N-[4-[4-[[2-(dimethylamino)ethyl-methylamino]methyl]phenyl]phenyl]quinoline-8-sulfonamide;2,2,2-trifluoroacetic acid

C29H31F3N4O4S — CID 44530126

IUPACN-[4-[4-[[2-(dimethylamino)ethyl-methylamino]methyl]phenyl]phenyl]quinoline-8-sulfonamide;2,2,2-trifluoroacetic acid
SMILESCN(C)CCN(C)Cc1ccc(-c2ccc(NS(=O)(=O)c3cccc4cccnc34)cc2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C27H30N4O2S.C2HF3O2/c1-30(2)18-19-31(3)20-21-9-11-22(12-10-21)23-13-15-25(16-14-23)29-34(32,33)26-8-4-6-24-7-5-17-28-27(24)26;3-2(4,5)1(6)7/h4-17,29H,18-20H2,1-3H3;(H,6,7)
InChIKeyYWOQCJKRQJDWNW-UHFFFAOYSA-N
MW588.65 g/mol
LogP5.33
Rot. Bonds9

About N-[4-[4-[[2-(dimethylamino)ethyl-methylamino]methyl]phenyl]phenyl]quinoline-8-sulfonamide;2,2,2-trifluoroacetic acid

N-[4-[4-[[2-(dimethylamino)ethyl-methylamino]methyl]phenyl]phenyl]quinoline-8-sulfonamide;2,2,2-trifluoroacetic acid (PubChem CID 44530126) has the molecular formula C29H31F3N4O4S and a molecular weight of 588.65 g/mol. Its IUPAC name is N-[4-[4-[[2-(dimethylamino)ethyl-methylamino]methyl]phenyl]phenyl]quinoline-8-sulfonamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[4-[4-[[2-(dimethylamino)ethyl-methylamino]methyl]phenyl]phenyl]quinoline-8-sulfonamide;2,2,2-trifluoroacetic acid
PubChem CID44530126
Molecular FormulaC29H31F3N4O4S
Molecular Weight588.65 g/mol
Exact Mass588.20
IUPAC NameN-[4-[4-[[2-(dimethylamino)ethyl-methylamino]methyl]phenyl]phenyl]quinoline-8-sulfonamide;2,2,2-trifluoroacetic acid
SMILESCN(C)CCN(C)Cc1ccc(-c2ccc(NS(=O)(=O)c3cccc4cccnc34)cc2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C27H30N4O2S.C2HF3O2/c1-30(2)18-19-31(3)20-21-9-11-22(12-10-21)23-13-15-25(16-14-23)29-34(32,33)26-8-4-6-24-7-5-17-28-27(24)26;3-2(4,5)1(6)7/h4-17,29H,18-20H2,1-3H3;(H,6,7)
InChIKeyYWOQCJKRQJDWNW-UHFFFAOYSA-N
XLogP5.33
TPSA102.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.65
LogP ≤ 55.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[[2-(dimethylamino)ethyl-methylamino]methyl]phenyl]phenyl]quinoline-8-sulfonamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[4-[4-[[2-(dimethylamino)ethyl-methylamino]methyl]phenyl]phenyl]quinoline-8-sulfonamide;2,2,2-trifluoroacetic acid (CID 44530126) is N-[4-[4-[[2-(dimethylamino)ethyl-methylamino]methyl]phenyl]phenyl]quinoline-8-sulfonamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[4-[4-[[2-(dimethylamino)ethyl-methylamino]methyl]phenyl]phenyl]quinoline-8-sulfonamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[4-[4-[[2-(dimethylamino)ethyl-methylamino]methyl]phenyl]phenyl]quinoline-8-sulfonamide;2,2,2-trifluoroacetic acid is CN(C)CCN(C)Cc1ccc(-c2ccc(NS(=O)(=O)c3cccc4cccnc34)cc2)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[4-[4-[[2-(dimethylamino)ethyl-methylamino]methyl]phenyl]phenyl]quinoline-8-sulfonamide;2,2,2-trifluoroacetic acid?
The InChIKey is YWOQCJKRQJDWNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O2S.C2HF3O2/c1-30(2)18-19-31(3)20-21-9-11-22(12-10-21)23-13-15-25(16-14-23)29-34(32,33)26-8-4-6-24-7-5-17-28-27(24)26;3-2(4,5)1(6)7/h4-17,29H,18-20H2,1-3H3;(H,6,7).
What are the key properties of N-[4-[4-[[2-(dimethylamino)ethyl-methylamino]methyl]phenyl]phenyl]quinoline-8-sulfonamide;2,2,2-trifluoroacetic acid?
N-[4-[4-[[2-(dimethylamino)ethyl-methylamino]methyl]phenyl]phenyl]quinoline-8-sulfonamide;2,2,2-trifluoroacetic acid has a molecular weight of 588.65 g/mol, XLogP of 5.33, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[[2-(dimethylamino)ethyl-methylamino]methyl]phenyl]phenyl]quinoline-8-sulfonamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44530126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).