2-[1-[4-(3-methylphenyl)phenyl]sulfonylazetidin-3-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione

C24H24N2O4S — CID 86265427

IUPAC2-[1-[4-(3-methylphenyl)phenyl]sulfonylazetidin-3-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCc1cccc(-c2ccc(S(=O)(=O)N3CC(N4C(=O)C5CC=CCC5C4=O)C3)cc2)c1
InChIInChI=1S/C24H24N2O4S/c1-16-5-4-6-18(13-16)17-9-11-20(12-10-17)31(29,30)25-14-19(15-25)26-23(27)21-7-2-3-8-22(21)24(26)28/h2-6,9-13,19,21-22H,7-8,14-15H2,1H3
InChIKeyLRGIXGMMWZWFPV-UHFFFAOYSA-N
MW436.53 g/mol
LogP2.99
Rot. Bonds4

About 2-[1-[4-(3-methylphenyl)phenyl]sulfonylazetidin-3-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione

2-[1-[4-(3-methylphenyl)phenyl]sulfonylazetidin-3-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 86265427) has the molecular formula C24H24N2O4S and a molecular weight of 436.53 g/mol. Its IUPAC name is 2-[1-[4-(3-methylphenyl)phenyl]sulfonylazetidin-3-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name2-[1-[4-(3-methylphenyl)phenyl]sulfonylazetidin-3-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID86265427
Molecular FormulaC24H24N2O4S
Molecular Weight436.53 g/mol
Exact Mass436.15
IUPAC Name2-[1-[4-(3-methylphenyl)phenyl]sulfonylazetidin-3-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCc1cccc(-c2ccc(S(=O)(=O)N3CC(N4C(=O)C5CC=CCC5C4=O)C3)cc2)c1
InChIInChI=1S/C24H24N2O4S/c1-16-5-4-6-18(13-16)17-9-11-20(12-10-17)31(29,30)25-14-19(15-25)26-23(27)21-7-2-3-8-22(21)24(26)28/h2-6,9-13,19,21-22H,7-8,14-15H2,1H3
InChIKeyLRGIXGMMWZWFPV-UHFFFAOYSA-N
XLogP2.99
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.53
LogP ≤ 52.99
H-Bond Donors ≤ 50
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

3-[1-[4-(3-methylphenyl)phenyl]sulfonylazetidin-3-yl]imidazolidine-2,4-dione
CID 121159658
(3aR,7aR)-2-[1-(4-bromophenyl)sulfonylazetidin-3-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 99990171
2-[1-[4-(3-methylphenyl)phenyl]sulfonylpyrrolidin-3-yl]triazole
CID 121178887
2-[1-(3-chloro-4-methoxyphenyl)sulfonylazetidin-3-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 86265422
2-(1-pyridin-3-ylsulfonylazetidin-3-yl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 86265415
3-methoxy-8-[4-(3-methylphenyl)phenyl]sulfonyl-8-azabicyclo[3.2.1]octane
CID 122255628
sodium 4-(3-methylphenyl)benzenesulfonate
CID 46741396
3-(3-methylphenyl)-5-[1-(4-methylphenyl)sulfonylazetidin-3-yl]-1,2,4-oxadiazole
CID 71451181
(1R,5S)-6-methyl-3-(4-phenylphenyl)sulfonyl-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 133133931
(3aR,7aS)-2-(1-pyrrolidin-1-ylsulfonylazetidin-3-yl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 99990204
3-[1-(3-phenylphenyl)sulfonylazetidin-3-yl]imidazolidine-2,4-dione
CID 121159666
1-cyclopropyl-6-methyl-4-[1-[4-[3-(trifluoromethyl)phenyl]phenyl]sulfonylazetidin-3-yl]oxypyridin-2-one
CID 121156181

Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-(3-methylphenyl)phenyl]sulfonylazetidin-3-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of 2-[1-[4-(3-methylphenyl)phenyl]sulfonylazetidin-3-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 86265427) is 2-[1-[4-(3-methylphenyl)phenyl]sulfonylazetidin-3-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for 2-[1-[4-(3-methylphenyl)phenyl]sulfonylazetidin-3-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for 2-[1-[4-(3-methylphenyl)phenyl]sulfonylazetidin-3-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione is Cc1cccc(-c2ccc(S(=O)(=O)N3CC(N4C(=O)C5CC=CCC5C4=O)C3)cc2)c1.
What is the InChIKey of 2-[1-[4-(3-methylphenyl)phenyl]sulfonylazetidin-3-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is LRGIXGMMWZWFPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N2O4S/c1-16-5-4-6-18(13-16)17-9-11-20(12-10-17)31(29,30)25-14-19(15-25)26-23(27)21-7-2-3-8-22(21)24(26)28/h2-6,9-13,19,21-22H,7-8,14-15H2,1H3.
What are the key properties of 2-[1-[4-(3-methylphenyl)phenyl]sulfonylazetidin-3-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
2-[1-[4-(3-methylphenyl)phenyl]sulfonylazetidin-3-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 436.53 g/mol, XLogP of 2.99, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-(3-methylphenyl)phenyl]sulfonylazetidin-3-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 86265427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).