N-[3-[2,2,2-trifluoro-1-(1-pyridin-3-ylpiperidin-4-yl)ethoxy]quinoxalin-2-yl]propane-1-sulfonamide

C23H26F3N5O3S — CID 71566186

IUPACN-[3-[2,2,2-trifluoro-1-(1-pyridin-3-ylpiperidin-4-yl)ethoxy]quinoxalin-2-yl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)Nc1nc2ccccc2nc1OC(C1CCN(c2cccnc2)CC1)C(F)(F)F
InChIInChI=1S/C23H26F3N5O3S/c1-2-14-35(32,33)30-21-22(29-19-8-4-3-7-18(19)28-21)34-20(23(24,25)26)16-9-12-31(13-10-16)17-6-5-11-27-15-17/h3-8,11,15-16,20H,2,9-10,12-14H2,1H3,(H,28,30)
InChIKeyBHZSIYUDVKPXJX-UHFFFAOYSA-N
MW509.55 g/mol
LogP4.40
Rot. Bonds8

About N-[3-[2,2,2-trifluoro-1-(1-pyridin-3-ylpiperidin-4-yl)ethoxy]quinoxalin-2-yl]propane-1-sulfonamide

N-[3-[2,2,2-trifluoro-1-(1-pyridin-3-ylpiperidin-4-yl)ethoxy]quinoxalin-2-yl]propane-1-sulfonamide (PubChem CID 71566186) has the molecular formula C23H26F3N5O3S and a molecular weight of 509.55 g/mol. Its IUPAC name is N-[3-[2,2,2-trifluoro-1-(1-pyridin-3-ylpiperidin-4-yl)ethoxy]quinoxalin-2-yl]propane-1-sulfonamide.

Molecular Properties

Compound NameN-[3-[2,2,2-trifluoro-1-(1-pyridin-3-ylpiperidin-4-yl)ethoxy]quinoxalin-2-yl]propane-1-sulfonamide
PubChem CID71566186
Molecular FormulaC23H26F3N5O3S
Molecular Weight509.55 g/mol
Exact Mass509.17
IUPAC NameN-[3-[2,2,2-trifluoro-1-(1-pyridin-3-ylpiperidin-4-yl)ethoxy]quinoxalin-2-yl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)Nc1nc2ccccc2nc1OC(C1CCN(c2cccnc2)CC1)C(F)(F)F
InChIInChI=1S/C23H26F3N5O3S/c1-2-14-35(32,33)30-21-22(29-19-8-4-3-7-18(19)28-21)34-20(23(24,25)26)16-9-12-31(13-10-16)17-6-5-11-27-15-17/h3-8,11,15-16,20H,2,9-10,12-14H2,1H3,(H,28,30)
InChIKeyBHZSIYUDVKPXJX-UHFFFAOYSA-N
XLogP4.40
TPSA97.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.55
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[3-[2,2,2-trifluoro-1-(1-pyridin-3-ylpiperidin-4-yl)ethoxy]quinoxalin-2-yl]propane-1-sulfonamide?
The IUPAC name of N-[3-[2,2,2-trifluoro-1-(1-pyridin-3-ylpiperidin-4-yl)ethoxy]quinoxalin-2-yl]propane-1-sulfonamide (CID 71566186) is N-[3-[2,2,2-trifluoro-1-(1-pyridin-3-ylpiperidin-4-yl)ethoxy]quinoxalin-2-yl]propane-1-sulfonamide.
What is the SMILES notation for N-[3-[2,2,2-trifluoro-1-(1-pyridin-3-ylpiperidin-4-yl)ethoxy]quinoxalin-2-yl]propane-1-sulfonamide?
The canonical SMILES for N-[3-[2,2,2-trifluoro-1-(1-pyridin-3-ylpiperidin-4-yl)ethoxy]quinoxalin-2-yl]propane-1-sulfonamide is CCCS(=O)(=O)Nc1nc2ccccc2nc1OC(C1CCN(c2cccnc2)CC1)C(F)(F)F.
What is the InChIKey of N-[3-[2,2,2-trifluoro-1-(1-pyridin-3-ylpiperidin-4-yl)ethoxy]quinoxalin-2-yl]propane-1-sulfonamide?
The InChIKey is BHZSIYUDVKPXJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F3N5O3S/c1-2-14-35(32,33)30-21-22(29-19-8-4-3-7-18(19)28-21)34-20(23(24,25)26)16-9-12-31(13-10-16)17-6-5-11-27-15-17/h3-8,11,15-16,20H,2,9-10,12-14H2,1H3,(H,28,30).
What are the key properties of N-[3-[2,2,2-trifluoro-1-(1-pyridin-3-ylpiperidin-4-yl)ethoxy]quinoxalin-2-yl]propane-1-sulfonamide?
N-[3-[2,2,2-trifluoro-1-(1-pyridin-3-ylpiperidin-4-yl)ethoxy]quinoxalin-2-yl]propane-1-sulfonamide has a molecular weight of 509.55 g/mol, XLogP of 4.40, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2,2,2-trifluoro-1-(1-pyridin-3-ylpiperidin-4-yl)ethoxy]quinoxalin-2-yl]propane-1-sulfonamide is sourced from PubChem (CID 71566186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).