6-(4-tert-butylphenyl)sulfonyl-2-chloro-7,8-dimethyl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepine

C24H26ClN3O2S — CID 59618709

IUPAC6-(4-tert-butylphenyl)sulfonyl-2-chloro-7,8-dimethyl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepine
SMILESCc1ccc2c(c1C)N(S(=O)(=O)c1ccc(C(C)(C)C)cc1)Cc1ccc(Cl)nc1N2
InChIInChI=1S/C24H26ClN3O2S/c1-15-6-12-20-22(16(15)2)28(14-17-7-13-21(25)27-23(17)26-20)31(29,30)19-10-8-18(9-11-19)24(3,4)5/h6-13H,14H2,1-5H3,(H,26,27)
InChIKeyHQVUXPDOETZBLX-UHFFFAOYSA-N
MW456.01 g/mol
LogP6.10
Rot. Bonds2

About 6-(4-tert-butylphenyl)sulfonyl-2-chloro-7,8-dimethyl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepine

6-(4-tert-butylphenyl)sulfonyl-2-chloro-7,8-dimethyl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepine (PubChem CID 59618709) has the molecular formula C24H26ClN3O2S and a molecular weight of 456.01 g/mol. Its IUPAC name is 6-(4-tert-butylphenyl)sulfonyl-2-chloro-7,8-dimethyl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepine.

Molecular Properties

Compound Name6-(4-tert-butylphenyl)sulfonyl-2-chloro-7,8-dimethyl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepine
PubChem CID59618709
Molecular FormulaC24H26ClN3O2S
Molecular Weight456.01 g/mol
Exact Mass455.14
IUPAC Name6-(4-tert-butylphenyl)sulfonyl-2-chloro-7,8-dimethyl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepine
SMILESCc1ccc2c(c1C)N(S(=O)(=O)c1ccc(C(C)(C)C)cc1)Cc1ccc(Cl)nc1N2
InChIInChI=1S/C24H26ClN3O2S/c1-15-6-12-20-22(16(15)2)28(14-17-7-13-21(25)27-23(17)26-20)31(29,30)19-10-8-18(9-11-19)24(3,4)5/h6-13H,14H2,1-5H3,(H,26,27)
InChIKeyHQVUXPDOETZBLX-UHFFFAOYSA-N
XLogP6.10
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.01
LogP ≤ 56.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 6-(4-tert-butylphenyl)sulfonyl-2-chloro-7,8-dimethyl-5,11-dihydropyrido[3,2-c][1,5]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

6-(4-Tert-butylphenyl)sulfonyl-7,8-dimethyl-2-(trifluoromethyl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepine
CID 56840673
6-(4-Tert-butylphenyl)sulfonyl-7-methyl-2-(trifluoromethyl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepine
CID 66901749
7,8-Dimethyl-6-(4-propan-2-ylphenyl)sulfonyl-2-(trifluoromethyl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepine
CID 25128865
7,8-Dimethyl-2-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]sulfonyl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepine
CID 59618623
6-(4-Tert-butylphenyl)sulfonyl-2,7,8-trimethyl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepine
CID 59618635
6-(4-Tert-butylphenyl)sulfonyl-7,8-dimethyl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepine
CID 59618646
6-(4-Tert-butylphenyl)sulfonyl-7,8-dimethyl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepine-2-carbonitrile
CID 59618678
6-(4-Tert-butylphenyl)sulfonyl-2-chloro-3-fluoro-7,8-dimethyl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepine
CID 59618710
2-[4-[[7,8-Dimethyl-2-(trifluoromethyl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]sulfonyl]phenyl]-2-methylpropanenitrile
CID 59618730
6-(4-Tert-butylphenyl)sulfonyl-2-(trifluoromethyl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepine
CID 59618811
6-[(4-tert-butylphenyl)sulfonyl]-7-chloro-2-(trifluoromethyl)-6,11-dihydro-5H-pyrido[2,3-b][1,5]benzodiazepine
CID 66901760
6-(4-Tert-butylphenyl)sulfonyl-7-piperidin-4-yl-2-(trifluoromethyl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepine
CID 62707363

Frequently Asked Questions

What is the IUPAC name of 6-(4-tert-butylphenyl)sulfonyl-2-chloro-7,8-dimethyl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepine?
The IUPAC name of 6-(4-tert-butylphenyl)sulfonyl-2-chloro-7,8-dimethyl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepine (CID 59618709) is 6-(4-tert-butylphenyl)sulfonyl-2-chloro-7,8-dimethyl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepine.
What is the SMILES notation for 6-(4-tert-butylphenyl)sulfonyl-2-chloro-7,8-dimethyl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepine?
The canonical SMILES for 6-(4-tert-butylphenyl)sulfonyl-2-chloro-7,8-dimethyl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepine is Cc1ccc2c(c1C)N(S(=O)(=O)c1ccc(C(C)(C)C)cc1)Cc1ccc(Cl)nc1N2.
What is the InChIKey of 6-(4-tert-butylphenyl)sulfonyl-2-chloro-7,8-dimethyl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepine?
The InChIKey is HQVUXPDOETZBLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClN3O2S/c1-15-6-12-20-22(16(15)2)28(14-17-7-13-21(25)27-23(17)26-20)31(29,30)19-10-8-18(9-11-19)24(3,4)5/h6-13H,14H2,1-5H3,(H,26,27).
What are the key properties of 6-(4-tert-butylphenyl)sulfonyl-2-chloro-7,8-dimethyl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepine?
6-(4-tert-butylphenyl)sulfonyl-2-chloro-7,8-dimethyl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepine has a molecular weight of 456.01 g/mol, XLogP of 6.10, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-tert-butylphenyl)sulfonyl-2-chloro-7,8-dimethyl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepine is sourced from PubChem (CID 59618709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).