(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

C27H25NO4S — CID 162675469

IUPAC(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
SMILESC=C1C(=O)N(S(=O)(=O)c2ccc(C)cc2)[C@@H]2C3=C(c4ccccc4)C(=O)CC3=C(C)CC[C@@H]12
InChIInChI=1S/C27H25NO4S/c1-16-9-12-20(13-10-16)33(31,32)28-26-21(18(3)27(28)30)14-11-17(2)22-15-23(29)24(25(22)26)19-7-5-4-6-8-19/h4-10,12-13,21,26H,3,11,14-15H2,1-2H3/t21-,26-/m0/s1
InChIKeyTXYJPRPGQADIAC-LVXARBLLSA-N
MW459.57 g/mol
LogP4.60
Rot. Bonds3

About (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

(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 (PubChem CID 162675469) has the molecular formula C27H25NO4S and a molecular weight of 459.57 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID162675469
Molecular FormulaC27H25NO4S
Molecular Weight459.57 g/mol
Exact Mass459.15
IUPAC Name(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
SMILESC=C1C(=O)N(S(=O)(=O)c2ccc(C)cc2)[C@@H]2C3=C(c4ccccc4)C(=O)CC3=C(C)CC[C@@H]12
InChIInChI=1S/C27H25NO4S/c1-16-9-12-20(13-10-16)33(31,32)28-26-21(18(3)27(28)30)14-11-17(2)22-15-23(29)24(25(22)26)19-7-5-4-6-8-19/h4-10,12-13,21,26H,3,11,14-15H2,1-2H3/t21-,26-/m0/s1
InChIKeyTXYJPRPGQADIAC-LVXARBLLSA-N
XLogP4.60
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.57
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (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 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,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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=C1C(=O)N(S(=O)(=O)c2ccc(C)cc2)[C@@H]2C3=C(c4ccccc4)C(=O)CC3=C(C)CC[C@@H]12.
What is the InChIKey of (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?
The InChIKey is TXYJPRPGQADIAC-LVXARBLLSA-N. The full InChI is InChI=1S/C27H25NO4S/c1-16-9-12-20(13-10-16)33(31,32)28-26-21(18(3)27(28)30)14-11-17(2)22-15-23(29)24(25(22)26)19-7-5-4-6-8-19/h4-10,12-13,21,26H,3,11,14-15H2,1-2H3/t21-,26-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 459.57 g/mol, XLogP of 4.60, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 162675469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).