N-[3-[3-(hydroxymethyl)pyridin-1-ium-1-yl]quinoxalin-2-yl]-3-(trifluoromethyl)benzenesulfonamide

C21H16F3N4O3S+ — CID 2410708

IUPACN-[3-[3-(hydroxymethyl)pyridin-1-ium-1-yl]quinoxalin-2-yl]-3-(trifluoromethyl)benzenesulfonamide
SMILESO=S(=O)(Nc1nc2ccccc2nc1-[n+]1cccc(CO)c1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H16F3N4O3S/c22-21(23,24)15-6-3-7-16(11-15)32(30,31)27-19-20(28-10-4-5-14(12-28)13-29)26-18-9-2-1-8-17(18)25-19/h1-12,29H,13H2,(H,25,27)/q+1
InChIKeyJPCXVFVSFPFIOO-UHFFFAOYSA-N
MW461.45 g/mol
LogP3.22
Rot. Bonds5

About N-[3-[3-(hydroxymethyl)pyridin-1-ium-1-yl]quinoxalin-2-yl]-3-(trifluoromethyl)benzenesulfonamide

N-[3-[3-(hydroxymethyl)pyridin-1-ium-1-yl]quinoxalin-2-yl]-3-(trifluoromethyl)benzenesulfonamide (PubChem CID 2410708) has the molecular formula C21H16F3N4O3S+ and a molecular weight of 461.45 g/mol. Its IUPAC name is N-[3-[3-(hydroxymethyl)pyridin-1-ium-1-yl]quinoxalin-2-yl]-3-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[3-[3-(hydroxymethyl)pyridin-1-ium-1-yl]quinoxalin-2-yl]-3-(trifluoromethyl)benzenesulfonamide
PubChem CID2410708
Molecular FormulaC21H16F3N4O3S+
Molecular Weight461.45 g/mol
Exact Mass461.09
IUPAC NameN-[3-[3-(hydroxymethyl)pyridin-1-ium-1-yl]quinoxalin-2-yl]-3-(trifluoromethyl)benzenesulfonamide
SMILESO=S(=O)(Nc1nc2ccccc2nc1-[n+]1cccc(CO)c1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H16F3N4O3S/c22-21(23,24)15-6-3-7-16(11-15)32(30,31)27-19-20(28-10-4-5-14(12-28)13-29)26-18-9-2-1-8-17(18)25-19/h1-12,29H,13H2,(H,25,27)/q+1
InChIKeyJPCXVFVSFPFIOO-UHFFFAOYSA-N
XLogP3.22
TPSA96.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.45
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[3-(hydroxymethyl)pyridin-1-ium-1-yl]quinoxalin-2-yl]-3-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-[3-[3-(hydroxymethyl)pyridin-1-ium-1-yl]quinoxalin-2-yl]-3-(trifluoromethyl)benzenesulfonamide (CID 2410708) is N-[3-[3-(hydroxymethyl)pyridin-1-ium-1-yl]quinoxalin-2-yl]-3-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-[3-[3-(hydroxymethyl)pyridin-1-ium-1-yl]quinoxalin-2-yl]-3-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-[3-[3-(hydroxymethyl)pyridin-1-ium-1-yl]quinoxalin-2-yl]-3-(trifluoromethyl)benzenesulfonamide is O=S(=O)(Nc1nc2ccccc2nc1-[n+]1cccc(CO)c1)c1cccc(C(F)(F)F)c1.
What is the InChIKey of N-[3-[3-(hydroxymethyl)pyridin-1-ium-1-yl]quinoxalin-2-yl]-3-(trifluoromethyl)benzenesulfonamide?
The InChIKey is JPCXVFVSFPFIOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F3N4O3S/c22-21(23,24)15-6-3-7-16(11-15)32(30,31)27-19-20(28-10-4-5-14(12-28)13-29)26-18-9-2-1-8-17(18)25-19/h1-12,29H,13H2,(H,25,27)/q+1.
What are the key properties of N-[3-[3-(hydroxymethyl)pyridin-1-ium-1-yl]quinoxalin-2-yl]-3-(trifluoromethyl)benzenesulfonamide?
N-[3-[3-(hydroxymethyl)pyridin-1-ium-1-yl]quinoxalin-2-yl]-3-(trifluoromethyl)benzenesulfonamide has a molecular weight of 461.45 g/mol, XLogP of 3.22, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-(hydroxymethyl)pyridin-1-ium-1-yl]quinoxalin-2-yl]-3-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 2410708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).