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

C28H28F3N3O5S — CID 44530132

IUPACN-[4-[4-[[ethyl(2-hydroxyethyl)amino]methyl]phenyl]phenyl]quinoline-8-sulfonamide;2,2,2-trifluoroacetic acid
SMILESCCN(CCO)Cc1ccc(-c2ccc(NS(=O)(=O)c3cccc4cccnc34)cc2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C26H27N3O3S.C2HF3O2/c1-2-29(17-18-30)19-20-8-10-21(11-9-20)22-12-14-24(15-13-22)28-33(31,32)25-7-3-5-23-6-4-16-27-26(23)25;3-2(4,5)1(6)7/h3-16,28,30H,2,17-19H2,1H3;(H,6,7)
InChIKeyUTCCXTXZVFZLPR-UHFFFAOYSA-N
MW575.61 g/mol
LogP5.15
Rot. Bonds9

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

N-[4-[4-[[ethyl(2-hydroxyethyl)amino]methyl]phenyl]phenyl]quinoline-8-sulfonamide;2,2,2-trifluoroacetic acid (PubChem CID 44530132) has the molecular formula C28H28F3N3O5S and a molecular weight of 575.61 g/mol. Its IUPAC name is N-[4-[4-[[ethyl(2-hydroxyethyl)amino]methyl]phenyl]phenyl]quinoline-8-sulfonamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[4-[4-[[ethyl(2-hydroxyethyl)amino]methyl]phenyl]phenyl]quinoline-8-sulfonamide;2,2,2-trifluoroacetic acid
PubChem CID44530132
Molecular FormulaC28H28F3N3O5S
Molecular Weight575.61 g/mol
Exact Mass575.17
IUPAC NameN-[4-[4-[[ethyl(2-hydroxyethyl)amino]methyl]phenyl]phenyl]quinoline-8-sulfonamide;2,2,2-trifluoroacetic acid
SMILESCCN(CCO)Cc1ccc(-c2ccc(NS(=O)(=O)c3cccc4cccnc34)cc2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C26H27N3O3S.C2HF3O2/c1-2-29(17-18-30)19-20-8-10-21(11-9-20)22-12-14-24(15-13-22)28-33(31,32)25-7-3-5-23-6-4-16-27-26(23)25;3-2(4,5)1(6)7/h3-16,28,30H,2,17-19H2,1H3;(H,6,7)
InChIKeyUTCCXTXZVFZLPR-UHFFFAOYSA-N
XLogP5.15
TPSA119.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.61
LogP ≤ 55.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

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Related Compounds

CID 4093866
CID 4093866
CID 975246
CID 975246
CID 5056828
CID 5056828
CID 44530124
CID 44530124
CID 44530126
CID 44530126
CID 44530130
CID 44530130
CID 44530134
CID 44530134
CID 44530136
CID 44530136
CID 44530140
CID 44530140
CID 44530142
CID 44530142
CID 44530292
CID 44530292
CID 3675691
CID 3675691

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[[ethyl(2-hydroxyethyl)amino]methyl]phenyl]phenyl]quinoline-8-sulfonamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[4-[4-[[ethyl(2-hydroxyethyl)amino]methyl]phenyl]phenyl]quinoline-8-sulfonamide;2,2,2-trifluoroacetic acid (CID 44530132) is N-[4-[4-[[ethyl(2-hydroxyethyl)amino]methyl]phenyl]phenyl]quinoline-8-sulfonamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[4-[4-[[ethyl(2-hydroxyethyl)amino]methyl]phenyl]phenyl]quinoline-8-sulfonamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[4-[4-[[ethyl(2-hydroxyethyl)amino]methyl]phenyl]phenyl]quinoline-8-sulfonamide;2,2,2-trifluoroacetic acid is CCN(CCO)Cc1ccc(-c2ccc(NS(=O)(=O)c3cccc4cccnc34)cc2)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[4-[4-[[ethyl(2-hydroxyethyl)amino]methyl]phenyl]phenyl]quinoline-8-sulfonamide;2,2,2-trifluoroacetic acid?
The InChIKey is UTCCXTXZVFZLPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O3S.C2HF3O2/c1-2-29(17-18-30)19-20-8-10-21(11-9-20)22-12-14-24(15-13-22)28-33(31,32)25-7-3-5-23-6-4-16-27-26(23)25;3-2(4,5)1(6)7/h3-16,28,30H,2,17-19H2,1H3;(H,6,7).
What are the key properties of N-[4-[4-[[ethyl(2-hydroxyethyl)amino]methyl]phenyl]phenyl]quinoline-8-sulfonamide;2,2,2-trifluoroacetic acid?
N-[4-[4-[[ethyl(2-hydroxyethyl)amino]methyl]phenyl]phenyl]quinoline-8-sulfonamide;2,2,2-trifluoroacetic acid has a molecular weight of 575.61 g/mol, XLogP of 5.15, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[[ethyl(2-hydroxyethyl)amino]methyl]phenyl]phenyl]quinoline-8-sulfonamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44530132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).