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

C26H23ClN2O3S — CID 92880325

IUPAC(4S)-5-(5-chloro-2-methoxyphenyl)sulfonyl-4-(4-methylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine
SMILESCOc1ccc(Cl)cc1S(=O)(=O)N1Cc2ccccc2-n2cccc2[C@@H]1c1ccc(C)cc1
InChIInChI=1S/C26H23ClN2O3S/c1-18-9-11-19(12-10-18)26-23-8-5-15-28(23)22-7-4-3-6-20(22)17-29(26)33(30,31)25-16-21(27)13-14-24(25)32-2/h3-16,26H,17H2,1-2H3/t26-/m0/s1
InChIKeyYLVXEMCKGQSIRQ-SANMLTNESA-N
MW479.00 g/mol
LogP5.74
Rot. Bonds4

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

(4S)-5-(5-chloro-2-methoxyphenyl)sulfonyl-4-(4-methylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine (PubChem CID 92880325) has the molecular formula C26H23ClN2O3S and a molecular weight of 479.00 g/mol. Its IUPAC name is (4S)-5-(5-chloro-2-methoxyphenyl)sulfonyl-4-(4-methylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine.

Molecular Properties

Compound Name(4S)-5-(5-chloro-2-methoxyphenyl)sulfonyl-4-(4-methylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine
PubChem CID92880325
Molecular FormulaC26H23ClN2O3S
Molecular Weight479.00 g/mol
Exact Mass478.11
IUPAC Name(4S)-5-(5-chloro-2-methoxyphenyl)sulfonyl-4-(4-methylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine
SMILESCOc1ccc(Cl)cc1S(=O)(=O)N1Cc2ccccc2-n2cccc2[C@@H]1c1ccc(C)cc1
InChIInChI=1S/C26H23ClN2O3S/c1-18-9-11-19(12-10-18)26-23-8-5-15-28(23)22-7-4-3-6-20(22)17-29(26)33(30,31)25-16-21(27)13-14-24(25)32-2/h3-16,26H,17H2,1-2H3/t26-/m0/s1
InChIKeyYLVXEMCKGQSIRQ-SANMLTNESA-N
XLogP5.74
TPSA51.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.00
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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-(benzenesulfonyl)-4-(4-methylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine
CID 92880313
(4S)-N-(2-methoxy-5-methylphenyl)-4-(4-methylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92748360
(4S)-4-(3-chlorophenyl)-5-(4-propan-2-ylphenyl)sulfonyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine
CID 92867392
(4R)-4-(4-chlorophenyl)-N-(3,4-dimethoxyphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92891544
(4S)-4-(4-chlorophenyl)-N-(3,4-dimethoxyphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92891543
N-(5-chloro-2-methoxyphenyl)-4-(3-methylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 46337236
(4S)-4-(3,4-dimethoxyphenyl)-N-[(4-methylphenyl)methyl]-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92748280
(4R)-N-(2-methoxy-5-methylphenyl)-4-(4-methoxyphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92748127
(4S)-N-(5-chloro-2-methoxyphenyl)-4-(3,5-difluorophenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92723999
(4S)-4-(4-chlorophenyl)-N-(3,5-dimethylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92747124
(4R)-4-(4-chlorophenyl)-N-(2,5-dimethylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92747123

Frequently Asked Questions

What is the IUPAC name of (4S)-5-(5-chloro-2-methoxyphenyl)sulfonyl-4-(4-methylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine?
The IUPAC name of (4S)-5-(5-chloro-2-methoxyphenyl)sulfonyl-4-(4-methylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine (CID 92880325) is (4S)-5-(5-chloro-2-methoxyphenyl)sulfonyl-4-(4-methylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine.
What is the SMILES notation for (4S)-5-(5-chloro-2-methoxyphenyl)sulfonyl-4-(4-methylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine?
The canonical SMILES for (4S)-5-(5-chloro-2-methoxyphenyl)sulfonyl-4-(4-methylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine is COc1ccc(Cl)cc1S(=O)(=O)N1Cc2ccccc2-n2cccc2[C@@H]1c1ccc(C)cc1.
What is the InChIKey of (4S)-5-(5-chloro-2-methoxyphenyl)sulfonyl-4-(4-methylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine?
The InChIKey is YLVXEMCKGQSIRQ-SANMLTNESA-N. The full InChI is InChI=1S/C26H23ClN2O3S/c1-18-9-11-19(12-10-18)26-23-8-5-15-28(23)22-7-4-3-6-20(22)17-29(26)33(30,31)25-16-21(27)13-14-24(25)32-2/h3-16,26H,17H2,1-2H3/t26-/m0/s1.
What are the key properties of (4S)-5-(5-chloro-2-methoxyphenyl)sulfonyl-4-(4-methylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine?
(4S)-5-(5-chloro-2-methoxyphenyl)sulfonyl-4-(4-methylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine has a molecular weight of 479.00 g/mol, XLogP of 5.74, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-5-(5-chloro-2-methoxyphenyl)sulfonyl-4-(4-methylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine is sourced from PubChem (CID 92880325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).