N-(1,3-dioxoisoindol-4-yl)-3-(3-ethoxy-4-methoxyphenyl)-4-methylsulfonylbutanamide

C22H24N2O7S — CID 175007704

IUPACN-(1,3-dioxoisoindol-4-yl)-3-(3-ethoxy-4-methoxyphenyl)-4-methylsulfonylbutanamide
SMILESCCOc1cc(C(CC(=O)Nc2cccc3c2C(=O)NC3=O)CS(C)(=O)=O)ccc1OC
InChIInChI=1S/C22H24N2O7S/c1-4-31-18-10-13(8-9-17(18)30-2)14(12-32(3,28)29)11-19(25)23-16-7-5-6-15-20(16)22(27)24-21(15)26/h5-10,14H,4,11-12H2,1-3H3,(H,23,25)(H,24,26,27)
InChIKeyRRWLZHSNHXCGKT-UHFFFAOYSA-N
MW460.51 g/mol
LogP2.13
Rot. Bonds9

About N-(1,3-dioxoisoindol-4-yl)-3-(3-ethoxy-4-methoxyphenyl)-4-methylsulfonylbutanamide

N-(1,3-dioxoisoindol-4-yl)-3-(3-ethoxy-4-methoxyphenyl)-4-methylsulfonylbutanamide (PubChem CID 175007704) has the molecular formula C22H24N2O7S and a molecular weight of 460.51 g/mol. Its IUPAC name is N-(1,3-dioxoisoindol-4-yl)-3-(3-ethoxy-4-methoxyphenyl)-4-methylsulfonylbutanamide.

Molecular Properties

Compound NameN-(1,3-dioxoisoindol-4-yl)-3-(3-ethoxy-4-methoxyphenyl)-4-methylsulfonylbutanamide
PubChem CID175007704
Molecular FormulaC22H24N2O7S
Molecular Weight460.51 g/mol
Exact Mass460.13
IUPAC NameN-(1,3-dioxoisoindol-4-yl)-3-(3-ethoxy-4-methoxyphenyl)-4-methylsulfonylbutanamide
SMILESCCOc1cc(C(CC(=O)Nc2cccc3c2C(=O)NC3=O)CS(C)(=O)=O)ccc1OC
InChIInChI=1S/C22H24N2O7S/c1-4-31-18-10-13(8-9-17(18)30-2)14(12-32(3,28)29)11-19(25)23-16-7-5-6-15-20(16)22(27)24-21(15)26/h5-10,14H,4,11-12H2,1-3H3,(H,23,25)(H,24,26,27)
InChIKeyRRWLZHSNHXCGKT-UHFFFAOYSA-N
XLogP2.13
TPSA127.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.51
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-N-[2-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1,3-dioxoisoindol-4-yl]acetamide
CID 18758373
N-(1,3-dioxo-2-benzofuran-4-yl)acetamide;(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethanamine;sulfane
CID 167693415
2-(dimethylamino)-N-[2-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1,3-dioxoisoindol-4-yl]acetamide;hydrochloride
CID 23139788
N-[2-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1,3-dioxoisoindol-4-yl]undecanamide
CID 175967876
3-(dimethylamino)-N-[2-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1,3-dioxoisoindol-4-yl]propanamide
CID 18758354
2-(dimethylamino)-N-[2-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1,3-dioxoisoindol-4-yl]acetamide;hydron;chloride
CID 66718539
1-[2-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1,3-dioxoisoindol-4-yl]-3-(2-methoxyethyl)urea
CID 57406307
2-[3-[2-amino-2-(3-ethoxy-4-methoxyphenyl)ethyl]sulfonylpropylsulfonyl]-1-(3-ethoxy-4-methoxyphenyl)ethanamine;N-(1,3-dioxo-2-benzofuran-4-yl)acetamide
CID 161229853
2,4-bis(3-ethoxy-4-methoxyphenyl)-1,5-bis(methylsulfonyl)pentan-3-one
CID 154400068
N-[1,3-dioxo-2-[(1S)-1,2,2-trideuterio-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]isoindol-4-yl]acetamide
CID 90049010
acetyl acetate;4-amino-2-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]isoindole-1,3-dione;N-[2-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1,3-dioxoisoindol-4-yl]acetamide;methane;sulfane
CID 161488445
2-chloro-N-[2-[(1R)-1-(3-ethoxy-4-methoxyphenyl)-3-oxobutyl]-1,3-dioxoisoindol-4-yl]acetamide
CID 66718506

Frequently Asked Questions

What is the IUPAC name of N-(1,3-dioxoisoindol-4-yl)-3-(3-ethoxy-4-methoxyphenyl)-4-methylsulfonylbutanamide?
The IUPAC name of N-(1,3-dioxoisoindol-4-yl)-3-(3-ethoxy-4-methoxyphenyl)-4-methylsulfonylbutanamide (CID 175007704) is N-(1,3-dioxoisoindol-4-yl)-3-(3-ethoxy-4-methoxyphenyl)-4-methylsulfonylbutanamide.
What is the SMILES notation for N-(1,3-dioxoisoindol-4-yl)-3-(3-ethoxy-4-methoxyphenyl)-4-methylsulfonylbutanamide?
The canonical SMILES for N-(1,3-dioxoisoindol-4-yl)-3-(3-ethoxy-4-methoxyphenyl)-4-methylsulfonylbutanamide is CCOc1cc(C(CC(=O)Nc2cccc3c2C(=O)NC3=O)CS(C)(=O)=O)ccc1OC.
What is the InChIKey of N-(1,3-dioxoisoindol-4-yl)-3-(3-ethoxy-4-methoxyphenyl)-4-methylsulfonylbutanamide?
The InChIKey is RRWLZHSNHXCGKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O7S/c1-4-31-18-10-13(8-9-17(18)30-2)14(12-32(3,28)29)11-19(25)23-16-7-5-6-15-20(16)22(27)24-21(15)26/h5-10,14H,4,11-12H2,1-3H3,(H,23,25)(H,24,26,27).
What are the key properties of N-(1,3-dioxoisoindol-4-yl)-3-(3-ethoxy-4-methoxyphenyl)-4-methylsulfonylbutanamide?
N-(1,3-dioxoisoindol-4-yl)-3-(3-ethoxy-4-methoxyphenyl)-4-methylsulfonylbutanamide has a molecular weight of 460.51 g/mol, XLogP of 2.13, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-dioxoisoindol-4-yl)-3-(3-ethoxy-4-methoxyphenyl)-4-methylsulfonylbutanamide is sourced from PubChem (CID 175007704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).