-methyl-N-[4-(pyrrolidin-1-ylsulfonyl)phenyl]benzamide
CID 738960
3-(1,1-dioxido-3-oxo-1,2-benzisothiazol-2(3H)-yl)-N-(2-isopropenylphenyl)propanamide
CID 1003709
1-Methyl-2-oxo-1,2-dihydro-benzo[cd]indole-6-sulfonic acid phenethyl-amide
CID 1094909
[2-Oxo-2-(4-sulfamoylanilino)ethyl] 2-(1,3-dioxoisoindol-2-yl)propanoate
CID 4121579
N-(4-sulfamoylphenyl)-5,6,7,8-tetrahydronaphthalene-2-carboxamide
CID 7096324

Frequently Asked Questions

What is the IUPAC name of N-[4-(acetylsulfamoyl)phenyl]-2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxamide?
The IUPAC name of N-[4-(acetylsulfamoyl)phenyl]-2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxamide (CID 2101183) is N-[4-(acetylsulfamoyl)phenyl]-2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxamide.
What is the SMILES notation for N-[4-(acetylsulfamoyl)phenyl]-2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxamide?
The canonical SMILES for N-[4-(acetylsulfamoyl)phenyl]-2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxamide is CC(=O)NS(=O)(=O)c1ccc(NC(=O)c2ccc3c(c2)C(=O)N(CCC(C)C)C3=O)cc1.
What is the InChIKey of N-[4-(acetylsulfamoyl)phenyl]-2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxamide?
The InChIKey is IXIUSYVFHXCHTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O6S/c1-13(2)10-11-25-21(28)18-9-4-15(12-19(18)22(25)29)20(27)23-16-5-7-17(8-6-16)32(30,31)24-14(3)26/h4-9,12-13H,10-11H2,1-3H3,(H,23,27)(H,24,26).
What are the key properties of N-[4-(acetylsulfamoyl)phenyl]-2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxamide?
N-[4-(acetylsulfamoyl)phenyl]-2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxamide has a molecular weight of 457.51 g/mol, XLogP of 2.41, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(acetylsulfamoyl)phenyl]-2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxamide is sourced from PubChem (CID 2101183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).