N-[2-[(dimethylamino)methyl]quinolin-8-yl]piperidine-4-sulfonamide;bis(2,2,2-trifluoroacetic acid)

C21H26F6N4O6S — CID 175909620

IUPACN-[2-[(dimethylamino)methyl]quinolin-8-yl]piperidine-4-sulfonamide;bis(2,2,2-trifluoroacetic acid)
SMILESCN(C)Cc1ccc2cccc(NS(=O)(=O)C3CCNCC3)c2n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C17H24N4O2S.2C2HF3O2/c1-21(2)12-14-7-6-13-4-3-5-16(17(13)19-14)20-24(22,23)15-8-10-18-11-9-15;2*3-2(4,5)1(6)7/h3-7,15,18,20H,8-12H2,1-2H3;2*(H,6,7)
InChIKeyJHCCCBOZLYPZHP-UHFFFAOYSA-N
MW576.52 g/mol
LogP3.06
Rot. Bonds5

About N-[2-[(dimethylamino)methyl]quinolin-8-yl]piperidine-4-sulfonamide;bis(2,2,2-trifluoroacetic acid)

N-[2-[(dimethylamino)methyl]quinolin-8-yl]piperidine-4-sulfonamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 175909620) has the molecular formula C21H26F6N4O6S and a molecular weight of 576.52 g/mol. Its IUPAC name is N-[2-[(dimethylamino)methyl]quinolin-8-yl]piperidine-4-sulfonamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound NameN-[2-[(dimethylamino)methyl]quinolin-8-yl]piperidine-4-sulfonamide;bis(2,2,2-trifluoroacetic acid)
PubChem CID175909620
Molecular FormulaC21H26F6N4O6S
Molecular Weight576.52 g/mol
Exact Mass576.15
IUPAC NameN-[2-[(dimethylamino)methyl]quinolin-8-yl]piperidine-4-sulfonamide;bis(2,2,2-trifluoroacetic acid)
SMILESCN(C)Cc1ccc2cccc(NS(=O)(=O)C3CCNCC3)c2n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C17H24N4O2S.2C2HF3O2/c1-21(2)12-14-7-6-13-4-3-5-16(17(13)19-14)20-24(22,23)15-8-10-18-11-9-15;2*3-2(4,5)1(6)7/h3-7,15,18,20H,8-12H2,1-2H3;2*(H,6,7)
InChIKeyJHCCCBOZLYPZHP-UHFFFAOYSA-N
XLogP3.06
TPSA148.93 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.52
LogP ≤ 53.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(dimethylamino)methyl]quinolin-8-yl]piperidine-4-sulfonamide;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of N-[2-[(dimethylamino)methyl]quinolin-8-yl]piperidine-4-sulfonamide;bis(2,2,2-trifluoroacetic acid) (CID 175909620) is N-[2-[(dimethylamino)methyl]quinolin-8-yl]piperidine-4-sulfonamide;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for N-[2-[(dimethylamino)methyl]quinolin-8-yl]piperidine-4-sulfonamide;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for N-[2-[(dimethylamino)methyl]quinolin-8-yl]piperidine-4-sulfonamide;bis(2,2,2-trifluoroacetic acid) is CN(C)Cc1ccc2cccc(NS(=O)(=O)C3CCNCC3)c2n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of N-[2-[(dimethylamino)methyl]quinolin-8-yl]piperidine-4-sulfonamide;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is JHCCCBOZLYPZHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O2S.2C2HF3O2/c1-21(2)12-14-7-6-13-4-3-5-16(17(13)19-14)20-24(22,23)15-8-10-18-11-9-15;2*3-2(4,5)1(6)7/h3-7,15,18,20H,8-12H2,1-2H3;2*(H,6,7).
What are the key properties of N-[2-[(dimethylamino)methyl]quinolin-8-yl]piperidine-4-sulfonamide;bis(2,2,2-trifluoroacetic acid)?
N-[2-[(dimethylamino)methyl]quinolin-8-yl]piperidine-4-sulfonamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 576.52 g/mol, XLogP of 3.06, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(dimethylamino)methyl]quinolin-8-yl]piperidine-4-sulfonamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 175909620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).