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

C24H24F3N3O2S — CID 66901749

IUPAC6-(4-tert-butylphenyl)sulfonyl-7-methyl-2-(trifluoromethyl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepine
SMILESCc1cccc2c1N(S(=O)(=O)c1ccc(C(C)(C)C)cc1)Cc1ccc(C(F)(F)F)nc1N2
InChIInChI=1S/C24H24F3N3O2S/c1-15-6-5-7-19-21(15)30(14-16-8-13-20(24(25,26)27)29-22(16)28-19)33(31,32)18-11-9-17(10-12-18)23(2,3)4/h5-13H,14H2,1-4H3,(H,28,29)
InChIKeyQAMJARGHRSHGEQ-UHFFFAOYSA-N
MW475.54 g/mol
LogP6.16
Rot. Bonds2

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

6-(4-tert-butylphenyl)sulfonyl-7-methyl-2-(trifluoromethyl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepine (PubChem CID 66901749) has the molecular formula C24H24F3N3O2S and a molecular weight of 475.54 g/mol. Its IUPAC name is 6-(4-tert-butylphenyl)sulfonyl-7-methyl-2-(trifluoromethyl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepine.

Molecular Properties

Compound Name6-(4-tert-butylphenyl)sulfonyl-7-methyl-2-(trifluoromethyl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepine
PubChem CID66901749
Molecular FormulaC24H24F3N3O2S
Molecular Weight475.54 g/mol
Exact Mass475.15
IUPAC Name6-(4-tert-butylphenyl)sulfonyl-7-methyl-2-(trifluoromethyl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepine
SMILESCc1cccc2c1N(S(=O)(=O)c1ccc(C(C)(C)C)cc1)Cc1ccc(C(F)(F)F)nc1N2
InChIInChI=1S/C24H24F3N3O2S/c1-15-6-5-7-19-21(15)30(14-16-8-13-20(24(25,26)27)29-22(16)28-19)33(31,32)18-11-9-17(10-12-18)23(2,3)4/h5-13H,14H2,1-4H3,(H,28,29)
InChIKeyQAMJARGHRSHGEQ-UHFFFAOYSA-N
XLogP6.16
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.54
LogP ≤ 56.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-(4-Tert-butylphenyl)sulfonyl-7,8-dimethyl-2-(trifluoromethyl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepine
CID 56840673
CID 59618681
CID 59618681
6-(4-Tert-butylphenyl)sulfonyl-7-(1-methylpyrazol-4-yl)-2-(trifluoromethyl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepine
CID 62707362
7,8-Dimethyl-6-(4-propan-2-ylphenyl)sulfonyl-2-(trifluoromethyl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepine
CID 25128865
CID 59618620
CID 59618620
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
7,8-Dimethyl-2-(trifluoromethyl)-6-[5-(trifluoromethyl)thiophen-3-yl]sulfonyl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepine
CID 59618658
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-7,8-dimethyl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepine
CID 59618709
6-(4-Tert-butylphenyl)sulfonyl-2-chloro-3-fluoro-7,8-dimethyl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepine
CID 59618710

Frequently Asked Questions

What is the IUPAC name of 6-(4-tert-butylphenyl)sulfonyl-7-methyl-2-(trifluoromethyl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepine?
The IUPAC name of 6-(4-tert-butylphenyl)sulfonyl-7-methyl-2-(trifluoromethyl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepine (CID 66901749) is 6-(4-tert-butylphenyl)sulfonyl-7-methyl-2-(trifluoromethyl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepine.
What is the SMILES notation for 6-(4-tert-butylphenyl)sulfonyl-7-methyl-2-(trifluoromethyl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepine?
The canonical SMILES for 6-(4-tert-butylphenyl)sulfonyl-7-methyl-2-(trifluoromethyl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepine is Cc1cccc2c1N(S(=O)(=O)c1ccc(C(C)(C)C)cc1)Cc1ccc(C(F)(F)F)nc1N2.
What is the InChIKey of 6-(4-tert-butylphenyl)sulfonyl-7-methyl-2-(trifluoromethyl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepine?
The InChIKey is QAMJARGHRSHGEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F3N3O2S/c1-15-6-5-7-19-21(15)30(14-16-8-13-20(24(25,26)27)29-22(16)28-19)33(31,32)18-11-9-17(10-12-18)23(2,3)4/h5-13H,14H2,1-4H3,(H,28,29).
What are the key properties of 6-(4-tert-butylphenyl)sulfonyl-7-methyl-2-(trifluoromethyl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepine?
6-(4-tert-butylphenyl)sulfonyl-7-methyl-2-(trifluoromethyl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepine has a molecular weight of 475.54 g/mol, XLogP of 6.16, 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-7-methyl-2-(trifluoromethyl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepine is sourced from PubChem (CID 66901749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).