(3aS,7R,7aS)-7-benzoyl-2-(4-methylphenyl)sulfonyl-3a,4,5,6,7,7a-hexahydro-3H-isoindol-1-one

C22H23NO4S — CID 139094889

IUPAC(3aS,7R,7aS)-7-benzoyl-2-(4-methylphenyl)sulfonyl-3a,4,5,6,7,7a-hexahydro-3H-isoindol-1-one
SMILESCc1ccc(S(=O)(=O)N2C[C@H]3CCC[C@@H](C(=O)c4ccccc4)[C@H]3C2=O)cc1
InChIInChI=1S/C22H23NO4S/c1-15-10-12-18(13-11-15)28(26,27)23-14-17-8-5-9-19(20(17)22(23)25)21(24)16-6-3-2-4-7-16/h2-4,6-7,10-13,17,19-20H,5,8-9,14H2,1H3/t17-,19-,20+/m1/s1
InChIKeyAGSDJRWZVNQGQM-RLLQIKCJSA-N
MW397.50 g/mol
LogP3.44
Rot. Bonds4

About (3aS,7R,7aS)-7-benzoyl-2-(4-methylphenyl)sulfonyl-3a,4,5,6,7,7a-hexahydro-3H-isoindol-1-one

(3aS,7R,7aS)-7-benzoyl-2-(4-methylphenyl)sulfonyl-3a,4,5,6,7,7a-hexahydro-3H-isoindol-1-one (PubChem CID 139094889) has the molecular formula C22H23NO4S and a molecular weight of 397.50 g/mol. Its IUPAC name is (3aS,7R,7aS)-7-benzoyl-2-(4-methylphenyl)sulfonyl-3a,4,5,6,7,7a-hexahydro-3H-isoindol-1-one.

Molecular Properties

Compound Name(3aS,7R,7aS)-7-benzoyl-2-(4-methylphenyl)sulfonyl-3a,4,5,6,7,7a-hexahydro-3H-isoindol-1-one
PubChem CID139094889
Molecular FormulaC22H23NO4S
Molecular Weight397.50 g/mol
Exact Mass397.13
IUPAC Name(3aS,7R,7aS)-7-benzoyl-2-(4-methylphenyl)sulfonyl-3a,4,5,6,7,7a-hexahydro-3H-isoindol-1-one
SMILESCc1ccc(S(=O)(=O)N2C[C@H]3CCC[C@@H](C(=O)c4ccccc4)[C@H]3C2=O)cc1
InChIInChI=1S/C22H23NO4S/c1-15-10-12-18(13-11-15)28(26,27)23-14-17-8-5-9-19(20(17)22(23)25)21(24)16-6-3-2-4-7-16/h2-4,6-7,10-13,17,19-20H,5,8-9,14H2,1H3/t17-,19-,20+/m1/s1
InChIKeyAGSDJRWZVNQGQM-RLLQIKCJSA-N
XLogP3.44
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(5-Methyl-1,3-dioxoisoindol-2-yl)methyl]benzenesulfonamide
CID 71602412
4-[2-(1,3-Dihydro-1,3-dioxo-2H-isoindol-2-yl)ethyl]benzenesulfonamide
CID 17774014
5-[4-(4-Propan-2-ylphenyl)sulfonylpiperazine-1-carbonyl]-2-prop-2-enylisoindole-1,3-dione
CID 24978788
4-[(5-Tert-butyl-1,3-dioxoisoindol-2-yl)methyl]benzenesulfonamide
CID 71602471
4-[2-(5-Tert-butyl-1,3-dioxoisoindol-2-yl)ethyl]benzenesulfonamide
CID 137635300
4-[2-(5-Methyl-1,3-dioxoisoindol-2-yl)ethyl]benzenesulfonamide
CID 137644957
2-(3-benzoylphenyl)-N-[2-(4-sulfamoylphenyl)ethyl]propanamide
CID 145978605
2-[2-Oxo-2-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]ethyl]isoindole-1,3-dione
CID 4846830
2-(4-Phenylphenyl)sulfonylisoindole-1,3-dione
CID 164613520
4,9-Dibutyl-2-(4-methylphenyl)sulfonyl-1,3-dihydrobenzo[f]isoindole-5,8-dione
CID 162656330
2-(4-Methylphenyl)sulfonyl-1,3-dihydrobenzo[f]isoindole-5,8-dione
CID 162658519
(3aS,9bS)-6-methyl-3-methylidene-1-(4-methylphenyl)sulfonyl-9-phenyl-4,5,7,9b-tetrahydro-3aH-azuleno[4,5-b]pyrrole-2,8-dione
CID 162675469

Frequently Asked Questions

What is the IUPAC name of (3aS,7R,7aS)-7-benzoyl-2-(4-methylphenyl)sulfonyl-3a,4,5,6,7,7a-hexahydro-3H-isoindol-1-one?
The IUPAC name of (3aS,7R,7aS)-7-benzoyl-2-(4-methylphenyl)sulfonyl-3a,4,5,6,7,7a-hexahydro-3H-isoindol-1-one (CID 139094889) is (3aS,7R,7aS)-7-benzoyl-2-(4-methylphenyl)sulfonyl-3a,4,5,6,7,7a-hexahydro-3H-isoindol-1-one.
What is the SMILES notation for (3aS,7R,7aS)-7-benzoyl-2-(4-methylphenyl)sulfonyl-3a,4,5,6,7,7a-hexahydro-3H-isoindol-1-one?
The canonical SMILES for (3aS,7R,7aS)-7-benzoyl-2-(4-methylphenyl)sulfonyl-3a,4,5,6,7,7a-hexahydro-3H-isoindol-1-one is Cc1ccc(S(=O)(=O)N2C[C@H]3CCC[C@@H](C(=O)c4ccccc4)[C@H]3C2=O)cc1.
What is the InChIKey of (3aS,7R,7aS)-7-benzoyl-2-(4-methylphenyl)sulfonyl-3a,4,5,6,7,7a-hexahydro-3H-isoindol-1-one?
The InChIKey is AGSDJRWZVNQGQM-RLLQIKCJSA-N. The full InChI is InChI=1S/C22H23NO4S/c1-15-10-12-18(13-11-15)28(26,27)23-14-17-8-5-9-19(20(17)22(23)25)21(24)16-6-3-2-4-7-16/h2-4,6-7,10-13,17,19-20H,5,8-9,14H2,1H3/t17-,19-,20+/m1/s1.
What are the key properties of (3aS,7R,7aS)-7-benzoyl-2-(4-methylphenyl)sulfonyl-3a,4,5,6,7,7a-hexahydro-3H-isoindol-1-one?
(3aS,7R,7aS)-7-benzoyl-2-(4-methylphenyl)sulfonyl-3a,4,5,6,7,7a-hexahydro-3H-isoindol-1-one has a molecular weight of 397.50 g/mol, XLogP of 3.44, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7R,7aS)-7-benzoyl-2-(4-methylphenyl)sulfonyl-3a,4,5,6,7,7a-hexahydro-3H-isoindol-1-one is sourced from PubChem (CID 139094889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).