7,8-dimethyl-6-(4-propan-2-ylphenyl)sulfonyl-2-(trifluoromethyl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepine

C24H24F3N3O2S — CID 25128865

IUPAC7,8-dimethyl-6-(4-propan-2-ylphenyl)sulfonyl-2-(trifluoromethyl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepine
SMILESCc1ccc2c(c1C)N(S(=O)(=O)c1ccc(C(C)C)cc1)Cc1ccc(C(F)(F)F)nc1N2
InChIInChI=1S/C24H24F3N3O2S/c1-14(2)17-6-9-19(10-7-17)33(31,32)30-13-18-8-12-21(24(25,26)27)29-23(18)28-20-11-5-15(3)16(4)22(20)30/h5-12,14H,13H2,1-4H3,(H,28,29)
InChIKeyMRIOGKRJKDBCOA-UHFFFAOYSA-N
MW475.54 g/mol
LogP6.29
Rot. Bonds3

About 7,8-dimethyl-6-(4-propan-2-ylphenyl)sulfonyl-2-(trifluoromethyl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepine

7,8-dimethyl-6-(4-propan-2-ylphenyl)sulfonyl-2-(trifluoromethyl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepine (PubChem CID 25128865) has the molecular formula C24H24F3N3O2S and a molecular weight of 475.54 g/mol. Its IUPAC name is 7,8-dimethyl-6-(4-propan-2-ylphenyl)sulfonyl-2-(trifluoromethyl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepine.

Molecular Properties

Compound Name7,8-dimethyl-6-(4-propan-2-ylphenyl)sulfonyl-2-(trifluoromethyl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepine
PubChem CID25128865
Molecular FormulaC24H24F3N3O2S
Molecular Weight475.54 g/mol
Exact Mass475.15
IUPAC Name7,8-dimethyl-6-(4-propan-2-ylphenyl)sulfonyl-2-(trifluoromethyl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepine
SMILESCc1ccc2c(c1C)N(S(=O)(=O)c1ccc(C(C)C)cc1)Cc1ccc(C(F)(F)F)nc1N2
InChIInChI=1S/C24H24F3N3O2S/c1-14(2)17-6-9-19(10-7-17)33(31,32)30-13-18-8-12-21(24(25,26)27)29-23(18)28-20-11-5-15(3)16(4)22(20)30/h5-12,14H,13H2,1-4H3,(H,28,29)
InChIKeyMRIOGKRJKDBCOA-UHFFFAOYSA-N
XLogP6.29
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.54
LogP ≤ 56.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7,8-dimethyl-6-(4-propan-2-ylphenyl)sulfonyl-2-(trifluoromethyl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepine?
The IUPAC name of 7,8-dimethyl-6-(4-propan-2-ylphenyl)sulfonyl-2-(trifluoromethyl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepine (CID 25128865) is 7,8-dimethyl-6-(4-propan-2-ylphenyl)sulfonyl-2-(trifluoromethyl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepine.
What is the SMILES notation for 7,8-dimethyl-6-(4-propan-2-ylphenyl)sulfonyl-2-(trifluoromethyl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepine?
The canonical SMILES for 7,8-dimethyl-6-(4-propan-2-ylphenyl)sulfonyl-2-(trifluoromethyl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepine is Cc1ccc2c(c1C)N(S(=O)(=O)c1ccc(C(C)C)cc1)Cc1ccc(C(F)(F)F)nc1N2.
What is the InChIKey of 7,8-dimethyl-6-(4-propan-2-ylphenyl)sulfonyl-2-(trifluoromethyl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepine?
The InChIKey is MRIOGKRJKDBCOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F3N3O2S/c1-14(2)17-6-9-19(10-7-17)33(31,32)30-13-18-8-12-21(24(25,26)27)29-23(18)28-20-11-5-15(3)16(4)22(20)30/h5-12,14H,13H2,1-4H3,(H,28,29).
What are the key properties of 7,8-dimethyl-6-(4-propan-2-ylphenyl)sulfonyl-2-(trifluoromethyl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepine?
7,8-dimethyl-6-(4-propan-2-ylphenyl)sulfonyl-2-(trifluoromethyl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepine has a molecular weight of 475.54 g/mol, XLogP of 6.29, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7,8-dimethyl-6-(4-propan-2-ylphenyl)sulfonyl-2-(trifluoromethyl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepine is sourced from PubChem (CID 25128865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).