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

C23H21ClF3N3O2S — CID 66901760

IUPAC6-(4-tert-butylphenyl)sulfonyl-7-chloro-2-(trifluoromethyl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepine
SMILESCC(C)(C)c1ccc(S(=O)(=O)N2Cc3ccc(C(F)(F)F)nc3Nc3cccc(Cl)c32)cc1
InChIInChI=1S/C23H21ClF3N3O2S/c1-22(2,3)15-8-10-16(11-9-15)33(31,32)30-13-14-7-12-19(23(25,26)27)29-21(14)28-18-6-4-5-17(24)20(18)30/h4-12H,13H2,1-3H3,(H,28,29)
InChIKeyCBQIYLKRMLUSFL-UHFFFAOYSA-N
MW495.95 g/mol
LogP6.50
Rot. Bonds2

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

6-(4-tert-butylphenyl)sulfonyl-7-chloro-2-(trifluoromethyl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepine (PubChem CID 66901760) has the molecular formula C23H21ClF3N3O2S and a molecular weight of 495.95 g/mol. Its IUPAC name is 6-(4-tert-butylphenyl)sulfonyl-7-chloro-2-(trifluoromethyl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepine.

Molecular Properties

Compound Name6-(4-tert-butylphenyl)sulfonyl-7-chloro-2-(trifluoromethyl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepine
PubChem CID66901760
Molecular FormulaC23H21ClF3N3O2S
Molecular Weight495.95 g/mol
Exact Mass495.10
IUPAC Name6-(4-tert-butylphenyl)sulfonyl-7-chloro-2-(trifluoromethyl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepine
SMILESCC(C)(C)c1ccc(S(=O)(=O)N2Cc3ccc(C(F)(F)F)nc3Nc3cccc(Cl)c32)cc1
InChIInChI=1S/C23H21ClF3N3O2S/c1-22(2,3)15-8-10-16(11-9-15)33(31,32)30-13-14-7-12-19(23(25,26)27)29-21(14)28-18-6-4-5-17(24)20(18)30/h4-12H,13H2,1-3H3,(H,28,29)
InChIKeyCBQIYLKRMLUSFL-UHFFFAOYSA-N
XLogP6.50
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.95
LogP ≤ 56.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-(4-tert-butylphenyl)sulfonyl-7-chloro-2-(trifluoromethyl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepine?
The IUPAC name of 6-(4-tert-butylphenyl)sulfonyl-7-chloro-2-(trifluoromethyl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepine (CID 66901760) is 6-(4-tert-butylphenyl)sulfonyl-7-chloro-2-(trifluoromethyl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepine.
What is the SMILES notation for 6-(4-tert-butylphenyl)sulfonyl-7-chloro-2-(trifluoromethyl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepine?
The canonical SMILES for 6-(4-tert-butylphenyl)sulfonyl-7-chloro-2-(trifluoromethyl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepine is CC(C)(C)c1ccc(S(=O)(=O)N2Cc3ccc(C(F)(F)F)nc3Nc3cccc(Cl)c32)cc1.
What is the InChIKey of 6-(4-tert-butylphenyl)sulfonyl-7-chloro-2-(trifluoromethyl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepine?
The InChIKey is CBQIYLKRMLUSFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClF3N3O2S/c1-22(2,3)15-8-10-16(11-9-15)33(31,32)30-13-14-7-12-19(23(25,26)27)29-21(14)28-18-6-4-5-17(24)20(18)30/h4-12H,13H2,1-3H3,(H,28,29).
What are the key properties of 6-(4-tert-butylphenyl)sulfonyl-7-chloro-2-(trifluoromethyl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepine?
6-(4-tert-butylphenyl)sulfonyl-7-chloro-2-(trifluoromethyl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepine has a molecular weight of 495.95 g/mol, XLogP of 6.50, 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-chloro-2-(trifluoromethyl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepine is sourced from PubChem (CID 66901760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).