N-[4-[4-[[2-hydroxyethyl(methyl)amino]methyl]phenyl]phenyl]quinoline-8-sulfonamide;2,2,2-trifluoroacetic acid

C27H26F3N3O5S — CID 44530124

IUPACN-[4-[4-[[2-hydroxyethyl(methyl)amino]methyl]phenyl]phenyl]quinoline-8-sulfonamide;2,2,2-trifluoroacetic acid
SMILESCN(CCO)Cc1ccc(-c2ccc(NS(=O)(=O)c3cccc4cccnc34)cc2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C25H25N3O3S.C2HF3O2/c1-28(16-17-29)18-19-7-9-20(10-8-19)21-11-13-23(14-12-21)27-32(30,31)24-6-2-4-22-5-3-15-26-25(22)24;3-2(4,5)1(6)7/h2-15,27,29H,16-18H2,1H3;(H,6,7)
InChIKeyQFJSCYBXHCINBH-UHFFFAOYSA-N
MW561.58 g/mol
LogP4.76
Rot. Bonds8

About N-[4-[4-[[2-hydroxyethyl(methyl)amino]methyl]phenyl]phenyl]quinoline-8-sulfonamide;2,2,2-trifluoroacetic acid

N-[4-[4-[[2-hydroxyethyl(methyl)amino]methyl]phenyl]phenyl]quinoline-8-sulfonamide;2,2,2-trifluoroacetic acid (PubChem CID 44530124) has the molecular formula C27H26F3N3O5S and a molecular weight of 561.58 g/mol. Its IUPAC name is N-[4-[4-[[2-hydroxyethyl(methyl)amino]methyl]phenyl]phenyl]quinoline-8-sulfonamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[4-[4-[[2-hydroxyethyl(methyl)amino]methyl]phenyl]phenyl]quinoline-8-sulfonamide;2,2,2-trifluoroacetic acid
PubChem CID44530124
Molecular FormulaC27H26F3N3O5S
Molecular Weight561.58 g/mol
Exact Mass561.15
IUPAC NameN-[4-[4-[[2-hydroxyethyl(methyl)amino]methyl]phenyl]phenyl]quinoline-8-sulfonamide;2,2,2-trifluoroacetic acid
SMILESCN(CCO)Cc1ccc(-c2ccc(NS(=O)(=O)c3cccc4cccnc34)cc2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C25H25N3O3S.C2HF3O2/c1-28(16-17-29)18-19-7-9-20(10-8-19)21-11-13-23(14-12-21)27-32(30,31)24-6-2-4-22-5-3-15-26-25(22)24;3-2(4,5)1(6)7/h2-15,27,29H,16-18H2,1H3;(H,6,7)
InChIKeyQFJSCYBXHCINBH-UHFFFAOYSA-N
XLogP4.76
TPSA119.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.58
LogP ≤ 54.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[[2-hydroxyethyl(methyl)amino]methyl]phenyl]phenyl]quinoline-8-sulfonamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[4-[4-[[2-hydroxyethyl(methyl)amino]methyl]phenyl]phenyl]quinoline-8-sulfonamide;2,2,2-trifluoroacetic acid (CID 44530124) is N-[4-[4-[[2-hydroxyethyl(methyl)amino]methyl]phenyl]phenyl]quinoline-8-sulfonamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[4-[4-[[2-hydroxyethyl(methyl)amino]methyl]phenyl]phenyl]quinoline-8-sulfonamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[4-[4-[[2-hydroxyethyl(methyl)amino]methyl]phenyl]phenyl]quinoline-8-sulfonamide;2,2,2-trifluoroacetic acid is CN(CCO)Cc1ccc(-c2ccc(NS(=O)(=O)c3cccc4cccnc34)cc2)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[4-[4-[[2-hydroxyethyl(methyl)amino]methyl]phenyl]phenyl]quinoline-8-sulfonamide;2,2,2-trifluoroacetic acid?
The InChIKey is QFJSCYBXHCINBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O3S.C2HF3O2/c1-28(16-17-29)18-19-7-9-20(10-8-19)21-11-13-23(14-12-21)27-32(30,31)24-6-2-4-22-5-3-15-26-25(22)24;3-2(4,5)1(6)7/h2-15,27,29H,16-18H2,1H3;(H,6,7).
What are the key properties of N-[4-[4-[[2-hydroxyethyl(methyl)amino]methyl]phenyl]phenyl]quinoline-8-sulfonamide;2,2,2-trifluoroacetic acid?
N-[4-[4-[[2-hydroxyethyl(methyl)amino]methyl]phenyl]phenyl]quinoline-8-sulfonamide;2,2,2-trifluoroacetic acid has a molecular weight of 561.58 g/mol, XLogP of 4.76, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[[2-hydroxyethyl(methyl)amino]methyl]phenyl]phenyl]quinoline-8-sulfonamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44530124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).