(3aS,7aS)-2-[1-(5-chloro-2-methylphenyl)sulfonylazetidin-3-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione

C18H19ClN2O4S — CID 99990065

IUPAC(3aS,7aS)-2-[1-(5-chloro-2-methylphenyl)sulfonylazetidin-3-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCc1ccc(Cl)cc1S(=O)(=O)N1CC(N2C(=O)[C@H]3CC=CC[C@@H]3C2=O)C1
InChIInChI=1S/C18H19ClN2O4S/c1-11-6-7-12(19)8-16(11)26(24,25)20-9-13(10-20)21-17(22)14-4-2-3-5-15(14)18(21)23/h2-3,6-8,13-15H,4-5,9-10H2,1H3/t14-,15-/m0/s1
InChIKeySUUPTJOJALOFNJ-GJZGRUSLSA-N
MW394.88 g/mol
LogP1.97
Rot. Bonds3

About (3aS,7aS)-2-[1-(5-chloro-2-methylphenyl)sulfonylazetidin-3-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione

(3aS,7aS)-2-[1-(5-chloro-2-methylphenyl)sulfonylazetidin-3-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 99990065) has the molecular formula C18H19ClN2O4S and a molecular weight of 394.88 g/mol. Its IUPAC name is (3aS,7aS)-2-[1-(5-chloro-2-methylphenyl)sulfonylazetidin-3-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name(3aS,7aS)-2-[1-(5-chloro-2-methylphenyl)sulfonylazetidin-3-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID99990065
Molecular FormulaC18H19ClN2O4S
Molecular Weight394.88 g/mol
Exact Mass394.08
IUPAC Name(3aS,7aS)-2-[1-(5-chloro-2-methylphenyl)sulfonylazetidin-3-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCc1ccc(Cl)cc1S(=O)(=O)N1CC(N2C(=O)[C@H]3CC=CC[C@@H]3C2=O)C1
InChIInChI=1S/C18H19ClN2O4S/c1-11-6-7-12(19)8-16(11)26(24,25)20-9-13(10-20)21-17(22)14-4-2-3-5-15(14)18(21)23/h2-3,6-8,13-15H,4-5,9-10H2,1H3/t14-,15-/m0/s1
InChIKeySUUPTJOJALOFNJ-GJZGRUSLSA-N
XLogP1.97
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.88
LogP ≤ 51.97
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'}

Analyze (3aS,7aS)-2-[1-(5-chloro-2-methylphenyl)sulfonylazetidin-3-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3aS,7aS)-2-[1-(5-chloro-2-methylphenyl)sulfonylazetidin-3-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of (3aS,7aS)-2-[1-(5-chloro-2-methylphenyl)sulfonylazetidin-3-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 99990065) is (3aS,7aS)-2-[1-(5-chloro-2-methylphenyl)sulfonylazetidin-3-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for (3aS,7aS)-2-[1-(5-chloro-2-methylphenyl)sulfonylazetidin-3-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for (3aS,7aS)-2-[1-(5-chloro-2-methylphenyl)sulfonylazetidin-3-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione is Cc1ccc(Cl)cc1S(=O)(=O)N1CC(N2C(=O)[C@H]3CC=CC[C@@H]3C2=O)C1.
What is the InChIKey of (3aS,7aS)-2-[1-(5-chloro-2-methylphenyl)sulfonylazetidin-3-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is SUUPTJOJALOFNJ-GJZGRUSLSA-N. The full InChI is InChI=1S/C18H19ClN2O4S/c1-11-6-7-12(19)8-16(11)26(24,25)20-9-13(10-20)21-17(22)14-4-2-3-5-15(14)18(21)23/h2-3,6-8,13-15H,4-5,9-10H2,1H3/t14-,15-/m0/s1.
What are the key properties of (3aS,7aS)-2-[1-(5-chloro-2-methylphenyl)sulfonylazetidin-3-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
(3aS,7aS)-2-[1-(5-chloro-2-methylphenyl)sulfonylazetidin-3-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 394.88 g/mol, XLogP of 1.97, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aS)-2-[1-(5-chloro-2-methylphenyl)sulfonylazetidin-3-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 99990065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).