N-[3-(2,3-difluorophenyl)-3-hydroxypropyl]-N-ethyl-3-fluoro-4-(quinoxalin-5-ylsulfonylamino)benzamide

C26H23F3N4O4S — CID 123242291

IUPACN-[3-(2,3-difluorophenyl)-3-hydroxypropyl]-N-ethyl-3-fluoro-4-(quinoxalin-5-ylsulfonylamino)benzamide
SMILESCCN(CCC(O)c1cccc(F)c1F)C(=O)c1ccc(NS(=O)(=O)c2cccc3nccnc23)c(F)c1
InChIInChI=1S/C26H23F3N4O4S/c1-2-33(14-11-22(34)17-5-3-6-18(27)24(17)29)26(35)16-9-10-20(19(28)15-16)32-38(36,37)23-8-4-7-21-25(23)31-13-12-30-21/h3-10,12-13,15,22,32,34H,2,11,14H2,1H3
InChIKeyVWGMWIRYJJKOEU-UHFFFAOYSA-N
MW544.56 g/mol
LogP4.43
Rot. Bonds9

About N-[3-(2,3-difluorophenyl)-3-hydroxypropyl]-N-ethyl-3-fluoro-4-(quinoxalin-5-ylsulfonylamino)benzamide

N-[3-(2,3-difluorophenyl)-3-hydroxypropyl]-N-ethyl-3-fluoro-4-(quinoxalin-5-ylsulfonylamino)benzamide (PubChem CID 123242291) has the molecular formula C26H23F3N4O4S and a molecular weight of 544.56 g/mol. Its IUPAC name is N-[3-(2,3-difluorophenyl)-3-hydroxypropyl]-N-ethyl-3-fluoro-4-(quinoxalin-5-ylsulfonylamino)benzamide.

Molecular Properties

Compound NameN-[3-(2,3-difluorophenyl)-3-hydroxypropyl]-N-ethyl-3-fluoro-4-(quinoxalin-5-ylsulfonylamino)benzamide
PubChem CID123242291
Molecular FormulaC26H23F3N4O4S
Molecular Weight544.56 g/mol
Exact Mass544.14
IUPAC NameN-[3-(2,3-difluorophenyl)-3-hydroxypropyl]-N-ethyl-3-fluoro-4-(quinoxalin-5-ylsulfonylamino)benzamide
SMILESCCN(CCC(O)c1cccc(F)c1F)C(=O)c1ccc(NS(=O)(=O)c2cccc3nccnc23)c(F)c1
InChIInChI=1S/C26H23F3N4O4S/c1-2-33(14-11-22(34)17-5-3-6-18(27)24(17)29)26(35)16-9-10-20(19(28)15-16)32-38(36,37)23-8-4-7-21-25(23)31-13-12-30-21/h3-10,12-13,15,22,32,34H,2,11,14H2,1H3
InChIKeyVWGMWIRYJJKOEU-UHFFFAOYSA-N
XLogP4.43
TPSA112.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.56
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-(2,3-difluorophenyl)-3-hydroxypropyl]-N-ethyl-3-fluoro-4-(quinoxalin-5-ylsulfonylamino)benzamide?
The IUPAC name of N-[3-(2,3-difluorophenyl)-3-hydroxypropyl]-N-ethyl-3-fluoro-4-(quinoxalin-5-ylsulfonylamino)benzamide (CID 123242291) is N-[3-(2,3-difluorophenyl)-3-hydroxypropyl]-N-ethyl-3-fluoro-4-(quinoxalin-5-ylsulfonylamino)benzamide.
What is the SMILES notation for N-[3-(2,3-difluorophenyl)-3-hydroxypropyl]-N-ethyl-3-fluoro-4-(quinoxalin-5-ylsulfonylamino)benzamide?
The canonical SMILES for N-[3-(2,3-difluorophenyl)-3-hydroxypropyl]-N-ethyl-3-fluoro-4-(quinoxalin-5-ylsulfonylamino)benzamide is CCN(CCC(O)c1cccc(F)c1F)C(=O)c1ccc(NS(=O)(=O)c2cccc3nccnc23)c(F)c1.
What is the InChIKey of N-[3-(2,3-difluorophenyl)-3-hydroxypropyl]-N-ethyl-3-fluoro-4-(quinoxalin-5-ylsulfonylamino)benzamide?
The InChIKey is VWGMWIRYJJKOEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F3N4O4S/c1-2-33(14-11-22(34)17-5-3-6-18(27)24(17)29)26(35)16-9-10-20(19(28)15-16)32-38(36,37)23-8-4-7-21-25(23)31-13-12-30-21/h3-10,12-13,15,22,32,34H,2,11,14H2,1H3.
What are the key properties of N-[3-(2,3-difluorophenyl)-3-hydroxypropyl]-N-ethyl-3-fluoro-4-(quinoxalin-5-ylsulfonylamino)benzamide?
N-[3-(2,3-difluorophenyl)-3-hydroxypropyl]-N-ethyl-3-fluoro-4-(quinoxalin-5-ylsulfonylamino)benzamide has a molecular weight of 544.56 g/mol, XLogP of 4.43, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2,3-difluorophenyl)-3-hydroxypropyl]-N-ethyl-3-fluoro-4-(quinoxalin-5-ylsulfonylamino)benzamide is sourced from PubChem (CID 123242291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).