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

C28H25F3N4O2S — CID 59618747

IUPAC6-(4-tert-butylphenyl)sulfonyl-7-pyridin-3-yl-2-(trifluoromethyl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepine
SMILESCC(C)(C)c1ccc(S(=O)(=O)N2Cc3ccc(C(F)(F)F)nc3Nc3cccc(-c4cccnc4)c32)cc1
InChIInChI=1S/C28H25F3N4O2S/c1-27(2,3)20-10-12-21(13-11-20)38(36,37)35-17-19-9-14-24(28(29,30)31)34-26(19)33-23-8-4-7-22(25(23)35)18-6-5-15-32-16-18/h4-16H,17H2,1-3H3,(H,33,34)
InChIKeyKKNAGRBYEXJAHC-UHFFFAOYSA-N
MW538.60 g/mol
LogP6.91
Rot. Bonds3

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

6-(4-tert-butylphenyl)sulfonyl-7-pyridin-3-yl-2-(trifluoromethyl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepine (PubChem CID 59618747) has the molecular formula C28H25F3N4O2S and a molecular weight of 538.60 g/mol. Its IUPAC name is 6-(4-tert-butylphenyl)sulfonyl-7-pyridin-3-yl-2-(trifluoromethyl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepine.

Molecular Properties

Compound Name6-(4-tert-butylphenyl)sulfonyl-7-pyridin-3-yl-2-(trifluoromethyl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepine
PubChem CID59618747
Molecular FormulaC28H25F3N4O2S
Molecular Weight538.60 g/mol
Exact Mass538.17
IUPAC Name6-(4-tert-butylphenyl)sulfonyl-7-pyridin-3-yl-2-(trifluoromethyl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepine
SMILESCC(C)(C)c1ccc(S(=O)(=O)N2Cc3ccc(C(F)(F)F)nc3Nc3cccc(-c4cccnc4)c32)cc1
InChIInChI=1S/C28H25F3N4O2S/c1-27(2,3)20-10-12-21(13-11-20)38(36,37)35-17-19-9-14-24(28(29,30)31)34-26(19)33-23-8-4-7-22(25(23)35)18-6-5-15-32-16-18/h4-16H,17H2,1-3H3,(H,33,34)
InChIKeyKKNAGRBYEXJAHC-UHFFFAOYSA-N
XLogP6.91
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.60
LogP ≤ 56.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(tert-butyl)-4-[5-(pyridin-2-ylamino)quinolin-3-yl]benzenesulfonamide
CID 16750106
Arylsulfonylpiperazine, 10
CID 23648664
Arylsulfonylpiperazine, 38
CID 23648694
Arylsulfonylpiperazine, 17
CID 44237022
Arylsulfonylpiperazine, 39
CID 44237031
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-methyl-2-(trifluoromethyl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepine
CID 66901749
Arylsulfonylpiperazine, 40
CID 44237032
Arylsulfonylpiperazine, 41
CID 44237033
Arylsulfonylpiperazine, 42
CID 44237034
Arylsulfonylpiperazine, 43
CID 44237035

Frequently Asked Questions

What is the IUPAC name of 6-(4-tert-butylphenyl)sulfonyl-7-pyridin-3-yl-2-(trifluoromethyl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepine?
The IUPAC name of 6-(4-tert-butylphenyl)sulfonyl-7-pyridin-3-yl-2-(trifluoromethyl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepine (CID 59618747) is 6-(4-tert-butylphenyl)sulfonyl-7-pyridin-3-yl-2-(trifluoromethyl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepine.
What is the SMILES notation for 6-(4-tert-butylphenyl)sulfonyl-7-pyridin-3-yl-2-(trifluoromethyl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepine?
The canonical SMILES for 6-(4-tert-butylphenyl)sulfonyl-7-pyridin-3-yl-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(-c4cccnc4)c32)cc1.
What is the InChIKey of 6-(4-tert-butylphenyl)sulfonyl-7-pyridin-3-yl-2-(trifluoromethyl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepine?
The InChIKey is KKNAGRBYEXJAHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F3N4O2S/c1-27(2,3)20-10-12-21(13-11-20)38(36,37)35-17-19-9-14-24(28(29,30)31)34-26(19)33-23-8-4-7-22(25(23)35)18-6-5-15-32-16-18/h4-16H,17H2,1-3H3,(H,33,34).
What are the key properties of 6-(4-tert-butylphenyl)sulfonyl-7-pyridin-3-yl-2-(trifluoromethyl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepine?
6-(4-tert-butylphenyl)sulfonyl-7-pyridin-3-yl-2-(trifluoromethyl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepine has a molecular weight of 538.60 g/mol, XLogP of 6.91, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-tert-butylphenyl)sulfonyl-7-pyridin-3-yl-2-(trifluoromethyl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepine is sourced from PubChem (CID 59618747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).