(3aZ,5Z,9aR)-9a-methyl-2-(4-methylphenyl)sulfonyl-4-phenyl-3,7,8,9-tetrahydro-1H-cycloocta[c]pyrrole

C24H27NO2S — CID 135006134

IUPAC(3aZ,5Z,9aR)-9a-methyl-2-(4-methylphenyl)sulfonyl-4-phenyl-3,7,8,9-tetrahydro-1H-cycloocta[c]pyrrole
SMILESCc1ccc(S(=O)(=O)N2C/C3=C(c4ccccc4)/C=C\CCC[C@@]3(C)C2)cc1
InChIInChI=1S/C24H27NO2S/c1-19-12-14-21(15-13-19)28(26,27)25-17-23-22(20-9-5-3-6-10-20)11-7-4-8-16-24(23,2)18-25/h3,5-7,9-15H,4,8,16-18H2,1-2H3/b11-7-,23-22+/t24-/m0/s1
InChIKeySGAHBNRDDBDVKB-BCYOKLFCSA-N
MW393.55 g/mol
LogP5.20
Rot. Bonds3

About (3aZ,5Z,9aR)-9a-methyl-2-(4-methylphenyl)sulfonyl-4-phenyl-3,7,8,9-tetrahydro-1H-cycloocta[c]pyrrole

(3aZ,5Z,9aR)-9a-methyl-2-(4-methylphenyl)sulfonyl-4-phenyl-3,7,8,9-tetrahydro-1H-cycloocta[c]pyrrole (PubChem CID 135006134) has the molecular formula C24H27NO2S and a molecular weight of 393.55 g/mol. Its IUPAC name is (3aZ,5Z,9aR)-9a-methyl-2-(4-methylphenyl)sulfonyl-4-phenyl-3,7,8,9-tetrahydro-1H-cycloocta[c]pyrrole.

Molecular Properties

Compound Name(3aZ,5Z,9aR)-9a-methyl-2-(4-methylphenyl)sulfonyl-4-phenyl-3,7,8,9-tetrahydro-1H-cycloocta[c]pyrrole
PubChem CID135006134
Molecular FormulaC24H27NO2S
Molecular Weight393.55 g/mol
Exact Mass393.18
IUPAC Name(3aZ,5Z,9aR)-9a-methyl-2-(4-methylphenyl)sulfonyl-4-phenyl-3,7,8,9-tetrahydro-1H-cycloocta[c]pyrrole
SMILESCc1ccc(S(=O)(=O)N2C/C3=C(c4ccccc4)/C=C\CCC[C@@]3(C)C2)cc1
InChIInChI=1S/C24H27NO2S/c1-19-12-14-21(15-13-19)28(26,27)25-17-23-22(20-9-5-3-6-10-20)11-7-4-8-16-24(23,2)18-25/h3,5-7,9-15H,4,8,16-18H2,1-2H3/b11-7-,23-22+/t24-/m0/s1
InChIKeySGAHBNRDDBDVKB-BCYOKLFCSA-N
XLogP5.20
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.55
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (3aZ,5Z,9aR)-9a-methyl-2-(4-methylphenyl)sulfonyl-4-phenyl-3,7,8,9-tetrahydro-1H-cycloocta[c]pyrrole 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 (3aZ,5Z,9aR)-9a-methyl-2-(4-methylphenyl)sulfonyl-4-phenyl-3,7,8,9-tetrahydro-1H-cycloocta[c]pyrrole?
The IUPAC name of (3aZ,5Z,9aR)-9a-methyl-2-(4-methylphenyl)sulfonyl-4-phenyl-3,7,8,9-tetrahydro-1H-cycloocta[c]pyrrole (CID 135006134) is (3aZ,5Z,9aR)-9a-methyl-2-(4-methylphenyl)sulfonyl-4-phenyl-3,7,8,9-tetrahydro-1H-cycloocta[c]pyrrole.
What is the SMILES notation for (3aZ,5Z,9aR)-9a-methyl-2-(4-methylphenyl)sulfonyl-4-phenyl-3,7,8,9-tetrahydro-1H-cycloocta[c]pyrrole?
The canonical SMILES for (3aZ,5Z,9aR)-9a-methyl-2-(4-methylphenyl)sulfonyl-4-phenyl-3,7,8,9-tetrahydro-1H-cycloocta[c]pyrrole is Cc1ccc(S(=O)(=O)N2C/C3=C(c4ccccc4)/C=C\CCC[C@@]3(C)C2)cc1.
What is the InChIKey of (3aZ,5Z,9aR)-9a-methyl-2-(4-methylphenyl)sulfonyl-4-phenyl-3,7,8,9-tetrahydro-1H-cycloocta[c]pyrrole?
The InChIKey is SGAHBNRDDBDVKB-BCYOKLFCSA-N. The full InChI is InChI=1S/C24H27NO2S/c1-19-12-14-21(15-13-19)28(26,27)25-17-23-22(20-9-5-3-6-10-20)11-7-4-8-16-24(23,2)18-25/h3,5-7,9-15H,4,8,16-18H2,1-2H3/b11-7-,23-22+/t24-/m0/s1.
What are the key properties of (3aZ,5Z,9aR)-9a-methyl-2-(4-methylphenyl)sulfonyl-4-phenyl-3,7,8,9-tetrahydro-1H-cycloocta[c]pyrrole?
(3aZ,5Z,9aR)-9a-methyl-2-(4-methylphenyl)sulfonyl-4-phenyl-3,7,8,9-tetrahydro-1H-cycloocta[c]pyrrole has a molecular weight of 393.55 g/mol, XLogP of 5.20, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aZ,5Z,9aR)-9a-methyl-2-(4-methylphenyl)sulfonyl-4-phenyl-3,7,8,9-tetrahydro-1H-cycloocta[c]pyrrole is sourced from PubChem (CID 135006134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).