2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[4-(difluoromethylsulfanyl)phenyl]acetamide

C17H16F2N2O3S — CID 8701244

IUPAC2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[4-(difluoromethylsulfanyl)phenyl]acetamide
SMILESO=C(CN1C(=O)[C@H]2CC=CC[C@H]2C1=O)Nc1ccc(SC(F)F)cc1
InChIInChI=1S/C17H16F2N2O3S/c18-17(19)25-11-7-5-10(6-8-11)20-14(22)9-21-15(23)12-3-1-2-4-13(12)16(21)24/h1-2,5-8,12-13,17H,3-4,9H2,(H,20,22)/t12-,13+
InChIKeyMWGBXVPSEWQKFI-BETUJISGSA-N
MW366.39 g/mol
LogP2.89
Rot. Bonds5

About 2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[4-(difluoromethylsulfanyl)phenyl]acetamide

2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[4-(difluoromethylsulfanyl)phenyl]acetamide (PubChem CID 8701244) has the molecular formula C17H16F2N2O3S and a molecular weight of 366.39 g/mol. Its IUPAC name is 2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[4-(difluoromethylsulfanyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[4-(difluoromethylsulfanyl)phenyl]acetamide
PubChem CID8701244
Molecular FormulaC17H16F2N2O3S
Molecular Weight366.39 g/mol
Exact Mass366.08
IUPAC Name2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[4-(difluoromethylsulfanyl)phenyl]acetamide
SMILESO=C(CN1C(=O)[C@H]2CC=CC[C@H]2C1=O)Nc1ccc(SC(F)F)cc1
InChIInChI=1S/C17H16F2N2O3S/c18-17(19)25-11-7-5-10(6-8-11)20-14(22)9-21-15(23)12-3-1-2-4-13(12)16(21)24/h1-2,5-8,12-13,17H,3-4,9H2,(H,20,22)/t12-,13+
InChIKeyMWGBXVPSEWQKFI-BETUJISGSA-N
XLogP2.89
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.39
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(4-phenylphenyl)acetamide
CID 7831659
N-[4-(difluoromethylsulfanyl)phenyl]-2-(1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl)acetamide
CID 24534092
2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(4-methoxyphenyl)acetamide
CID 7733779
2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(4-phenyldiazenylphenyl)acetamide
CID 7952694
2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[3-chloro-4-(difluoromethoxy)phenyl]acetamide
CID 8696467
2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(3,5-dichlorophenyl)acetamide
CID 7952336
2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[4-(1-adamantyl)phenyl]acetamide
CID 7984900
2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(3-chlorophenyl)acetamide
CID 7733866
2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 8701924
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetamide
CID 18165431
2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2-methylsulfanylphenyl)acetamide
CID 98304120
N-[4-(difluoromethylsulfanyl)phenyl]-2-(1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)acetamide
CID 18087478

Frequently Asked Questions

What is the IUPAC name of 2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[4-(difluoromethylsulfanyl)phenyl]acetamide?
The IUPAC name of 2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[4-(difluoromethylsulfanyl)phenyl]acetamide (CID 8701244) is 2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[4-(difluoromethylsulfanyl)phenyl]acetamide.
What is the SMILES notation for 2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[4-(difluoromethylsulfanyl)phenyl]acetamide?
The canonical SMILES for 2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[4-(difluoromethylsulfanyl)phenyl]acetamide is O=C(CN1C(=O)[C@H]2CC=CC[C@H]2C1=O)Nc1ccc(SC(F)F)cc1.
What is the InChIKey of 2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[4-(difluoromethylsulfanyl)phenyl]acetamide?
The InChIKey is MWGBXVPSEWQKFI-BETUJISGSA-N. The full InChI is InChI=1S/C17H16F2N2O3S/c18-17(19)25-11-7-5-10(6-8-11)20-14(22)9-21-15(23)12-3-1-2-4-13(12)16(21)24/h1-2,5-8,12-13,17H,3-4,9H2,(H,20,22)/t12-,13+.
What are the key properties of 2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[4-(difluoromethylsulfanyl)phenyl]acetamide?
2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[4-(difluoromethylsulfanyl)phenyl]acetamide has a molecular weight of 366.39 g/mol, XLogP of 2.89, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[4-(difluoromethylsulfanyl)phenyl]acetamide is sourced from PubChem (CID 8701244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).