6-[1-(2,4-difluorophenyl)-2-fluoroethyl]-6-(quinoxalin-5-ylsulfonylamino)cyclohexa-2,4-diene-1-carboxamide

C23H19F3N4O3S — CID 67014327

IUPAC6-[1-(2,4-difluorophenyl)-2-fluoroethyl]-6-(quinoxalin-5-ylsulfonylamino)cyclohexa-2,4-diene-1-carboxamide
SMILESNC(=O)C1C=CC=CC1(NS(=O)(=O)c1cccc2nccnc12)C(CF)c1ccc(F)cc1F
InChIInChI=1S/C23H19F3N4O3S/c24-13-17(15-8-7-14(25)12-18(15)26)23(9-2-1-4-16(23)22(27)31)30-34(32,33)20-6-3-5-19-21(20)29-11-10-28-19/h1-12,16-17,30H,13H2,(H2,27,31)
InChIKeyWFNQYPZUQLHUFM-UHFFFAOYSA-N
MW488.49 g/mol
LogP2.91
Rot. Bonds7

About 6-[1-(2,4-difluorophenyl)-2-fluoroethyl]-6-(quinoxalin-5-ylsulfonylamino)cyclohexa-2,4-diene-1-carboxamide

6-[1-(2,4-difluorophenyl)-2-fluoroethyl]-6-(quinoxalin-5-ylsulfonylamino)cyclohexa-2,4-diene-1-carboxamide (PubChem CID 67014327) has the molecular formula C23H19F3N4O3S and a molecular weight of 488.49 g/mol. Its IUPAC name is 6-[1-(2,4-difluorophenyl)-2-fluoroethyl]-6-(quinoxalin-5-ylsulfonylamino)cyclohexa-2,4-diene-1-carboxamide.

Molecular Properties

Compound Name6-[1-(2,4-difluorophenyl)-2-fluoroethyl]-6-(quinoxalin-5-ylsulfonylamino)cyclohexa-2,4-diene-1-carboxamide
PubChem CID67014327
Molecular FormulaC23H19F3N4O3S
Molecular Weight488.49 g/mol
Exact Mass488.11
IUPAC Name6-[1-(2,4-difluorophenyl)-2-fluoroethyl]-6-(quinoxalin-5-ylsulfonylamino)cyclohexa-2,4-diene-1-carboxamide
SMILESNC(=O)C1C=CC=CC1(NS(=O)(=O)c1cccc2nccnc12)C(CF)c1ccc(F)cc1F
InChIInChI=1S/C23H19F3N4O3S/c24-13-17(15-8-7-14(25)12-18(15)26)23(9-2-1-4-16(23)22(27)31)30-34(32,33)20-6-3-5-19-21(20)29-11-10-28-19/h1-12,16-17,30H,13H2,(H2,27,31)
InChIKeyWFNQYPZUQLHUFM-UHFFFAOYSA-N
XLogP2.91
TPSA115.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.49
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[1-(2,4-difluorophenyl)-2-fluoroethyl]-6-(quinoxalin-5-ylsulfonylamino)cyclohexa-2,4-diene-1-carboxamide?
The IUPAC name of 6-[1-(2,4-difluorophenyl)-2-fluoroethyl]-6-(quinoxalin-5-ylsulfonylamino)cyclohexa-2,4-diene-1-carboxamide (CID 67014327) is 6-[1-(2,4-difluorophenyl)-2-fluoroethyl]-6-(quinoxalin-5-ylsulfonylamino)cyclohexa-2,4-diene-1-carboxamide.
What is the SMILES notation for 6-[1-(2,4-difluorophenyl)-2-fluoroethyl]-6-(quinoxalin-5-ylsulfonylamino)cyclohexa-2,4-diene-1-carboxamide?
The canonical SMILES for 6-[1-(2,4-difluorophenyl)-2-fluoroethyl]-6-(quinoxalin-5-ylsulfonylamino)cyclohexa-2,4-diene-1-carboxamide is NC(=O)C1C=CC=CC1(NS(=O)(=O)c1cccc2nccnc12)C(CF)c1ccc(F)cc1F.
What is the InChIKey of 6-[1-(2,4-difluorophenyl)-2-fluoroethyl]-6-(quinoxalin-5-ylsulfonylamino)cyclohexa-2,4-diene-1-carboxamide?
The InChIKey is WFNQYPZUQLHUFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F3N4O3S/c24-13-17(15-8-7-14(25)12-18(15)26)23(9-2-1-4-16(23)22(27)31)30-34(32,33)20-6-3-5-19-21(20)29-11-10-28-19/h1-12,16-17,30H,13H2,(H2,27,31).
What are the key properties of 6-[1-(2,4-difluorophenyl)-2-fluoroethyl]-6-(quinoxalin-5-ylsulfonylamino)cyclohexa-2,4-diene-1-carboxamide?
6-[1-(2,4-difluorophenyl)-2-fluoroethyl]-6-(quinoxalin-5-ylsulfonylamino)cyclohexa-2,4-diene-1-carboxamide has a molecular weight of 488.49 g/mol, XLogP of 2.91, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-(2,4-difluorophenyl)-2-fluoroethyl]-6-(quinoxalin-5-ylsulfonylamino)cyclohexa-2,4-diene-1-carboxamide is sourced from PubChem (CID 67014327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).