4-benzyl-3-oxo-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]-1,4-benzoxazine-7-carboxamide

C26H21N5O5S — CID 139779674

IUPAC4-benzyl-3-oxo-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]-1,4-benzoxazine-7-carboxamide
SMILESO=C(Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)c1ccc2c(c1)OCC(=O)N2Cc1ccccc1
InChIInChI=1S/C26H21N5O5S/c32-24-17-36-23-15-19(7-12-22(23)31(24)16-18-5-2-1-3-6-18)25(33)29-20-8-10-21(11-9-20)37(34,35)30-26-27-13-4-14-28-26/h1-15H,16-17H2,(H,29,33)(H,27,28,30)
InChIKeyYPCRRTQJFWNPDQ-UHFFFAOYSA-N
MW515.55 g/mol
LogP3.46
Rot. Bonds7

About 4-benzyl-3-oxo-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]-1,4-benzoxazine-7-carboxamide

4-benzyl-3-oxo-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]-1,4-benzoxazine-7-carboxamide (PubChem CID 139779674) has the molecular formula C26H21N5O5S and a molecular weight of 515.55 g/mol. Its IUPAC name is 4-benzyl-3-oxo-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]-1,4-benzoxazine-7-carboxamide.

Molecular Properties

Compound Name4-benzyl-3-oxo-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]-1,4-benzoxazine-7-carboxamide
PubChem CID139779674
Molecular FormulaC26H21N5O5S
Molecular Weight515.55 g/mol
Exact Mass515.13
IUPAC Name4-benzyl-3-oxo-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]-1,4-benzoxazine-7-carboxamide
SMILESO=C(Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)c1ccc2c(c1)OCC(=O)N2Cc1ccccc1
InChIInChI=1S/C26H21N5O5S/c32-24-17-36-23-15-19(7-12-22(23)31(24)16-18-5-2-1-3-6-18)25(33)29-20-8-10-21(11-9-20)37(34,35)30-26-27-13-4-14-28-26/h1-15H,16-17H2,(H,29,33)(H,27,28,30)
InChIKeyYPCRRTQJFWNPDQ-UHFFFAOYSA-N
XLogP3.46
TPSA130.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.55
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]-1,3-benzodioxole-5-carboxamide
CID 1164335
4-[(4-nitrophenyl)methyl]-3-oxo-N-(4-phenylmethoxyphenyl)-1,4-benzoxazine-7-carboxamide
CID 139779669
4-benzyl-N-(4-methylphenyl)-3-oxo-1,4-benzoxazine-6-carboxamide
CID 53023806
N-[4-[[4-[(4-fluorophenyl)methyl]-3-oxo-1,4-benzoxazin-7-yl]sulfamoyl]phenyl]acetamide
CID 3231773
4-methyl-N-[4-[(4-methylphenyl)methyl]-3-oxo-1,4-benzoxazin-7-yl]benzamide
CID 6488701
N-(4-benzyl-3-oxo-1,4-benzoxazin-7-yl)thiophene-2-carboxamide
CID 3231761
3-nitro-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]-4-pyrrolidin-1-ylbenzamide
CID 3431064
N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]furan-3-carboxamide
CID 674488
2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]acetamide
CID 25495028
N-[4-[(4-chlorophenyl)methyl]-3-oxo-1,4-benzoxazin-7-yl]-2-phenylacetamide
CID 6488709
3,4-dimethoxy-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]benzamide
CID 1084470
3-fluoro-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]benzamide
CID 2521510

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-3-oxo-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]-1,4-benzoxazine-7-carboxamide?
The IUPAC name of 4-benzyl-3-oxo-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]-1,4-benzoxazine-7-carboxamide (CID 139779674) is 4-benzyl-3-oxo-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]-1,4-benzoxazine-7-carboxamide.
What is the SMILES notation for 4-benzyl-3-oxo-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]-1,4-benzoxazine-7-carboxamide?
The canonical SMILES for 4-benzyl-3-oxo-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]-1,4-benzoxazine-7-carboxamide is O=C(Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)c1ccc2c(c1)OCC(=O)N2Cc1ccccc1.
What is the InChIKey of 4-benzyl-3-oxo-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]-1,4-benzoxazine-7-carboxamide?
The InChIKey is YPCRRTQJFWNPDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N5O5S/c32-24-17-36-23-15-19(7-12-22(23)31(24)16-18-5-2-1-3-6-18)25(33)29-20-8-10-21(11-9-20)37(34,35)30-26-27-13-4-14-28-26/h1-15H,16-17H2,(H,29,33)(H,27,28,30).
What are the key properties of 4-benzyl-3-oxo-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]-1,4-benzoxazine-7-carboxamide?
4-benzyl-3-oxo-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]-1,4-benzoxazine-7-carboxamide has a molecular weight of 515.55 g/mol, XLogP of 3.46, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-3-oxo-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]-1,4-benzoxazine-7-carboxamide is sourced from PubChem (CID 139779674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).