(1,3-dioxoisoindol-2-yl)methyl 5-(dimethylsulfamoyl)-2-piperidin-1-ylbenzoate

C23H25N3O6S — CID 43027316

IUPAC(1,3-dioxoisoindol-2-yl)methyl 5-(dimethylsulfamoyl)-2-piperidin-1-ylbenzoate
SMILESCN(C)S(=O)(=O)c1ccc(N2CCCCC2)c(C(=O)OCN2C(=O)c3ccccc3C2=O)c1
InChIInChI=1S/C23H25N3O6S/c1-24(2)33(30,31)16-10-11-20(25-12-6-3-7-13-25)19(14-16)23(29)32-15-26-21(27)17-8-4-5-9-18(17)22(26)28/h4-5,8-11,14H,3,6-7,12-13,15H2,1-2H3
InChIKeyLLCOBBNUXYQKLV-UHFFFAOYSA-N
MW471.54 g/mol
LogP2.34
Rot. Bonds6

About (1,3-dioxoisoindol-2-yl)methyl 5-(dimethylsulfamoyl)-2-piperidin-1-ylbenzoate

(1,3-dioxoisoindol-2-yl)methyl 5-(dimethylsulfamoyl)-2-piperidin-1-ylbenzoate (PubChem CID 43027316) has the molecular formula C23H25N3O6S and a molecular weight of 471.54 g/mol. Its IUPAC name is (1,3-dioxoisoindol-2-yl)methyl 5-(dimethylsulfamoyl)-2-piperidin-1-ylbenzoate.

Molecular Properties

Compound Name(1,3-dioxoisoindol-2-yl)methyl 5-(dimethylsulfamoyl)-2-piperidin-1-ylbenzoate
PubChem CID43027316
Molecular FormulaC23H25N3O6S
Molecular Weight471.54 g/mol
Exact Mass471.15
IUPAC Name(1,3-dioxoisoindol-2-yl)methyl 5-(dimethylsulfamoyl)-2-piperidin-1-ylbenzoate
SMILESCN(C)S(=O)(=O)c1ccc(N2CCCCC2)c(C(=O)OCN2C(=O)c3ccccc3C2=O)c1
InChIInChI=1S/C23H25N3O6S/c1-24(2)33(30,31)16-10-11-20(25-12-6-3-7-13-25)19(14-16)23(29)32-15-26-21(27)17-8-4-5-9-18(17)22(26)28/h4-5,8-11,14H,3,6-7,12-13,15H2,1-2H3
InChIKeyLLCOBBNUXYQKLV-UHFFFAOYSA-N
XLogP2.34
TPSA104.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.54
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(4-methylphenyl)methyl 5-(dimethylsulfamoyl)-2-pyrrolidin-1-ylbenzoate
CID 2626484
2-oxopropyl 5-(dimethylsulfamoyl)-2-pyrrolidin-1-ylbenzoate
CID 29200680
(3-carbamoylphenyl)methyl 5-(dimethylsulfamoyl)-2-piperidin-1-ylbenzoate
CID 55634329
(3-methoxycarbonylphenyl)methyl 5-(dimethylsulfamoyl)-2-piperidin-1-ylbenzoate
CID 31878076
(4-oxo-3H-quinazolin-2-yl)methyl 5-(dimethylsulfamoyl)-2-piperidin-1-ylbenzoate
CID 135901470
(4-methoxyphenyl) 5-(dimethylsulfamoyl)-2-piperidin-1-ylbenzoate
CID 16573126
[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 5-(dimethylsulfamoyl)-2-piperidin-1-ylbenzoate
CID 43027310
2-benzoyloxyethyl 5-(dimethylsulfamoyl)-2-morpholin-4-ylbenzoate
CID 42983355
N-(2-aminoethyl)-5-(dimethylsulfamoyl)-2-piperidin-1-ylbenzamide
CID 119384344
N-benzyl-5-(dimethylsulfamoyl)-N-methyl-2-pyrrolidin-1-ylbenzamide
CID 29200489
5-(dimethylsulfamoyl)-N,N-diethyl-2-pyrrolidin-1-ylbenzamide
CID 51149690
5-(dimethylsulfamoyl)-N-propan-2-yl-2-pyrrolidin-1-ylbenzamide
CID 29198666

Frequently Asked Questions

What is the IUPAC name of (1,3-dioxoisoindol-2-yl)methyl 5-(dimethylsulfamoyl)-2-piperidin-1-ylbenzoate?
The IUPAC name of (1,3-dioxoisoindol-2-yl)methyl 5-(dimethylsulfamoyl)-2-piperidin-1-ylbenzoate (CID 43027316) is (1,3-dioxoisoindol-2-yl)methyl 5-(dimethylsulfamoyl)-2-piperidin-1-ylbenzoate.
What is the SMILES notation for (1,3-dioxoisoindol-2-yl)methyl 5-(dimethylsulfamoyl)-2-piperidin-1-ylbenzoate?
The canonical SMILES for (1,3-dioxoisoindol-2-yl)methyl 5-(dimethylsulfamoyl)-2-piperidin-1-ylbenzoate is CN(C)S(=O)(=O)c1ccc(N2CCCCC2)c(C(=O)OCN2C(=O)c3ccccc3C2=O)c1.
What is the InChIKey of (1,3-dioxoisoindol-2-yl)methyl 5-(dimethylsulfamoyl)-2-piperidin-1-ylbenzoate?
The InChIKey is LLCOBBNUXYQKLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O6S/c1-24(2)33(30,31)16-10-11-20(25-12-6-3-7-13-25)19(14-16)23(29)32-15-26-21(27)17-8-4-5-9-18(17)22(26)28/h4-5,8-11,14H,3,6-7,12-13,15H2,1-2H3.
What are the key properties of (1,3-dioxoisoindol-2-yl)methyl 5-(dimethylsulfamoyl)-2-piperidin-1-ylbenzoate?
(1,3-dioxoisoindol-2-yl)methyl 5-(dimethylsulfamoyl)-2-piperidin-1-ylbenzoate has a molecular weight of 471.54 g/mol, XLogP of 2.34, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1,3-dioxoisoindol-2-yl)methyl 5-(dimethylsulfamoyl)-2-piperidin-1-ylbenzoate is sourced from PubChem (CID 43027316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).