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

C30H33F3N4O4S — CID 44530292

IUPACN-[4-[4-[[2-(dimethylamino)ethyl-ethylamino]methyl]phenyl]phenyl]quinoline-8-sulfonamide;2,2,2-trifluoroacetic acid
SMILESCCN(CCN(C)C)Cc1ccc(-c2ccc(NS(=O)(=O)c3cccc4cccnc34)cc2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C28H32N4O2S.C2HF3O2/c1-4-32(20-19-31(2)3)21-22-10-12-23(13-11-22)24-14-16-26(17-15-24)30-35(33,34)27-9-5-7-25-8-6-18-29-28(25)27;3-2(4,5)1(6)7/h5-18,30H,4,19-21H2,1-3H3;(H,6,7)
InChIKeyIUBXFAQCMDCFRK-UHFFFAOYSA-N
MW602.68 g/mol
LogP5.72
Rot. Bonds10

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

N-[4-[4-[[2-(dimethylamino)ethyl-ethylamino]methyl]phenyl]phenyl]quinoline-8-sulfonamide;2,2,2-trifluoroacetic acid (PubChem CID 44530292) has the molecular formula C30H33F3N4O4S and a molecular weight of 602.68 g/mol. Its IUPAC name is N-[4-[4-[[2-(dimethylamino)ethyl-ethylamino]methyl]phenyl]phenyl]quinoline-8-sulfonamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[4-[4-[[2-(dimethylamino)ethyl-ethylamino]methyl]phenyl]phenyl]quinoline-8-sulfonamide;2,2,2-trifluoroacetic acid
PubChem CID44530292
Molecular FormulaC30H33F3N4O4S
Molecular Weight602.68 g/mol
Exact Mass602.22
IUPAC NameN-[4-[4-[[2-(dimethylamino)ethyl-ethylamino]methyl]phenyl]phenyl]quinoline-8-sulfonamide;2,2,2-trifluoroacetic acid
SMILESCCN(CCN(C)C)Cc1ccc(-c2ccc(NS(=O)(=O)c3cccc4cccnc34)cc2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C28H32N4O2S.C2HF3O2/c1-4-32(20-19-31(2)3)21-22-10-12-23(13-11-22)24-14-16-26(17-15-24)30-35(33,34)27-9-5-7-25-8-6-18-29-28(25)27;3-2(4,5)1(6)7/h5-18,30H,4,19-21H2,1-3H3;(H,6,7)
InChIKeyIUBXFAQCMDCFRK-UHFFFAOYSA-N
XLogP5.72
TPSA102.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.68
LogP ≤ 55.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[4-[4-[[2-(dimethylamino)ethyl-ethylamino]methyl]phenyl]phenyl]quinoline-8-sulfonamide;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

2-(diethylamino)ethyl 4-(quinolin-8-ylsulfonylamino)benzoate
CID 22204194
[4-(quinolin-8-ylsulfonylamino)phenyl] propanoate
CID 59635021
N-[4-(quinolin-8-ylsulfonylamino)phenyl]acetamide
CID 2443922
N-methyl-N-[4-(quinolin-8-ylsulfonylamino)phenyl]acetamide
CID 22775261
N-[2-[N-ethyl-2-(trifluoromethoxy)anilino]ethyl]-N-methyl-4-(quinolin-8-ylsulfonylamino)benzamide
CID 170396328
N-[4-(trifluoromethoxy)phenyl]quinoline-8-sulfonamide
CID 4259954
N-[4-(cyanomethyl)phenyl]quinoline-8-sulfonamide
CID 74225429
N'-ethyl-N,N-dimethyl-N'-[(4-phenylphenyl)methyl]ethane-1,2-diamine;oxalic acid
CID 6456297
N-[3-(ethoxymethyl)-3-hydroxypentyl]-N-methyl-4-(quinolin-8-ylsulfonylamino)benzamide
CID 146582525
N-(4-formylphenyl)quinoline-8-sulfonamide
CID 121290762
N-ethyl-N-[3-hydroxy-3-[3-(trifluoromethoxy)phenyl]butyl]-4-(quinolin-8-ylsulfonylamino)benzamide
CID 123652352
N-(4-bromophenyl)quinoline-8-sulfonamide
CID 3423367

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[[2-(dimethylamino)ethyl-ethylamino]methyl]phenyl]phenyl]quinoline-8-sulfonamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[4-[4-[[2-(dimethylamino)ethyl-ethylamino]methyl]phenyl]phenyl]quinoline-8-sulfonamide;2,2,2-trifluoroacetic acid (CID 44530292) is N-[4-[4-[[2-(dimethylamino)ethyl-ethylamino]methyl]phenyl]phenyl]quinoline-8-sulfonamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[4-[4-[[2-(dimethylamino)ethyl-ethylamino]methyl]phenyl]phenyl]quinoline-8-sulfonamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[4-[4-[[2-(dimethylamino)ethyl-ethylamino]methyl]phenyl]phenyl]quinoline-8-sulfonamide;2,2,2-trifluoroacetic acid is CCN(CCN(C)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-ethylamino]methyl]phenyl]phenyl]quinoline-8-sulfonamide;2,2,2-trifluoroacetic acid?
The InChIKey is IUBXFAQCMDCFRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N4O2S.C2HF3O2/c1-4-32(20-19-31(2)3)21-22-10-12-23(13-11-22)24-14-16-26(17-15-24)30-35(33,34)27-9-5-7-25-8-6-18-29-28(25)27;3-2(4,5)1(6)7/h5-18,30H,4,19-21H2,1-3H3;(H,6,7).
What are the key properties of N-[4-[4-[[2-(dimethylamino)ethyl-ethylamino]methyl]phenyl]phenyl]quinoline-8-sulfonamide;2,2,2-trifluoroacetic acid?
N-[4-[4-[[2-(dimethylamino)ethyl-ethylamino]methyl]phenyl]phenyl]quinoline-8-sulfonamide;2,2,2-trifluoroacetic acid has a molecular weight of 602.68 g/mol, XLogP of 5.72, 10 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-ethylamino]methyl]phenyl]phenyl]quinoline-8-sulfonamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44530292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).