12-bromo-5H-quinolino[8,7-c][1,2]benzothiazine 6,6-dioxide;2-[(6,6-dioxo-5H-quinolino[8,7-c][1,2]benzothiazin-12-yl)oxy]-N,N-dimethylethanamine;2-(2-methylphenyl)-1,3,5-tri(propan-2-yl)benzene

C56H58BrN5O5S2 — CID 158682955

IUPAC12-bromo-5H-quinolino[8,7-c][1,2]benzothiazine 6,6-dioxide;2-[(6,6-dioxo-5H-quinolino[8,7-c][1,2]benzothiazin-12-yl)oxy]-N,N-dimethylethanamine;2-(2-methylphenyl)-1,3,5-tri(propan-2-yl)benzene
SMILESCN(C)CCOc1cc2c(c3ncccc13)NS(=O)(=O)c1ccccc1-2.Cc1ccccc1-c1c(C(C)C)cc(C(C)C)cc1C(C)C.O=S1(=O)Nc2c(cc(Br)c3cccnc23)-c2ccccc21
InChIInChI=1S/C22H30.C19H19N3O3S.C15H9BrN2O2S/c1-14(2)18-12-20(15(3)4)22(21(13-18)16(5)6)19-11-9-8-10-17(19)7;1-22(2)10-11-25-16-12-15-13-6-3-4-8-17(13)26(23,24)21-19(15)18-14(16)7-5-9-20-18;16-12-8-11-9-4-1-2-6-13(9)21(19,20)18-15(11)14-10(12)5-3-7-17-14/h8-16H,1-7H3;3-9,12,21H,10-11H2,1-2H3;1-8,18H
InChIKeyIFJIDXWXGQXCFP-UHFFFAOYSA-N
MW1025.15 g/mol
LogP13.77
Rot. Bonds8

About 12-bromo-5H-quinolino[8,7-c][1,2]benzothiazine 6,6-dioxide;2-[(6,6-dioxo-5H-quinolino[8,7-c][1,2]benzothiazin-12-yl)oxy]-N,N-dimethylethanamine;2-(2-methylphenyl)-1,3,5-tri(propan-2-yl)benzene

12-bromo-5H-quinolino[8,7-c][1,2]benzothiazine 6,6-dioxide;2-[(6,6-dioxo-5H-quinolino[8,7-c][1,2]benzothiazin-12-yl)oxy]-N,N-dimethylethanamine;2-(2-methylphenyl)-1,3,5-tri(propan-2-yl)benzene (PubChem CID 158682955) has the molecular formula C56H58BrN5O5S2 and a molecular weight of 1025.15 g/mol. Its IUPAC name is 12-bromo-5H-quinolino[8,7-c][1,2]benzothiazine 6,6-dioxide;2-[(6,6-dioxo-5H-quinolino[8,7-c][1,2]benzothiazin-12-yl)oxy]-N,N-dimethylethanamine;2-(2-methylphenyl)-1,3,5-tri(propan-2-yl)benzene.

Molecular Properties

Compound Name12-bromo-5H-quinolino[8,7-c][1,2]benzothiazine 6,6-dioxide;2-[(6,6-dioxo-5H-quinolino[8,7-c][1,2]benzothiazin-12-yl)oxy]-N,N-dimethylethanamine;2-(2-methylphenyl)-1,3,5-tri(propan-2-yl)benzene
PubChem CID158682955
Molecular FormulaC56H58BrN5O5S2
Molecular Weight1025.15 g/mol
Exact Mass1023.31
IUPAC Name12-bromo-5H-quinolino[8,7-c][1,2]benzothiazine 6,6-dioxide;2-[(6,6-dioxo-5H-quinolino[8,7-c][1,2]benzothiazin-12-yl)oxy]-N,N-dimethylethanamine;2-(2-methylphenyl)-1,3,5-tri(propan-2-yl)benzene
SMILESCN(C)CCOc1cc2c(c3ncccc13)NS(=O)(=O)c1ccccc1-2.Cc1ccccc1-c1c(C(C)C)cc(C(C)C)cc1C(C)C.O=S1(=O)Nc2c(cc(Br)c3cccnc23)-c2ccccc21
InChIInChI=1S/C22H30.C19H19N3O3S.C15H9BrN2O2S/c1-14(2)18-12-20(15(3)4)22(21(13-18)16(5)6)19-11-9-8-10-17(19)7;1-22(2)10-11-25-16-12-15-13-6-3-4-8-17(13)26(23,24)21-19(15)18-14(16)7-5-9-20-18;16-12-8-11-9-4-1-2-6-13(9)21(19,20)18-15(11)14-10(12)5-3-7-17-14/h8-16H,1-7H3;3-9,12,21H,10-11H2,1-2H3;1-8,18H
InChIKeyIFJIDXWXGQXCFP-UHFFFAOYSA-N
XLogP13.77
TPSA130.59 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001025.15
LogP ≤ 513.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 12-bromo-5H-quinolino[8,7-c][1,2]benzothiazine 6,6-dioxide;2-[(6,6-dioxo-5H-quinolino[8,7-c][1,2]benzothiazin-12-yl)oxy]-N,N-dimethylethanamine;2-(2-methylphenyl)-1,3,5-tri(propan-2-yl)benzene with MolForge

