2-chloro-N-[3-[2,2,2-trifluoro-1-(6-methoxy-3-pyridinyl)ethoxy]quinoxalin-2-yl]benzenesulfonamide

C22H16ClF3N4O4S — CID 67401451

IUPAC2-chloro-N-[3-[2,2,2-trifluoro-1-(6-methoxy-3-pyridinyl)ethoxy]quinoxalin-2-yl]benzenesulfonamide
SMILESCOc1ccc(C(Oc2nc3ccccc3nc2NS(=O)(=O)c2ccccc2Cl)C(F)(F)F)cn1
InChIInChI=1S/C22H16ClF3N4O4S/c1-33-18-11-10-13(12-27-18)19(22(24,25)26)34-21-20(28-15-7-3-4-8-16(15)29-21)30-35(31,32)17-9-5-2-6-14(17)23/h2-12,19H,1H3,(H,28,30)
InChIKeyJPIVDFLMBBVERM-UHFFFAOYSA-N
MW524.91 g/mol
LogP5.17
Rot. Bonds7

About 2-chloro-N-[3-[2,2,2-trifluoro-1-(6-methoxy-3-pyridinyl)ethoxy]quinoxalin-2-yl]benzenesulfonamide

2-chloro-N-[3-[2,2,2-trifluoro-1-(6-methoxy-3-pyridinyl)ethoxy]quinoxalin-2-yl]benzenesulfonamide (PubChem CID 67401451) has the molecular formula C22H16ClF3N4O4S and a molecular weight of 524.91 g/mol. Its IUPAC name is 2-chloro-N-[3-[2,2,2-trifluoro-1-(6-methoxy-3-pyridinyl)ethoxy]quinoxalin-2-yl]benzenesulfonamide.

Molecular Properties

Compound Name2-chloro-N-[3-[2,2,2-trifluoro-1-(6-methoxy-3-pyridinyl)ethoxy]quinoxalin-2-yl]benzenesulfonamide
PubChem CID67401451
Molecular FormulaC22H16ClF3N4O4S
Molecular Weight524.91 g/mol
Exact Mass524.05
IUPAC Name2-chloro-N-[3-[2,2,2-trifluoro-1-(6-methoxy-3-pyridinyl)ethoxy]quinoxalin-2-yl]benzenesulfonamide
SMILESCOc1ccc(C(Oc2nc3ccccc3nc2NS(=O)(=O)c2ccccc2Cl)C(F)(F)F)cn1
InChIInChI=1S/C22H16ClF3N4O4S/c1-33-18-11-10-13(12-27-18)19(22(24,25)26)34-21-20(28-15-7-3-4-8-16(15)29-21)30-35(31,32)17-9-5-2-6-14(17)23/h2-12,19H,1H3,(H,28,30)
InChIKeyJPIVDFLMBBVERM-UHFFFAOYSA-N
XLogP5.17
TPSA103.30 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.91
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[3-[2,2,2-trifluoro-1-(6-methoxy-3-pyridinyl)ethoxy]quinoxalin-2-yl]benzenesulfonamide?
The IUPAC name of 2-chloro-N-[3-[2,2,2-trifluoro-1-(6-methoxy-3-pyridinyl)ethoxy]quinoxalin-2-yl]benzenesulfonamide (CID 67401451) is 2-chloro-N-[3-[2,2,2-trifluoro-1-(6-methoxy-3-pyridinyl)ethoxy]quinoxalin-2-yl]benzenesulfonamide.
What is the SMILES notation for 2-chloro-N-[3-[2,2,2-trifluoro-1-(6-methoxy-3-pyridinyl)ethoxy]quinoxalin-2-yl]benzenesulfonamide?
The canonical SMILES for 2-chloro-N-[3-[2,2,2-trifluoro-1-(6-methoxy-3-pyridinyl)ethoxy]quinoxalin-2-yl]benzenesulfonamide is COc1ccc(C(Oc2nc3ccccc3nc2NS(=O)(=O)c2ccccc2Cl)C(F)(F)F)cn1.
What is the InChIKey of 2-chloro-N-[3-[2,2,2-trifluoro-1-(6-methoxy-3-pyridinyl)ethoxy]quinoxalin-2-yl]benzenesulfonamide?
The InChIKey is JPIVDFLMBBVERM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClF3N4O4S/c1-33-18-11-10-13(12-27-18)19(22(24,25)26)34-21-20(28-15-7-3-4-8-16(15)29-21)30-35(31,32)17-9-5-2-6-14(17)23/h2-12,19H,1H3,(H,28,30).
What are the key properties of 2-chloro-N-[3-[2,2,2-trifluoro-1-(6-methoxy-3-pyridinyl)ethoxy]quinoxalin-2-yl]benzenesulfonamide?
2-chloro-N-[3-[2,2,2-trifluoro-1-(6-methoxy-3-pyridinyl)ethoxy]quinoxalin-2-yl]benzenesulfonamide has a molecular weight of 524.91 g/mol, XLogP of 5.17, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[3-[2,2,2-trifluoro-1-(6-methoxy-3-pyridinyl)ethoxy]quinoxalin-2-yl]benzenesulfonamide is sourced from PubChem (CID 67401451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).