2-(dimethylamino)-N-[3-[[3-(3-fluoro-5-methoxyanilino)quinoxalin-2-yl]methylsulfonyl]phenyl]acetamide

C26H26FN5O4S — CID 58274287

IUPAC2-(dimethylamino)-N-[3-[[3-(3-fluoro-5-methoxyanilino)quinoxalin-2-yl]methylsulfonyl]phenyl]acetamide
SMILESCOc1cc(F)cc(Nc2nc3ccccc3nc2CS(=O)(=O)c2cccc(NC(=O)CN(C)C)c2)c1
InChIInChI=1S/C26H26FN5O4S/c1-32(2)15-25(33)28-18-7-6-8-21(14-18)37(34,35)16-24-26(31-23-10-5-4-9-22(23)30-24)29-19-11-17(27)12-20(13-19)36-3/h4-14H,15-16H2,1-3H3,(H,28,33)(H,29,31)
InChIKeyJYHSHRZTBOBGCP-UHFFFAOYSA-N
MW523.59 g/mol
LogP4.00
Rot. Bonds9

About 2-(dimethylamino)-N-[3-[[3-(3-fluoro-5-methoxyanilino)quinoxalin-2-yl]methylsulfonyl]phenyl]acetamide

2-(dimethylamino)-N-[3-[[3-(3-fluoro-5-methoxyanilino)quinoxalin-2-yl]methylsulfonyl]phenyl]acetamide (PubChem CID 58274287) has the molecular formula C26H26FN5O4S and a molecular weight of 523.59 g/mol. Its IUPAC name is 2-(dimethylamino)-N-[3-[[3-(3-fluoro-5-methoxyanilino)quinoxalin-2-yl]methylsulfonyl]phenyl]acetamide.

Molecular Properties

Compound Name2-(dimethylamino)-N-[3-[[3-(3-fluoro-5-methoxyanilino)quinoxalin-2-yl]methylsulfonyl]phenyl]acetamide
PubChem CID58274287
Molecular FormulaC26H26FN5O4S
Molecular Weight523.59 g/mol
Exact Mass523.17
IUPAC Name2-(dimethylamino)-N-[3-[[3-(3-fluoro-5-methoxyanilino)quinoxalin-2-yl]methylsulfonyl]phenyl]acetamide
SMILESCOc1cc(F)cc(Nc2nc3ccccc3nc2CS(=O)(=O)c2cccc(NC(=O)CN(C)C)c2)c1
InChIInChI=1S/C26H26FN5O4S/c1-32(2)15-25(33)28-18-7-6-8-21(14-18)37(34,35)16-24-26(31-23-10-5-4-9-22(23)30-24)29-19-11-17(27)12-20(13-19)36-3/h4-14H,15-16H2,1-3H3,(H,28,33)(H,29,31)
InChIKeyJYHSHRZTBOBGCP-UHFFFAOYSA-N
XLogP4.00
TPSA113.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.59
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)-N-[3-[[3-(3-fluoro-5-methoxyanilino)quinoxalin-2-yl]methylsulfonyl]phenyl]acetamide?
The IUPAC name of 2-(dimethylamino)-N-[3-[[3-(3-fluoro-5-methoxyanilino)quinoxalin-2-yl]methylsulfonyl]phenyl]acetamide (CID 58274287) is 2-(dimethylamino)-N-[3-[[3-(3-fluoro-5-methoxyanilino)quinoxalin-2-yl]methylsulfonyl]phenyl]acetamide.
What is the SMILES notation for 2-(dimethylamino)-N-[3-[[3-(3-fluoro-5-methoxyanilino)quinoxalin-2-yl]methylsulfonyl]phenyl]acetamide?
The canonical SMILES for 2-(dimethylamino)-N-[3-[[3-(3-fluoro-5-methoxyanilino)quinoxalin-2-yl]methylsulfonyl]phenyl]acetamide is COc1cc(F)cc(Nc2nc3ccccc3nc2CS(=O)(=O)c2cccc(NC(=O)CN(C)C)c2)c1.
What is the InChIKey of 2-(dimethylamino)-N-[3-[[3-(3-fluoro-5-methoxyanilino)quinoxalin-2-yl]methylsulfonyl]phenyl]acetamide?
The InChIKey is JYHSHRZTBOBGCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FN5O4S/c1-32(2)15-25(33)28-18-7-6-8-21(14-18)37(34,35)16-24-26(31-23-10-5-4-9-22(23)30-24)29-19-11-17(27)12-20(13-19)36-3/h4-14H,15-16H2,1-3H3,(H,28,33)(H,29,31).
What are the key properties of 2-(dimethylamino)-N-[3-[[3-(3-fluoro-5-methoxyanilino)quinoxalin-2-yl]methylsulfonyl]phenyl]acetamide?
2-(dimethylamino)-N-[3-[[3-(3-fluoro-5-methoxyanilino)quinoxalin-2-yl]methylsulfonyl]phenyl]acetamide has a molecular weight of 523.59 g/mol, XLogP of 4.00, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)-N-[3-[[3-(3-fluoro-5-methoxyanilino)quinoxalin-2-yl]methylsulfonyl]phenyl]acetamide is sourced from PubChem (CID 58274287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).