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

C25H22N2O2S — CID 92880313

IUPAC(4S)-5-(benzenesulfonyl)-4-(4-methylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine
SMILESCc1ccc([C@H]2c3cccn3-c3ccccc3CN2S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C25H22N2O2S/c1-19-13-15-20(16-14-19)25-24-12-7-17-26(24)23-11-6-5-8-21(23)18-27(25)30(28,29)22-9-3-2-4-10-22/h2-17,25H,18H2,1H3/t25-/m0/s1
InChIKeyJLQNGGUGTKAPTJ-VWLOTQADSA-N
MW414.53 g/mol
LogP5.08
Rot. Bonds3

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

(4S)-5-(benzenesulfonyl)-4-(4-methylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine (PubChem CID 92880313) has the molecular formula C25H22N2O2S and a molecular weight of 414.53 g/mol. Its IUPAC name is (4S)-5-(benzenesulfonyl)-4-(4-methylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine.

Molecular Properties

Compound Name(4S)-5-(benzenesulfonyl)-4-(4-methylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine
PubChem CID92880313
Molecular FormulaC25H22N2O2S
Molecular Weight414.53 g/mol
Exact Mass414.14
IUPAC Name(4S)-5-(benzenesulfonyl)-4-(4-methylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine
SMILESCc1ccc([C@H]2c3cccn3-c3ccccc3CN2S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C25H22N2O2S/c1-19-13-15-20(16-14-19)25-24-12-7-17-26(24)23-11-6-5-8-21(23)18-27(25)30(28,29)22-9-3-2-4-10-22/h2-17,25H,18H2,1H3/t25-/m0/s1
InChIKeyJLQNGGUGTKAPTJ-VWLOTQADSA-N
XLogP5.08
TPSA42.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.53
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(4S)-4-(4-methylphenyl)-5-(2-methylphenyl)sulfonyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine
CID 92880317
(4S)-5-(5-chloro-2-methoxyphenyl)sulfonyl-4-(4-methylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine
CID 92880325
(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
1-(4-chlorophenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine
CID 18580481
(1R)-2-(4-bromophenyl)sulfonyl-1-(4-methylphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine
CID 42554107
(1S)-2-(4-bromophenyl)sulfonyl-1-(4-methylphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine
CID 42554106
N-(3,4-dimethylphenyl)-4-(4-methylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 46337142
(4R)-N-(4-methylphenyl)-4-(4-propan-2-ylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92723920
(4S)-N-(3,5-dimethylphenyl)-4-phenyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92747768

Frequently Asked Questions

What is the IUPAC name of (4S)-5-(benzenesulfonyl)-4-(4-methylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine?
The IUPAC name of (4S)-5-(benzenesulfonyl)-4-(4-methylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine (CID 92880313) is (4S)-5-(benzenesulfonyl)-4-(4-methylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine.
What is the SMILES notation for (4S)-5-(benzenesulfonyl)-4-(4-methylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine?
The canonical SMILES for (4S)-5-(benzenesulfonyl)-4-(4-methylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine is Cc1ccc([C@H]2c3cccn3-c3ccccc3CN2S(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of (4S)-5-(benzenesulfonyl)-4-(4-methylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine?
The InChIKey is JLQNGGUGTKAPTJ-VWLOTQADSA-N. The full InChI is InChI=1S/C25H22N2O2S/c1-19-13-15-20(16-14-19)25-24-12-7-17-26(24)23-11-6-5-8-21(23)18-27(25)30(28,29)22-9-3-2-4-10-22/h2-17,25H,18H2,1H3/t25-/m0/s1.
What are the key properties of (4S)-5-(benzenesulfonyl)-4-(4-methylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine?
(4S)-5-(benzenesulfonyl)-4-(4-methylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine has a molecular weight of 414.53 g/mol, XLogP of 5.08, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-5-(benzenesulfonyl)-4-(4-methylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine is sourced from PubChem (CID 92880313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).