(2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(4-morpholin-4-ylsulfonylphenyl)propanamide

C21H25N3O6S — CID 6599964

IUPAC(2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(4-morpholin-4-ylsulfonylphenyl)propanamide
SMILESC[C@@H](C(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)N1C(=O)[C@H]2CC=CC[C@@H]2C1=O
InChIInChI=1S/C21H25N3O6S/c1-14(24-20(26)17-4-2-3-5-18(17)21(24)27)19(25)22-15-6-8-16(9-7-15)31(28,29)23-10-12-30-13-11-23/h2-3,6-9,14,17-18H,4-5,10-13H2,1H3,(H,22,25)/t14-,17-,18-/m0/s1
InChIKeyGTOMYFZNHUVMFD-WBAXXEDZSA-N
MW447.51 g/mol
LogP0.99
Rot. Bonds5

About (2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(4-morpholin-4-ylsulfonylphenyl)propanamide

(2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(4-morpholin-4-ylsulfonylphenyl)propanamide (PubChem CID 6599964) has the molecular formula C21H25N3O6S and a molecular weight of 447.51 g/mol. Its IUPAC name is (2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(4-morpholin-4-ylsulfonylphenyl)propanamide.

Molecular Properties

Compound Name(2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(4-morpholin-4-ylsulfonylphenyl)propanamide
PubChem CID6599964
Molecular FormulaC21H25N3O6S
Molecular Weight447.51 g/mol
Exact Mass447.15
IUPAC Name(2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(4-morpholin-4-ylsulfonylphenyl)propanamide
SMILESC[C@@H](C(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)N1C(=O)[C@H]2CC=CC[C@@H]2C1=O
InChIInChI=1S/C21H25N3O6S/c1-14(24-20(26)17-4-2-3-5-18(17)21(24)27)19(25)22-15-6-8-16(9-7-15)31(28,29)23-10-12-30-13-11-23/h2-3,6-9,14,17-18H,4-5,10-13H2,1H3,(H,22,25)/t14-,17-,18-/m0/s1
InChIKeyGTOMYFZNHUVMFD-WBAXXEDZSA-N
XLogP0.99
TPSA113.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.51
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(4-morpholin-4-ylsulfonylphenyl)propanamide 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

2-(1,3-dioxoisoindol-2-yl)-N-(4-morpholin-4-ylsulfonylphenyl)propanamide
CID 3340504
(2R)-2-methyl-N-(4-morpholin-4-ylsulfonylphenyl)butanamide
CID 697456
(2S)-2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(4-chlorophenyl)propanamide
CID 7610663
(2R)-2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(4-piperidin-1-ylphenyl)propanamide
CID 129419276
(2S)-2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(4-tert-butylphenyl)propanamide
CID 7610862
(2R)-2-(2,3-dihydroindol-1-yl)-N-(4-morpholin-4-ylsulfonylphenyl)propanamide
CID 8704322
(2R)-2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[4-(pyrrolidine-1-carbonyl)phenyl]propanamide
CID 124838379
N-(4-morpholin-4-ylsulfonylphenyl)-2-(4,6,8-trimethyl-2-oxoquinolin-1-yl)propanamide
CID 46301341
(2S)-2-cyclopentylsulfanyl-N-(4-morpholin-4-ylsulfonylphenyl)propanamide
CID 7398211
2-(4-methylphenoxy)-N-(4-morpholin-4-ylsulfonylphenyl)propanamide
CID 2983188
N-(4-morpholin-4-ylsulfonylphenyl)propanamide
CID 832676
2-(4-fluorophenoxy)-N-(4-morpholin-4-ylsulfonylphenyl)propanamide
CID 3153549

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(4-morpholin-4-ylsulfonylphenyl)propanamide?
The IUPAC name of (2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(4-morpholin-4-ylsulfonylphenyl)propanamide (CID 6599964) is (2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(4-morpholin-4-ylsulfonylphenyl)propanamide.
What is the SMILES notation for (2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(4-morpholin-4-ylsulfonylphenyl)propanamide?
The canonical SMILES for (2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(4-morpholin-4-ylsulfonylphenyl)propanamide is C[C@@H](C(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)N1C(=O)[C@H]2CC=CC[C@@H]2C1=O.
What is the InChIKey of (2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(4-morpholin-4-ylsulfonylphenyl)propanamide?
The InChIKey is GTOMYFZNHUVMFD-WBAXXEDZSA-N. The full InChI is InChI=1S/C21H25N3O6S/c1-14(24-20(26)17-4-2-3-5-18(17)21(24)27)19(25)22-15-6-8-16(9-7-15)31(28,29)23-10-12-30-13-11-23/h2-3,6-9,14,17-18H,4-5,10-13H2,1H3,(H,22,25)/t14-,17-,18-/m0/s1.
What are the key properties of (2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(4-morpholin-4-ylsulfonylphenyl)propanamide?
(2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(4-morpholin-4-ylsulfonylphenyl)propanamide has a molecular weight of 447.51 g/mol, XLogP of 0.99, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(4-morpholin-4-ylsulfonylphenyl)propanamide is sourced from PubChem (CID 6599964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).