2-(1,3-dioxoisoindol-2-yl)ethyl 4-chloro-3-(oxolan-2-ylmethylsulfamoyl)benzoate

C22H21ClN2O7S — CID 42915582

IUPAC2-(1,3-dioxoisoindol-2-yl)ethyl 4-chloro-3-(oxolan-2-ylmethylsulfamoyl)benzoate
SMILESO=C(OCCN1C(=O)c2ccccc2C1=O)c1ccc(Cl)c(S(=O)(=O)NCC2CCCO2)c1
InChIInChI=1S/C22H21ClN2O7S/c23-18-8-7-14(12-19(18)33(29,30)24-13-15-4-3-10-31-15)22(28)32-11-9-25-20(26)16-5-1-2-6-17(16)21(25)27/h1-2,5-8,12,15,24H,3-4,9-11,13H2
InChIKeyAVQPDDUDMJABSL-UHFFFAOYSA-N
MW492.94 g/mol
LogP2.25
Rot. Bonds8

About 2-(1,3-dioxoisoindol-2-yl)ethyl 4-chloro-3-(oxolan-2-ylmethylsulfamoyl)benzoate

2-(1,3-dioxoisoindol-2-yl)ethyl 4-chloro-3-(oxolan-2-ylmethylsulfamoyl)benzoate (PubChem CID 42915582) has the molecular formula C22H21ClN2O7S and a molecular weight of 492.94 g/mol. Its IUPAC name is 2-(1,3-dioxoisoindol-2-yl)ethyl 4-chloro-3-(oxolan-2-ylmethylsulfamoyl)benzoate.

Molecular Properties

Compound Name2-(1,3-dioxoisoindol-2-yl)ethyl 4-chloro-3-(oxolan-2-ylmethylsulfamoyl)benzoate
PubChem CID42915582
Molecular FormulaC22H21ClN2O7S
Molecular Weight492.94 g/mol
Exact Mass492.08
IUPAC Name2-(1,3-dioxoisoindol-2-yl)ethyl 4-chloro-3-(oxolan-2-ylmethylsulfamoyl)benzoate
SMILESO=C(OCCN1C(=O)c2ccccc2C1=O)c1ccc(Cl)c(S(=O)(=O)NCC2CCCO2)c1
InChIInChI=1S/C22H21ClN2O7S/c23-18-8-7-14(12-19(18)33(29,30)24-13-15-4-3-10-31-15)22(28)32-11-9-25-20(26)16-5-1-2-6-17(16)21(25)27/h1-2,5-8,12,15,24H,3-4,9-11,13H2
InChIKeyAVQPDDUDMJABSL-UHFFFAOYSA-N
XLogP2.25
TPSA119.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.94
LogP ≤ 52.25
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

3-(4-fluorophenoxy)propyl 4-chloro-3-(oxolan-2-ylmethylsulfamoyl)benzoate
CID 43022228
[(3S)-2-oxooxolan-3-yl] 4-chloro-3-[[(2R)-oxolan-2-yl]methylsulfamoyl]benzoate
CID 8645553
(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-chloro-3-(oxolan-2-ylmethylsulfamoyl)benzoate
CID 42921258
4-chloro-3-[[(2S)-oxolan-2-yl]methylsulfamoyl]benzoate
CID 2095487
[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 4-chloro-3-(oxolan-2-ylmethylsulfamoyl)benzoate
CID 42981628
methyl 3-chloro-4-[[(2R)-oxolan-2-yl]methylsulfamoyl]benzoate
CID 94812444
methyl 3-chloro-4-[[(2S)-oxolan-2-yl]methylsulfamoyl]benzoate
CID 94812443
[1-oxo-1-(propan-2-ylamino)propan-2-yl] 4-chloro-3-(oxolan-2-ylmethylsulfamoyl)benzoate
CID 55366048
[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 4-chloro-3-[[(2S)-oxolan-2-yl]methylsulfamoyl]benzoate
CID 51922745
(7-chloro-1,3-benzodioxol-5-yl)methyl 4-chloro-3-(oxolan-2-ylmethylsulfamoyl)benzoate
CID 55476140
[2-(4-ethylanilino)-2-oxoethyl] 4-chloro-3-(oxolan-2-ylmethylsulfamoyl)benzoate
CID 42979910
[1-(azepan-1-yl)-1-oxopropan-2-yl] 4-chloro-3-(oxolan-2-ylmethylsulfamoyl)benzoate
CID 55422049

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dioxoisoindol-2-yl)ethyl 4-chloro-3-(oxolan-2-ylmethylsulfamoyl)benzoate?
The IUPAC name of 2-(1,3-dioxoisoindol-2-yl)ethyl 4-chloro-3-(oxolan-2-ylmethylsulfamoyl)benzoate (CID 42915582) is 2-(1,3-dioxoisoindol-2-yl)ethyl 4-chloro-3-(oxolan-2-ylmethylsulfamoyl)benzoate.
What is the SMILES notation for 2-(1,3-dioxoisoindol-2-yl)ethyl 4-chloro-3-(oxolan-2-ylmethylsulfamoyl)benzoate?
The canonical SMILES for 2-(1,3-dioxoisoindol-2-yl)ethyl 4-chloro-3-(oxolan-2-ylmethylsulfamoyl)benzoate is O=C(OCCN1C(=O)c2ccccc2C1=O)c1ccc(Cl)c(S(=O)(=O)NCC2CCCO2)c1.
What is the InChIKey of 2-(1,3-dioxoisoindol-2-yl)ethyl 4-chloro-3-(oxolan-2-ylmethylsulfamoyl)benzoate?
The InChIKey is AVQPDDUDMJABSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN2O7S/c23-18-8-7-14(12-19(18)33(29,30)24-13-15-4-3-10-31-15)22(28)32-11-9-25-20(26)16-5-1-2-6-17(16)21(25)27/h1-2,5-8,12,15,24H,3-4,9-11,13H2.
What are the key properties of 2-(1,3-dioxoisoindol-2-yl)ethyl 4-chloro-3-(oxolan-2-ylmethylsulfamoyl)benzoate?
2-(1,3-dioxoisoindol-2-yl)ethyl 4-chloro-3-(oxolan-2-ylmethylsulfamoyl)benzoate has a molecular weight of 492.94 g/mol, XLogP of 2.25, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dioxoisoindol-2-yl)ethyl 4-chloro-3-(oxolan-2-ylmethylsulfamoyl)benzoate is sourced from PubChem (CID 42915582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).