N-[4-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]phenyl]quinoline-8-sulfonamide;2,2,2-trifluoroacetic acid

C30H31F3N4O4S — CID 44530136

IUPACN-[4-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]phenyl]quinoline-8-sulfonamide;2,2,2-trifluoroacetic acid
SMILESCCN1CCN(Cc2ccc(-c3ccc(NS(=O)(=O)c4cccc5cccnc45)cc3)cc2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C28H30N4O2S.C2HF3O2/c1-2-31-17-19-32(20-18-31)21-22-8-10-23(11-9-22)24-12-14-26(15-13-24)30-35(33,34)27-7-3-5-25-6-4-16-29-28(25)27;3-2(4,5)1(6)7/h3-16,30H,2,17-21H2,1H3;(H,6,7)
InChIKeyHKPDGJWZAMRQNZ-UHFFFAOYSA-N
MW600.66 g/mol
LogP5.47
Rot. Bonds7

About N-[4-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]phenyl]quinoline-8-sulfonamide;2,2,2-trifluoroacetic acid

N-[4-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]phenyl]quinoline-8-sulfonamide;2,2,2-trifluoroacetic acid (PubChem CID 44530136) has the molecular formula C30H31F3N4O4S and a molecular weight of 600.66 g/mol. Its IUPAC name is N-[4-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]phenyl]quinoline-8-sulfonamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[4-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]phenyl]quinoline-8-sulfonamide;2,2,2-trifluoroacetic acid
PubChem CID44530136
Molecular FormulaC30H31F3N4O4S
Molecular Weight600.66 g/mol
Exact Mass600.20
IUPAC NameN-[4-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]phenyl]quinoline-8-sulfonamide;2,2,2-trifluoroacetic acid
SMILESCCN1CCN(Cc2ccc(-c3ccc(NS(=O)(=O)c4cccc5cccnc45)cc3)cc2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C28H30N4O2S.C2HF3O2/c1-2-31-17-19-32(20-18-31)21-22-8-10-23(11-9-22)24-12-14-26(15-13-24)30-35(33,34)27-7-3-5-25-6-4-16-29-28(25)27;3-2(4,5)1(6)7/h3-16,30H,2,17-21H2,1H3;(H,6,7)
InChIKeyHKPDGJWZAMRQNZ-UHFFFAOYSA-N
XLogP5.47
TPSA102.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.66
LogP ≤ 55.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[4-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]phenyl]quinoline-8-sulfonamide;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

CID 4093866
CID 4093866
CID 1356333
CID 1356333
CID 46232654
CID 46232654
CID 1158039
CID 1158039
CID 1281731
CID 1281731
CID 5309142
CID 5309142
CID 16010697
CID 16010697
CID 16010701
CID 16010701
CID 44523718
CID 44523718
CID 44530124
CID 44530124
CID 44530126
CID 44530126
CID 44530130
CID 44530130

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]phenyl]quinoline-8-sulfonamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[4-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]phenyl]quinoline-8-sulfonamide;2,2,2-trifluoroacetic acid (CID 44530136) is N-[4-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]phenyl]quinoline-8-sulfonamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[4-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]phenyl]quinoline-8-sulfonamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[4-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]phenyl]quinoline-8-sulfonamide;2,2,2-trifluoroacetic acid is CCN1CCN(Cc2ccc(-c3ccc(NS(=O)(=O)c4cccc5cccnc45)cc3)cc2)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[4-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]phenyl]quinoline-8-sulfonamide;2,2,2-trifluoroacetic acid?
The InChIKey is HKPDGJWZAMRQNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N4O2S.C2HF3O2/c1-2-31-17-19-32(20-18-31)21-22-8-10-23(11-9-22)24-12-14-26(15-13-24)30-35(33,34)27-7-3-5-25-6-4-16-29-28(25)27;3-2(4,5)1(6)7/h3-16,30H,2,17-21H2,1H3;(H,6,7).
What are the key properties of N-[4-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]phenyl]quinoline-8-sulfonamide;2,2,2-trifluoroacetic acid?
N-[4-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]phenyl]quinoline-8-sulfonamide;2,2,2-trifluoroacetic acid has a molecular weight of 600.66 g/mol, XLogP of 5.47, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]phenyl]quinoline-8-sulfonamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44530136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).