(3aR,7aR)-2-[[4-methyl-3-(4-methylpiperidin-1-yl)sulfonylphenyl]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

C22H30N2O4S — CID 92867135

IUPAC(3aR,7aR)-2-[[4-methyl-3-(4-methylpiperidin-1-yl)sulfonylphenyl]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESCc1ccc(CN2C(=O)[C@@H]3CCCC[C@H]3C2=O)cc1S(=O)(=O)N1CCC(C)CC1
InChIInChI=1S/C22H30N2O4S/c1-15-9-11-23(12-10-15)29(27,28)20-13-17(8-7-16(20)2)14-24-21(25)18-5-3-4-6-19(18)22(24)26/h7-8,13,15,18-19H,3-6,9-12,14H2,1-2H3/t18-,19-/m1/s1
InChIKeyOSQHICGHKZADFS-RTBURBONSA-N
MW418.56 g/mol
LogP3.09
Rot. Bonds4

About (3aR,7aR)-2-[[4-methyl-3-(4-methylpiperidin-1-yl)sulfonylphenyl]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

(3aR,7aR)-2-[[4-methyl-3-(4-methylpiperidin-1-yl)sulfonylphenyl]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (PubChem CID 92867135) has the molecular formula C22H30N2O4S and a molecular weight of 418.56 g/mol. Its IUPAC name is (3aR,7aR)-2-[[4-methyl-3-(4-methylpiperidin-1-yl)sulfonylphenyl]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.

Molecular Properties

Compound Name(3aR,7aR)-2-[[4-methyl-3-(4-methylpiperidin-1-yl)sulfonylphenyl]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
PubChem CID92867135
Molecular FormulaC22H30N2O4S
Molecular Weight418.56 g/mol
Exact Mass418.19
IUPAC Name(3aR,7aR)-2-[[4-methyl-3-(4-methylpiperidin-1-yl)sulfonylphenyl]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESCc1ccc(CN2C(=O)[C@@H]3CCCC[C@H]3C2=O)cc1S(=O)(=O)N1CCC(C)CC1
InChIInChI=1S/C22H30N2O4S/c1-15-9-11-23(12-10-15)29(27,28)20-13-17(8-7-16(20)2)14-24-21(25)18-5-3-4-6-19(18)22(24)26/h7-8,13,15,18-19H,3-6,9-12,14H2,1-2H3/t18-,19-/m1/s1
InChIKeyOSQHICGHKZADFS-RTBURBONSA-N
XLogP3.09
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.56
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3aR,7aR)-2-[[4-methyl-3-(4-methylpiperidin-1-yl)sulfonylphenyl]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione with MolForge

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Related Compounds

(3aS,7aS)-2-[[4-methyl-3-(4-methylpiperidin-1-yl)sulfonylphenyl]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 98296120
(3aR,7aR)-2-[[4-methyl-3-(4-phenylpiperazin-1-yl)sulfonylphenyl]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 98226670
(3aS,7aS)-2-[[3-[4-(2-fluorophenyl)piperazin-1-yl]sulfonyl-4-methylphenyl]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 92888474
(3aS,7aS)-2-[[3-[4-(furan-2-carbonyl)piperazin-1-yl]sulfonyl-4-methylphenyl]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 92867170
N-(3-chloro-4-methylphenyl)-5-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)methyl]-2-methylbenzenesulfonamide
CID 46296265
5-[[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]methyl]-N-cyclopentyl-2-methylbenzenesulfonamide
CID 98226805
(3aR,7aR)-2-[[3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-4-methylphenyl]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 99768681
5-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)methyl]-2-methyl-N-propylbenzenesulfonamide
CID 50769217
5-[[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]methyl]-N-cyclohexyl-2-methylbenzenesulfonamide
CID 98296100
5-[[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]methyl]-N-[(2S)-butan-2-yl]-2-methylbenzenesulfonamide
CID 98226740
5-[[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]methyl]-N-[(2S)-butan-2-yl]-2-methylbenzenesulfonamide
CID 129424606
(3aS,7aS)-2-[[3-(azepan-1-ylsulfonyl)-4-methoxyphenyl]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 98226607

Frequently Asked Questions

What is the IUPAC name of (3aR,7aR)-2-[[4-methyl-3-(4-methylpiperidin-1-yl)sulfonylphenyl]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The IUPAC name of (3aR,7aR)-2-[[4-methyl-3-(4-methylpiperidin-1-yl)sulfonylphenyl]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (CID 92867135) is (3aR,7aR)-2-[[4-methyl-3-(4-methylpiperidin-1-yl)sulfonylphenyl]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.
What is the SMILES notation for (3aR,7aR)-2-[[4-methyl-3-(4-methylpiperidin-1-yl)sulfonylphenyl]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The canonical SMILES for (3aR,7aR)-2-[[4-methyl-3-(4-methylpiperidin-1-yl)sulfonylphenyl]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is Cc1ccc(CN2C(=O)[C@@H]3CCCC[C@H]3C2=O)cc1S(=O)(=O)N1CCC(C)CC1.
What is the InChIKey of (3aR,7aR)-2-[[4-methyl-3-(4-methylpiperidin-1-yl)sulfonylphenyl]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The InChIKey is OSQHICGHKZADFS-RTBURBONSA-N. The full InChI is InChI=1S/C22H30N2O4S/c1-15-9-11-23(12-10-15)29(27,28)20-13-17(8-7-16(20)2)14-24-21(25)18-5-3-4-6-19(18)22(24)26/h7-8,13,15,18-19H,3-6,9-12,14H2,1-2H3/t18-,19-/m1/s1.
What are the key properties of (3aR,7aR)-2-[[4-methyl-3-(4-methylpiperidin-1-yl)sulfonylphenyl]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
(3aR,7aR)-2-[[4-methyl-3-(4-methylpiperidin-1-yl)sulfonylphenyl]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione has a molecular weight of 418.56 g/mol, XLogP of 3.09, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aR)-2-[[4-methyl-3-(4-methylpiperidin-1-yl)sulfonylphenyl]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is sourced from PubChem (CID 92867135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).