(1,3-dioxoisoindol-2-yl)methyl 3-(thiophen-2-ylmethylsulfamoyl)benzoate

C21H16N2O6S2 — CID 41451176

IUPAC(1,3-dioxoisoindol-2-yl)methyl 3-(thiophen-2-ylmethylsulfamoyl)benzoate
SMILESO=C(OCN1C(=O)c2ccccc2C1=O)c1cccc(S(=O)(=O)NCc2cccs2)c1
InChIInChI=1S/C21H16N2O6S2/c24-19-17-8-1-2-9-18(17)20(25)23(19)13-29-21(26)14-5-3-7-16(11-14)31(27,28)22-12-15-6-4-10-30-15/h1-11,22H,12-13H2
InChIKeyZSCPBEWANCVCAM-UHFFFAOYSA-N
MW456.50 g/mol
LogP2.64
Rot. Bonds7

About (1,3-dioxoisoindol-2-yl)methyl 3-(thiophen-2-ylmethylsulfamoyl)benzoate

(1,3-dioxoisoindol-2-yl)methyl 3-(thiophen-2-ylmethylsulfamoyl)benzoate (PubChem CID 41451176) has the molecular formula C21H16N2O6S2 and a molecular weight of 456.50 g/mol. Its IUPAC name is (1,3-dioxoisoindol-2-yl)methyl 3-(thiophen-2-ylmethylsulfamoyl)benzoate.

Molecular Properties

Compound Name(1,3-dioxoisoindol-2-yl)methyl 3-(thiophen-2-ylmethylsulfamoyl)benzoate
PubChem CID41451176
Molecular FormulaC21H16N2O6S2
Molecular Weight456.50 g/mol
Exact Mass456.04
IUPAC Name(1,3-dioxoisoindol-2-yl)methyl 3-(thiophen-2-ylmethylsulfamoyl)benzoate
SMILESO=C(OCN1C(=O)c2ccccc2C1=O)c1cccc(S(=O)(=O)NCc2cccs2)c1
InChIInChI=1S/C21H16N2O6S2/c24-19-17-8-1-2-9-18(17)20(25)23(19)13-29-21(26)14-5-3-7-16(11-14)31(27,28)22-12-15-6-4-10-30-15/h1-11,22H,12-13H2
InChIKeyZSCPBEWANCVCAM-UHFFFAOYSA-N
XLogP2.64
TPSA109.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.50
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(1,3-dioxoisoindol-2-yl)methyl 3-(propan-2-ylsulfamoyl)benzoate
CID 41214201
(1,3-dioxoisoindol-2-yl)methyl 4-(furan-2-ylmethylsulfamoyl)benzoate
CID 3970570
[(2S)-1-(ethylamino)-1-oxopropan-2-yl] 3-(thiophen-2-ylmethylsulfamoyl)benzoate
CID 8520594
[2-oxo-2-(3-propan-2-ylanilino)ethyl] 3-(thiophen-2-ylmethylsulfamoyl)benzoate
CID 55481325
[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-(thiophen-2-ylmethylsulfamoyl)benzoate
CID 55476538
[2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] 3-(thiophen-2-ylmethylsulfamoyl)benzoate
CID 55403385
N-ethyl-N-methyl-3-(thiophen-2-ylmethylsulfamoyl)benzamide
CID 134063264
3-hydroxy-N-(thiophen-2-ylmethyl)benzenesulfonamide
CID 81258558
3-amino-N-(thiophen-2-ylmethyl)benzenesulfonamide
CID 4713669
N-[2-(2-fluorophenyl)ethyl]-3-(thiophen-2-ylmethylsulfamoyl)benzamide
CID 31282087
N-(thiophen-2-ylmethyl)-3-[3-(thiophen-2-ylmethylsulfamoyl)phenyl]sulfonylbenzenesulfonamide
CID 3453501
N-[2-(methylamino)ethyl]-3-(thiophen-2-ylmethylsulfamoyl)benzamide;hydrochloride
CID 119499971

Frequently Asked Questions

What is the IUPAC name of (1,3-dioxoisoindol-2-yl)methyl 3-(thiophen-2-ylmethylsulfamoyl)benzoate?
The IUPAC name of (1,3-dioxoisoindol-2-yl)methyl 3-(thiophen-2-ylmethylsulfamoyl)benzoate (CID 41451176) is (1,3-dioxoisoindol-2-yl)methyl 3-(thiophen-2-ylmethylsulfamoyl)benzoate.
What is the SMILES notation for (1,3-dioxoisoindol-2-yl)methyl 3-(thiophen-2-ylmethylsulfamoyl)benzoate?
The canonical SMILES for (1,3-dioxoisoindol-2-yl)methyl 3-(thiophen-2-ylmethylsulfamoyl)benzoate is O=C(OCN1C(=O)c2ccccc2C1=O)c1cccc(S(=O)(=O)NCc2cccs2)c1.
What is the InChIKey of (1,3-dioxoisoindol-2-yl)methyl 3-(thiophen-2-ylmethylsulfamoyl)benzoate?
The InChIKey is ZSCPBEWANCVCAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N2O6S2/c24-19-17-8-1-2-9-18(17)20(25)23(19)13-29-21(26)14-5-3-7-16(11-14)31(27,28)22-12-15-6-4-10-30-15/h1-11,22H,12-13H2.
What are the key properties of (1,3-dioxoisoindol-2-yl)methyl 3-(thiophen-2-ylmethylsulfamoyl)benzoate?
(1,3-dioxoisoindol-2-yl)methyl 3-(thiophen-2-ylmethylsulfamoyl)benzoate has a molecular weight of 456.50 g/mol, XLogP of 2.64, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1,3-dioxoisoindol-2-yl)methyl 3-(thiophen-2-ylmethylsulfamoyl)benzoate is sourced from PubChem (CID 41451176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).