4-(1,3-dioxoisoindol-2-yl)butyl 3-(cyclopropylsulfamoyl)benzoate

C22H22N2O6S — CID 46535308

IUPAC4-(1,3-dioxoisoindol-2-yl)butyl 3-(cyclopropylsulfamoyl)benzoate
SMILESO=C(OCCCCN1C(=O)c2ccccc2C1=O)c1cccc(S(=O)(=O)NC2CC2)c1
InChIInChI=1S/C22H22N2O6S/c25-20-18-8-1-2-9-19(18)21(26)24(20)12-3-4-13-30-22(27)15-6-5-7-17(14-15)31(28,29)23-16-10-11-16/h1-2,5-9,14,16,23H,3-4,10-13H2
InChIKeyFDILNGMQABLDDN-UHFFFAOYSA-N
MW442.49 g/mol
LogP2.36
Rot. Bonds9

About 4-(1,3-dioxoisoindol-2-yl)butyl 3-(cyclopropylsulfamoyl)benzoate

4-(1,3-dioxoisoindol-2-yl)butyl 3-(cyclopropylsulfamoyl)benzoate (PubChem CID 46535308) has the molecular formula C22H22N2O6S and a molecular weight of 442.49 g/mol. Its IUPAC name is 4-(1,3-dioxoisoindol-2-yl)butyl 3-(cyclopropylsulfamoyl)benzoate.

Molecular Properties

Compound Name4-(1,3-dioxoisoindol-2-yl)butyl 3-(cyclopropylsulfamoyl)benzoate
PubChem CID46535308
Molecular FormulaC22H22N2O6S
Molecular Weight442.49 g/mol
Exact Mass442.12
IUPAC Name4-(1,3-dioxoisoindol-2-yl)butyl 3-(cyclopropylsulfamoyl)benzoate
SMILESO=C(OCCCCN1C(=O)c2ccccc2C1=O)c1cccc(S(=O)(=O)NC2CC2)c1
InChIInChI=1S/C22H22N2O6S/c25-20-18-8-1-2-9-19(18)21(26)24(20)12-3-4-13-30-22(27)15-6-5-7-17(14-15)31(28,29)23-16-10-11-16/h1-2,5-9,14,16,23H,3-4,10-13H2
InChIKeyFDILNGMQABLDDN-UHFFFAOYSA-N
XLogP2.36
TPSA109.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.49
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-(1,3-dioxoisoindol-2-yl)butyl 4-(methylsulfamoyl)benzoate
CID 36707218
(1,3-dioxoisoindol-2-yl)methyl 3-(propan-2-ylsulfamoyl)benzoate
CID 41214201
2-(3-chlorophenoxy)ethyl 3-(cyclopropylsulfamoyl)benzoate
CID 55475628
2-(1,3-dioxoisoindol-2-yl)ethyl 3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate
CID 26462652
3-(1,3-dioxoisoindol-2-yl)propyl 4-hydroxybenzoate
CID 31980780
methyl 3-[(1-methylpiperidin-4-yl)sulfamoyl]benzoate
CID 100692122
(2-ethoxyphenyl)methyl 3-(cyclopropylsulfamoyl)benzoate
CID 35586379
3-(1,3-dioxoisoindol-2-yl)propyl 4-fluorobenzoate
CID 31981087
3-(1,3-dioxoisoindol-2-yl)propyl 1-methyl-4-(methylsulfamoyl)pyrrole-2-carboxylate
CID 55459390
4-(1,3-dioxoisoindol-2-yl)butyl 1-methylpyrazole-4-carboxylate
CID 16575759
2-(1,3-dioxoisoindol-2-yl)ethyl 3-cyanobenzoate
CID 2626148
2-(1,3-dioxoisoindol-2-yl)ethyl 3-chlorobenzoate
CID 2504001

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-dioxoisoindol-2-yl)butyl 3-(cyclopropylsulfamoyl)benzoate?
The IUPAC name of 4-(1,3-dioxoisoindol-2-yl)butyl 3-(cyclopropylsulfamoyl)benzoate (CID 46535308) is 4-(1,3-dioxoisoindol-2-yl)butyl 3-(cyclopropylsulfamoyl)benzoate.
What is the SMILES notation for 4-(1,3-dioxoisoindol-2-yl)butyl 3-(cyclopropylsulfamoyl)benzoate?
The canonical SMILES for 4-(1,3-dioxoisoindol-2-yl)butyl 3-(cyclopropylsulfamoyl)benzoate is O=C(OCCCCN1C(=O)c2ccccc2C1=O)c1cccc(S(=O)(=O)NC2CC2)c1.
What is the InChIKey of 4-(1,3-dioxoisoindol-2-yl)butyl 3-(cyclopropylsulfamoyl)benzoate?
The InChIKey is FDILNGMQABLDDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O6S/c25-20-18-8-1-2-9-19(18)21(26)24(20)12-3-4-13-30-22(27)15-6-5-7-17(14-15)31(28,29)23-16-10-11-16/h1-2,5-9,14,16,23H,3-4,10-13H2.
What are the key properties of 4-(1,3-dioxoisoindol-2-yl)butyl 3-(cyclopropylsulfamoyl)benzoate?
4-(1,3-dioxoisoindol-2-yl)butyl 3-(cyclopropylsulfamoyl)benzoate has a molecular weight of 442.49 g/mol, XLogP of 2.36, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-dioxoisoindol-2-yl)butyl 3-(cyclopropylsulfamoyl)benzoate is sourced from PubChem (CID 46535308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).