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Related Compounds

2-[(6,6-dioxo-5H-quinolino[8,7-c][1,2]benzothiazin-12-yl)oxy]-N,N-dimethylethanamine
CID 68183284
1-methoxy-5H-quinolino[8,7-c][1,2]benzothiazine 6,6-dioxide;12-methoxy-9-(trifluoromethyl)-5H-quinolino[8,7-c][1,2]benzothiazine 6,6-dioxide;N-(5-morpholin-4-ylquinolin-8-yl)benzenesulfonamide
CID 158528441

Frequently Asked Questions

What is the IUPAC name of 12-bromo-5H-quinolino[8,7-c][1,2]benzothiazine 6,6-dioxide;2-[(6,6-dioxo-5H-quinolino[8,7-c][1,2]benzothiazin-12-yl)oxy]-N,N-dimethylethanamine;2-(2-methylphenyl)-1,3,5-tri(propan-2-yl)benzene?
The IUPAC name of 12-bromo-5H-quinolino[8,7-c][1,2]benzothiazine 6,6-dioxide;2-[(6,6-dioxo-5H-quinolino[8,7-c][1,2]benzothiazin-12-yl)oxy]-N,N-dimethylethanamine;2-(2-methylphenyl)-1,3,5-tri(propan-2-yl)benzene (CID 158682955) is 12-bromo-5H-quinolino[8,7-c][1,2]benzothiazine 6,6-dioxide;2-[(6,6-dioxo-5H-quinolino[8,7-c][1,2]benzothiazin-12-yl)oxy]-N,N-dimethylethanamine;2-(2-methylphenyl)-1,3,5-tri(propan-2-yl)benzene.
What is the SMILES notation for 12-bromo-5H-quinolino[8,7-c][1,2]benzothiazine 6,6-dioxide;2-[(6,6-dioxo-5H-quinolino[8,7-c][1,2]benzothiazin-12-yl)oxy]-N,N-dimethylethanamine;2-(2-methylphenyl)-1,3,5-tri(propan-2-yl)benzene?
The canonical SMILES for 12-bromo-5H-quinolino[8,7-c][1,2]benzothiazine 6,6-dioxide;2-[(6,6-dioxo-5H-quinolino[8,7-c][1,2]benzothiazin-12-yl)oxy]-N,N-dimethylethanamine;2-(2-methylphenyl)-1,3,5-tri(propan-2-yl)benzene is CN(C)CCOc1cc2c(c3ncccc13)NS(=O)(=O)c1ccccc1-2.Cc1ccccc1-c1c(C(C)C)cc(C(C)C)cc1C(C)C.O=S1(=O)Nc2c(cc(Br)c3cccnc23)-c2ccccc21.
What is the InChIKey of 12-bromo-5H-quinolino[8,7-c][1,2]benzothiazine 6,6-dioxide;2-[(6,6-dioxo-5H-quinolino[8,7-c][1,2]benzothiazin-12-yl)oxy]-N,N-dimethylethanamine;2-(2-methylphenyl)-1,3,5-tri(propan-2-yl)benzene?
The InChIKey is IFJIDXWXGQXCFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30.C19H19N3O3S.C15H9BrN2O2S/c1-14(2)18-12-20(15(3)4)22(21(13-18)16(5)6)19-11-9-8-10-17(19)7;1-22(2)10-11-25-16-12-15-13-6-3-4-8-17(13)26(23,24)21-19(15)18-14(16)7-5-9-20-18;16-12-8-11-9-4-1-2-6-13(9)21(19,20)18-15(11)14-10(12)5-3-7-17-14/h8-16H,1-7H3;3-9,12,21H,10-11H2,1-2H3;1-8,18H.
What are the key properties of 12-bromo-5H-quinolino[8,7-c][1,2]benzothiazine 6,6-dioxide;2-[(6,6-dioxo-5H-quinolino[8,7-c][1,2]benzothiazin-12-yl)oxy]-N,N-dimethylethanamine;2-(2-methylphenyl)-1,3,5-tri(propan-2-yl)benzene?
12-bromo-5H-quinolino[8,7-c][1,2]benzothiazine 6,6-dioxide;2-[(6,6-dioxo-5H-quinolino[8,7-c][1,2]benzothiazin-12-yl)oxy]-N,N-dimethylethanamine;2-(2-methylphenyl)-1,3,5-tri(propan-2-yl)benzene has a molecular weight of 1025.15 g/mol, XLogP of 13.77, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 12-bromo-5H-quinolino[8,7-c][1,2]benzothiazine 6,6-dioxide;2-[(6,6-dioxo-5H-quinolino[8,7-c][1,2]benzothiazin-12-yl)oxy]-N,N-dimethylethanamine;2-(2-methylphenyl)-1,3,5-tri(propan-2-yl)benzene is sourced from PubChem (CID 158682955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).