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

C26H31N3O4S — CID 98226670

IUPAC(3aR,7aR)-2-[[4-methyl-3-(4-phenylpiperazin-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)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C26H31N3O4S/c1-19-11-12-20(18-29-25(30)22-9-5-6-10-23(22)26(29)31)17-24(19)34(32,33)28-15-13-27(14-16-28)21-7-3-2-4-8-21/h2-4,7-8,11-12,17,22-23H,5-6,9-10,13-16,18H2,1H3/t22-,23-/m1/s1
InChIKeyNFDXQXAOXFKHIB-DHIUTWEWSA-N
MW481.62 g/mol
LogP3.18
Rot. Bonds5

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

(3aR,7aR)-2-[[4-methyl-3-(4-phenylpiperazin-1-yl)sulfonylphenyl]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (PubChem CID 98226670) has the molecular formula C26H31N3O4S and a molecular weight of 481.62 g/mol. Its IUPAC name is (3aR,7aR)-2-[[4-methyl-3-(4-phenylpiperazin-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-phenylpiperazin-1-yl)sulfonylphenyl]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
PubChem CID98226670
Molecular FormulaC26H31N3O4S
Molecular Weight481.62 g/mol
Exact Mass481.20
IUPAC Name(3aR,7aR)-2-[[4-methyl-3-(4-phenylpiperazin-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)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C26H31N3O4S/c1-19-11-12-20(18-29-25(30)22-9-5-6-10-23(22)26(29)31)17-24(19)34(32,33)28-15-13-27(14-16-28)21-7-3-2-4-8-21/h2-4,7-8,11-12,17,22-23H,5-6,9-10,13-16,18H2,1H3/t22-,23-/m1/s1
InChIKeyNFDXQXAOXFKHIB-DHIUTWEWSA-N
XLogP3.18
TPSA78.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.62
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3aR,7aR)-2-[[4-methyl-3-(4-phenylpiperazin-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-[[3-[4-(2-fluorophenyl)piperazin-1-yl]sulfonyl-4-methylphenyl]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 92888474
(3aR,7aR)-2-[[4-methyl-3-(4-methylpiperidin-1-yl)sulfonylphenyl]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 92867135
(3aS,7aS)-2-[[4-methyl-3-(4-methylpiperidin-1-yl)sulfonylphenyl]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 98296120
(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
(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-[[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]methyl]-N-(2-chlorophenyl)-2-methylbenzenesulfonamide
CID 92867176
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
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

Frequently Asked Questions

What is the IUPAC name of (3aR,7aR)-2-[[4-methyl-3-(4-phenylpiperazin-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-phenylpiperazin-1-yl)sulfonylphenyl]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (CID 98226670) is (3aR,7aR)-2-[[4-methyl-3-(4-phenylpiperazin-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-phenylpiperazin-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-phenylpiperazin-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)N1CCN(c2ccccc2)CC1.
What is the InChIKey of (3aR,7aR)-2-[[4-methyl-3-(4-phenylpiperazin-1-yl)sulfonylphenyl]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The InChIKey is NFDXQXAOXFKHIB-DHIUTWEWSA-N. The full InChI is InChI=1S/C26H31N3O4S/c1-19-11-12-20(18-29-25(30)22-9-5-6-10-23(22)26(29)31)17-24(19)34(32,33)28-15-13-27(14-16-28)21-7-3-2-4-8-21/h2-4,7-8,11-12,17,22-23H,5-6,9-10,13-16,18H2,1H3/t22-,23-/m1/s1.
What are the key properties of (3aR,7aR)-2-[[4-methyl-3-(4-phenylpiperazin-1-yl)sulfonylphenyl]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
(3aR,7aR)-2-[[4-methyl-3-(4-phenylpiperazin-1-yl)sulfonylphenyl]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione has a molecular weight of 481.62 g/mol, XLogP of 3.18, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aR)-2-[[4-methyl-3-(4-phenylpiperazin-1-yl)sulfonylphenyl]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is sourced from PubChem (CID 98226670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).