2-[2-(N-(4-ethoxyphenyl)sulfonyl-4-methoxyanilino)acetyl]-1,3-dihydroisoindole-1-carboxamide

C26H27N3O6S — CID 11620428

IUPAC2-[2-(N-(4-ethoxyphenyl)sulfonyl-4-methoxyanilino)acetyl]-1,3-dihydroisoindole-1-carboxamide
SMILESCCOc1ccc(S(=O)(=O)N(CC(=O)N2Cc3ccccc3C2C(N)=O)c2ccc(OC)cc2)cc1
InChIInChI=1S/C26H27N3O6S/c1-3-35-21-12-14-22(15-13-21)36(32,33)29(19-8-10-20(34-2)11-9-19)17-24(30)28-16-18-6-4-5-7-23(18)25(28)26(27)31/h4-15,25H,3,16-17H2,1-2H3,(H2,27,31)
InChIKeyJLUOCMJZZOWQOH-UHFFFAOYSA-N
MW509.58 g/mol
LogP2.86
Rot. Bonds9

About 2-[2-(N-(4-ethoxyphenyl)sulfonyl-4-methoxyanilino)acetyl]-1,3-dihydroisoindole-1-carboxamide

2-[2-(N-(4-ethoxyphenyl)sulfonyl-4-methoxyanilino)acetyl]-1,3-dihydroisoindole-1-carboxamide (PubChem CID 11620428) has the molecular formula C26H27N3O6S and a molecular weight of 509.58 g/mol. Its IUPAC name is 2-[2-(N-(4-ethoxyphenyl)sulfonyl-4-methoxyanilino)acetyl]-1,3-dihydroisoindole-1-carboxamide.

Molecular Properties

Compound Name2-[2-(N-(4-ethoxyphenyl)sulfonyl-4-methoxyanilino)acetyl]-1,3-dihydroisoindole-1-carboxamide
PubChem CID11620428
Molecular FormulaC26H27N3O6S
Molecular Weight509.58 g/mol
Exact Mass509.16
IUPAC Name2-[2-(N-(4-ethoxyphenyl)sulfonyl-4-methoxyanilino)acetyl]-1,3-dihydroisoindole-1-carboxamide
SMILESCCOc1ccc(S(=O)(=O)N(CC(=O)N2Cc3ccccc3C2C(N)=O)c2ccc(OC)cc2)cc1
InChIInChI=1S/C26H27N3O6S/c1-3-35-21-12-14-22(15-13-21)36(32,33)29(19-8-10-20(34-2)11-9-19)17-24(30)28-16-18-6-4-5-7-23(18)25(28)26(27)31/h4-15,25H,3,16-17H2,1-2H3,(H2,27,31)
InChIKeyJLUOCMJZZOWQOH-UHFFFAOYSA-N
XLogP2.86
TPSA119.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.58
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[2-(N-(4-ethoxyphenyl)sulfonyl-4-methoxyanilino)acetyl]-1,3-dihydroisoindole-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Nalpha-{[4-(4-aminobenzene-1-sulfonyl)-2-oxopiperazin-1-yl]acetyl}-N-(4-methoxyphenyl)-N-methyl-L-phenylalaninamide
CID 141759425
[3-(2,3-Dihydroindol-1-ylsulfonyl)phenyl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 2492468
4-(2-{[1-(4-Butoxyphenyl)-2,5-dioxopyrrolidin-3-yl]amino}ethyl)benzenesulfonamide
CID 2869088
4-[2-[[1-(4-Hexoxyphenyl)-2,5-dioxopyrrolidin-3-yl]amino]ethyl]benzenesulfonamide
CID 3116100
(S)-1-[1-(Toluene-4-sulfonyl)-piperidine-4-carbonyl]-pyrrolidine-2-carboxylic acid (4-butoxy-phenyl)-amide
CID 9550037
2-(2-(4-ethoxy-N-(4-methoxyphenyl)phenylsulfonamido)acetyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 10208363
(R)-2-[4-(4-Dimethylamino-phenoxy)-benzenesulfonyl]-1,2,3,4-tetrahydro-isoquinoline-3-carboxylic acid hydroxyamide
CID 10600327
2-(2-(2-(4-ethoxy-N-p-tolylphenylsulfonamido)acetyl)-1,2,3,4-tetrahydroisoquinolin-3-yl)acetamide
CID 11519251
2-(2-(2-(4-ethoxy-N-(4-methoxyphenyl)phenylsulfonamido)acetyl)-1,2,3,4-tetrahydroisoquinolin-3-yl)acetamide
CID 11692335
(2S)-2-[[2-[4-(2-aminophenyl)sulfonyl-2-oxopiperazin-1-yl]acetyl]amino]-N-(4-methoxyphenyl)-N-methyl-3-phenylpropanamide
CID 141759412
(2S)-2-[[2-[4-(3-fluorophenyl)sulfonyl-2-oxopiperazin-1-yl]acetyl]amino]-N-(4-methoxyphenyl)-N-methyl-3-phenylpropanamide
CID 141759418
(2S)-2-[[2-[4-(benzenesulfonyl)-2-oxopiperazin-1-yl]acetyl]amino]-N-(4-methoxyphenyl)-N-methyl-3-phenylpropanamide
CID 141759419

Frequently Asked Questions

What is the IUPAC name of 2-[2-(N-(4-ethoxyphenyl)sulfonyl-4-methoxyanilino)acetyl]-1,3-dihydroisoindole-1-carboxamide?
The IUPAC name of 2-[2-(N-(4-ethoxyphenyl)sulfonyl-4-methoxyanilino)acetyl]-1,3-dihydroisoindole-1-carboxamide (CID 11620428) is 2-[2-(N-(4-ethoxyphenyl)sulfonyl-4-methoxyanilino)acetyl]-1,3-dihydroisoindole-1-carboxamide.
What is the SMILES notation for 2-[2-(N-(4-ethoxyphenyl)sulfonyl-4-methoxyanilino)acetyl]-1,3-dihydroisoindole-1-carboxamide?
The canonical SMILES for 2-[2-(N-(4-ethoxyphenyl)sulfonyl-4-methoxyanilino)acetyl]-1,3-dihydroisoindole-1-carboxamide is CCOc1ccc(S(=O)(=O)N(CC(=O)N2Cc3ccccc3C2C(N)=O)c2ccc(OC)cc2)cc1.
What is the InChIKey of 2-[2-(N-(4-ethoxyphenyl)sulfonyl-4-methoxyanilino)acetyl]-1,3-dihydroisoindole-1-carboxamide?
The InChIKey is JLUOCMJZZOWQOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O6S/c1-3-35-21-12-14-22(15-13-21)36(32,33)29(19-8-10-20(34-2)11-9-19)17-24(30)28-16-18-6-4-5-7-23(18)25(28)26(27)31/h4-15,25H,3,16-17H2,1-2H3,(H2,27,31).
What are the key properties of 2-[2-(N-(4-ethoxyphenyl)sulfonyl-4-methoxyanilino)acetyl]-1,3-dihydroisoindole-1-carboxamide?
2-[2-(N-(4-ethoxyphenyl)sulfonyl-4-methoxyanilino)acetyl]-1,3-dihydroisoindole-1-carboxamide has a molecular weight of 509.58 g/mol, XLogP of 2.86, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(N-(4-ethoxyphenyl)sulfonyl-4-methoxyanilino)acetyl]-1,3-dihydroisoindole-1-carboxamide is sourced from PubChem (CID 11620428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).