(4S)-4-(4-methylphenyl)-5-(2-methylphenyl)sulfonyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine

C26H24N2O2S — CID 92880317

IUPAC(4S)-4-(4-methylphenyl)-5-(2-methylphenyl)sulfonyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine
SMILESCc1ccc([C@H]2c3cccn3-c3ccccc3CN2S(=O)(=O)c2ccccc2C)cc1
InChIInChI=1S/C26H24N2O2S/c1-19-13-15-21(16-14-19)26-24-11-7-17-27(24)23-10-5-4-9-22(23)18-28(26)31(29,30)25-12-6-3-8-20(25)2/h3-17,26H,18H2,1-2H3/t26-/m0/s1
InChIKeyKJUSXSLAYJGTDV-SANMLTNESA-N
MW428.56 g/mol
LogP5.39
Rot. Bonds3

About (4S)-4-(4-methylphenyl)-5-(2-methylphenyl)sulfonyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine

(4S)-4-(4-methylphenyl)-5-(2-methylphenyl)sulfonyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine (PubChem CID 92880317) has the molecular formula C26H24N2O2S and a molecular weight of 428.56 g/mol. Its IUPAC name is (4S)-4-(4-methylphenyl)-5-(2-methylphenyl)sulfonyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine.

Molecular Properties

Compound Name(4S)-4-(4-methylphenyl)-5-(2-methylphenyl)sulfonyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine
PubChem CID92880317
Molecular FormulaC26H24N2O2S
Molecular Weight428.56 g/mol
Exact Mass428.16
IUPAC Name(4S)-4-(4-methylphenyl)-5-(2-methylphenyl)sulfonyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine
SMILESCc1ccc([C@H]2c3cccn3-c3ccccc3CN2S(=O)(=O)c2ccccc2C)cc1
InChIInChI=1S/C26H24N2O2S/c1-19-13-15-21(16-14-19)26-24-11-7-17-27(24)23-10-5-4-9-22(23)18-28(26)31(29,30)25-12-6-3-8-20(25)2/h3-17,26H,18H2,1-2H3/t26-/m0/s1
InChIKeyKJUSXSLAYJGTDV-SANMLTNESA-N
XLogP5.39
TPSA42.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.56
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (4S)-4-(4-methylphenyl)-5-(2-methylphenyl)sulfonyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4S)-5-(benzenesulfonyl)-4-(4-methylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine
CID 92880313
(4S)-5-(5-chloro-2-methoxyphenyl)sulfonyl-4-(4-methylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine
CID 92880325
N-(3,4-dimethylphenyl)-4-(4-methylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 46337142
(4S)-4-(3-chlorophenyl)-5-(4-propan-2-ylphenyl)sulfonyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine
CID 92867392
(4R)-N-(4-methylphenyl)-4-phenyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92747777
N-(4-bromophenyl)-4-(4-methylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 46337161
(4R)-N-(4-fluorophenyl)-4-(4-methylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92748351
(4R)-N-(3-methylphenyl)-4-(4-methylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92724058
(4R)-N-(3-chloro-4-methylphenyl)-4-(4-methylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92748315
(4R)-N-(4-methylphenyl)-4-(4-propan-2-ylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92723920
(4R)-4-[4-(dimethylamino)phenyl]-N-[(4-methylphenyl)methyl]-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92748055
(4S)-N-(2-methoxy-5-methylphenyl)-4-(4-methylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92748360

Frequently Asked Questions

What is the IUPAC name of (4S)-4-(4-methylphenyl)-5-(2-methylphenyl)sulfonyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine?
The IUPAC name of (4S)-4-(4-methylphenyl)-5-(2-methylphenyl)sulfonyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine (CID 92880317) is (4S)-4-(4-methylphenyl)-5-(2-methylphenyl)sulfonyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine.
What is the SMILES notation for (4S)-4-(4-methylphenyl)-5-(2-methylphenyl)sulfonyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine?
The canonical SMILES for (4S)-4-(4-methylphenyl)-5-(2-methylphenyl)sulfonyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine is Cc1ccc([C@H]2c3cccn3-c3ccccc3CN2S(=O)(=O)c2ccccc2C)cc1.
What is the InChIKey of (4S)-4-(4-methylphenyl)-5-(2-methylphenyl)sulfonyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine?
The InChIKey is KJUSXSLAYJGTDV-SANMLTNESA-N. The full InChI is InChI=1S/C26H24N2O2S/c1-19-13-15-21(16-14-19)26-24-11-7-17-27(24)23-10-5-4-9-22(23)18-28(26)31(29,30)25-12-6-3-8-20(25)2/h3-17,26H,18H2,1-2H3/t26-/m0/s1.
What are the key properties of (4S)-4-(4-methylphenyl)-5-(2-methylphenyl)sulfonyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine?
(4S)-4-(4-methylphenyl)-5-(2-methylphenyl)sulfonyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine has a molecular weight of 428.56 g/mol, XLogP of 5.39, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(4-methylphenyl)-5-(2-methylphenyl)sulfonyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine is sourced from PubChem (CID 92880317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).