N-(2-ethylsulfonylphenyl)-3-(5-methyl-1,3-dioxoisoindol-2-yl)propanamide

C20H20N2O5S — CID 55613446

IUPACN-(2-ethylsulfonylphenyl)-3-(5-methyl-1,3-dioxoisoindol-2-yl)propanamide
SMILESCCS(=O)(=O)c1ccccc1NC(=O)CCN1C(=O)c2ccc(C)cc2C1=O
InChIInChI=1S/C20H20N2O5S/c1-3-28(26,27)17-7-5-4-6-16(17)21-18(23)10-11-22-19(24)14-9-8-13(2)12-15(14)20(22)25/h4-9,12H,3,10-11H2,1-2H3,(H,21,23)
InChIKeyOABGBVLEOFFPFG-UHFFFAOYSA-N
MW400.46 g/mol
LogP2.41
Rot. Bonds6

About N-(2-ethylsulfonylphenyl)-3-(5-methyl-1,3-dioxoisoindol-2-yl)propanamide

N-(2-ethylsulfonylphenyl)-3-(5-methyl-1,3-dioxoisoindol-2-yl)propanamide (PubChem CID 55613446) has the molecular formula C20H20N2O5S and a molecular weight of 400.46 g/mol. Its IUPAC name is N-(2-ethylsulfonylphenyl)-3-(5-methyl-1,3-dioxoisoindol-2-yl)propanamide.

Molecular Properties

Compound NameN-(2-ethylsulfonylphenyl)-3-(5-methyl-1,3-dioxoisoindol-2-yl)propanamide
PubChem CID55613446
Molecular FormulaC20H20N2O5S
Molecular Weight400.46 g/mol
Exact Mass400.11
IUPAC NameN-(2-ethylsulfonylphenyl)-3-(5-methyl-1,3-dioxoisoindol-2-yl)propanamide
SMILESCCS(=O)(=O)c1ccccc1NC(=O)CCN1C(=O)c2ccc(C)cc2C1=O
InChIInChI=1S/C20H20N2O5S/c1-3-28(26,27)17-7-5-4-6-16(17)21-18(23)10-11-22-19(24)14-9-8-13(2)12-15(14)20(22)25/h4-9,12H,3,10-11H2,1-2H3,(H,21,23)
InChIKeyOABGBVLEOFFPFG-UHFFFAOYSA-N
XLogP2.41
TPSA100.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.46
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(2,6-dimethylphenyl)-3-(5-methyl-1,3-dioxoisoindol-2-yl)propanamide
CID 30433880
N-(2-methoxy-5-methylphenyl)-3-(5-methyl-1,3-dioxoisoindol-2-yl)propanamide
CID 30430739
N-(2-chloro-4-fluorophenyl)-3-(5-methyl-1,3-dioxoisoindol-2-yl)propanamide
CID 30431439
N-(4-chloro-2,5-dimethoxyphenyl)-3-(5-methyl-1,3-dioxoisoindol-2-yl)propanamide
CID 30444435
N-[4-[2-(dimethylamino)-2-oxoethyl]phenyl]-3-(5-methyl-1,3-dioxoisoindol-2-yl)propanamide
CID 55797969
N-(3-methoxyphenyl)-3-(5-methyl-1,3-dioxoisoindol-2-yl)propanamide
CID 30426218
N-(1,3-benzothiazol-2-yl)-3-(5-methyl-1,3-dioxoisoindol-2-yl)propanamide
CID 30446398
N-[(2,4-dimethylphenyl)methyl]-3-(5-methyl-1,3-dioxoisoindol-2-yl)propanamide
CID 46591341
N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-3-(5-methyl-1,3-dioxoisoindol-2-yl)propanamide
CID 36565579
methyl 3-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate
CID 46816833
N-(2,5-dimethylphenyl)-6-(1,3-dioxoisoindol-2-yl)hexanamide
CID 3354455
N-[(2-fluorophenyl)methyl]-3-(5-methyl-1,3-dioxoisoindol-2-yl)propanamide
CID 30438801

Frequently Asked Questions

What is the IUPAC name of N-(2-ethylsulfonylphenyl)-3-(5-methyl-1,3-dioxoisoindol-2-yl)propanamide?
The IUPAC name of N-(2-ethylsulfonylphenyl)-3-(5-methyl-1,3-dioxoisoindol-2-yl)propanamide (CID 55613446) is N-(2-ethylsulfonylphenyl)-3-(5-methyl-1,3-dioxoisoindol-2-yl)propanamide.
What is the SMILES notation for N-(2-ethylsulfonylphenyl)-3-(5-methyl-1,3-dioxoisoindol-2-yl)propanamide?
The canonical SMILES for N-(2-ethylsulfonylphenyl)-3-(5-methyl-1,3-dioxoisoindol-2-yl)propanamide is CCS(=O)(=O)c1ccccc1NC(=O)CCN1C(=O)c2ccc(C)cc2C1=O.
What is the InChIKey of N-(2-ethylsulfonylphenyl)-3-(5-methyl-1,3-dioxoisoindol-2-yl)propanamide?
The InChIKey is OABGBVLEOFFPFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O5S/c1-3-28(26,27)17-7-5-4-6-16(17)21-18(23)10-11-22-19(24)14-9-8-13(2)12-15(14)20(22)25/h4-9,12H,3,10-11H2,1-2H3,(H,21,23).
What are the key properties of N-(2-ethylsulfonylphenyl)-3-(5-methyl-1,3-dioxoisoindol-2-yl)propanamide?
N-(2-ethylsulfonylphenyl)-3-(5-methyl-1,3-dioxoisoindol-2-yl)propanamide has a molecular weight of 400.46 g/mol, XLogP of 2.41, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-ethylsulfonylphenyl)-3-(5-methyl-1,3-dioxoisoindol-2-yl)propanamide is sourced from PubChem (CID 55613446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).