N-(2-benzylsulfanylethyl)-2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxamide

C22H24N2O4S — CID 9470310

IUPACN-(2-benzylsulfanylethyl)-2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxamide
SMILESCOCCCN1C(=O)c2ccc(C(=O)NCCSCc3ccccc3)cc2C1=O
InChIInChI=1S/C22H24N2O4S/c1-28-12-5-11-24-21(26)18-9-8-17(14-19(18)22(24)27)20(25)23-10-13-29-15-16-6-3-2-4-7-16/h2-4,6-9,14H,5,10-13,15H2,1H3,(H,23,25)
InChIKeyMOOZEUKOBMXFAZ-UHFFFAOYSA-N
MW412.51 g/mol
LogP2.98
Rot. Bonds10

About N-(2-benzylsulfanylethyl)-2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxamide

N-(2-benzylsulfanylethyl)-2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxamide (PubChem CID 9470310) has the molecular formula C22H24N2O4S and a molecular weight of 412.51 g/mol. Its IUPAC name is N-(2-benzylsulfanylethyl)-2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxamide.

Molecular Properties

Compound NameN-(2-benzylsulfanylethyl)-2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxamide
PubChem CID9470310
Molecular FormulaC22H24N2O4S
Molecular Weight412.51 g/mol
Exact Mass412.15
IUPAC NameN-(2-benzylsulfanylethyl)-2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxamide
SMILESCOCCCN1C(=O)c2ccc(C(=O)NCCSCc3ccccc3)cc2C1=O
InChIInChI=1S/C22H24N2O4S/c1-28-12-5-11-24-21(26)18-9-8-17(14-19(18)22(24)27)20(25)23-10-13-29-15-16-6-3-2-4-7-16/h2-4,6-9,14H,5,10-13,15H2,1H3,(H,23,25)
InChIKeyMOOZEUKOBMXFAZ-UHFFFAOYSA-N
XLogP2.98
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.51
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

2-(3-methoxypropyl)-N-[2-[(4-methylbenzoyl)amino]ethyl]-1,3-dioxoisoindole-5-carboxamide
CID 108537943
2-(3-methoxypropyl)-N-[2-(2-methylpropanoylamino)ethyl]-1,3-dioxoisoindole-5-carboxamide
CID 32974762
N-[2-(4-fluorophenyl)ethyl]-2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxamide
CID 9210461
N-[2-(diethylcarbamoylamino)ethyl]-2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxamide
CID 108571981
N-(3-hydroxypropyl)-1,3-dioxo-2-(2-phenylethyl)isoindole-5-carboxamide
CID 78795995
N-(2,6-dimethylphenyl)-2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxamide
CID 3744208
2-benzyl-1,3-dioxo-N-(3-propan-2-yloxypropyl)isoindole-5-carboxamide
CID 31306194
N-[2-(2-methoxyphenyl)ethyl]-1,3-dioxo-2-(2-phenylethyl)isoindole-5-carboxamide
CID 26777955
N-benzyl-1,3-dioxo-2-propylisoindole-5-carboxamide
CID 3391897
2-(3-methoxypropyl)-N-methyl-1,3-dioxo-N-(1-phenylethyl)isoindole-5-carboxamide
CID 51188195
2-benzyl-N-[2-(2-methoxyphenoxy)ethyl]-1,3-dioxoisoindole-5-carboxamide
CID 38451540
2-butyl-N-(2-hydroxyethyl)-1,3-dioxoisoindole-5-carboxamide
CID 78783512

Frequently Asked Questions

What is the IUPAC name of N-(2-benzylsulfanylethyl)-2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxamide?
The IUPAC name of N-(2-benzylsulfanylethyl)-2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxamide (CID 9470310) is N-(2-benzylsulfanylethyl)-2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxamide.
What is the SMILES notation for N-(2-benzylsulfanylethyl)-2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxamide?
The canonical SMILES for N-(2-benzylsulfanylethyl)-2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxamide is COCCCN1C(=O)c2ccc(C(=O)NCCSCc3ccccc3)cc2C1=O.
What is the InChIKey of N-(2-benzylsulfanylethyl)-2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxamide?
The InChIKey is MOOZEUKOBMXFAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O4S/c1-28-12-5-11-24-21(26)18-9-8-17(14-19(18)22(24)27)20(25)23-10-13-29-15-16-6-3-2-4-7-16/h2-4,6-9,14H,5,10-13,15H2,1H3,(H,23,25).
What are the key properties of N-(2-benzylsulfanylethyl)-2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxamide?
N-(2-benzylsulfanylethyl)-2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxamide has a molecular weight of 412.51 g/mol, XLogP of 2.98, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-benzylsulfanylethyl)-2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxamide is sourced from PubChem (CID 9470310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).