2-[4-(benzenesulfonyl)phenyl]-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

C21H21NO4S — CID 2931442

IUPAC2-[4-(benzenesulfonyl)phenyl]-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESCC1CCC2C(=O)N(c3ccc(S(=O)(=O)c4ccccc4)cc3)C(=O)C2C1
InChIInChI=1S/C21H21NO4S/c1-14-7-12-18-19(13-14)21(24)22(20(18)23)15-8-10-17(11-9-15)27(25,26)16-5-3-2-4-6-16/h2-6,8-11,14,18-19H,7,12-13H2,1H3
InChIKeyWBBSDIDBPMPHMQ-UHFFFAOYSA-N
MW383.47 g/mol
LogP3.44
Rot. Bonds3

About 2-[4-(benzenesulfonyl)phenyl]-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

2-[4-(benzenesulfonyl)phenyl]-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (PubChem CID 2931442) has the molecular formula C21H21NO4S and a molecular weight of 383.47 g/mol. Its IUPAC name is 2-[4-(benzenesulfonyl)phenyl]-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.

Molecular Properties

Compound Name2-[4-(benzenesulfonyl)phenyl]-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
PubChem CID2931442
Molecular FormulaC21H21NO4S
Molecular Weight383.47 g/mol
Exact Mass383.12
IUPAC Name2-[4-(benzenesulfonyl)phenyl]-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESCC1CCC2C(=O)N(c3ccc(S(=O)(=O)c4ccccc4)cc3)C(=O)C2C1
InChIInChI=1S/C21H21NO4S/c1-14-7-12-18-19(13-14)21(24)22(20(18)23)15-8-10-17(11-9-15)27(25,26)16-5-3-2-4-6-16/h2-6,8-11,14,18-19H,7,12-13H2,1H3
InChIKeyWBBSDIDBPMPHMQ-UHFFFAOYSA-N
XLogP3.44
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.47
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(4-methylsulfonylphenyl)acetamide
CID 24818166
3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(4-methylsulfonylphenyl)propanamide
CID 16283684
2,2'-[Sulfonyldi(4,1-phenylene)]di(1H-isoindole-1,3(2H)-dione)
CID 316048
2-[4-(4-Aminophenyl)sulfonylphenyl]isoindoline-1,3-dione
CID 44593010
2-[4-[4-(1,3-Dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl]sulfonylphenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 137635192
2-[4-[4-(1,3-Dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl]sulfonylphenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 137657472
4-(4-Sulfanylphenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 72664377
4-[4-(Trifluoromethylsulfanyl)phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodecane-3,5-dione
CID 68546366
(1S,2S,6R,7R,8S,10R)-4-[4-(trifluoromethylsulfanyl)phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodecane-3,5-dione
CID 69608524
(1S,2S,6R,7R,8R,10S)-4-[4-(trifluoromethylsulfanyl)phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodecane-3,5-dione
CID 69608526
4-(1,3-dioxooctahydro-2H-isoindol-2-yl)benzenesulfonamide
CID 3133126
(7S,7aS,10aR,11bS)-2,2-bis(benzenesulfonyl)-7,9-diphenyl-3,5,6,7,7a,10a,11,11b-octahydro-1H-naphtho[1,2-f]isoindole-8,10-dione
CID 101451670

Frequently Asked Questions

What is the IUPAC name of 2-[4-(benzenesulfonyl)phenyl]-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The IUPAC name of 2-[4-(benzenesulfonyl)phenyl]-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (CID 2931442) is 2-[4-(benzenesulfonyl)phenyl]-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.
What is the SMILES notation for 2-[4-(benzenesulfonyl)phenyl]-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The canonical SMILES for 2-[4-(benzenesulfonyl)phenyl]-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is CC1CCC2C(=O)N(c3ccc(S(=O)(=O)c4ccccc4)cc3)C(=O)C2C1.
What is the InChIKey of 2-[4-(benzenesulfonyl)phenyl]-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The InChIKey is WBBSDIDBPMPHMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO4S/c1-14-7-12-18-19(13-14)21(24)22(20(18)23)15-8-10-17(11-9-15)27(25,26)16-5-3-2-4-6-16/h2-6,8-11,14,18-19H,7,12-13H2,1H3.
What are the key properties of 2-[4-(benzenesulfonyl)phenyl]-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
2-[4-(benzenesulfonyl)phenyl]-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione has a molecular weight of 383.47 g/mol, XLogP of 3.44, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(benzenesulfonyl)phenyl]-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is sourced from PubChem (CID 2931442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).