4-[[4-[3-oxo-4-(pyridin-2-ylmethyl)-1,4-benzoxazin-6-yl]pyrimidin-2-yl]amino]benzenesulfonamide

C24H20N6O4S — CID 58933915

IUPAC4-[[4-[3-oxo-4-(pyridin-2-ylmethyl)-1,4-benzoxazin-6-yl]pyrimidin-2-yl]amino]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(Nc2nccc(-c3ccc4c(c3)N(Cc3ccccn3)C(=O)CO4)n2)cc1
InChIInChI=1S/C24H20N6O4S/c25-35(32,33)19-7-5-17(6-8-19)28-24-27-12-10-20(29-24)16-4-9-22-21(13-16)30(23(31)15-34-22)14-18-3-1-2-11-26-18/h1-13H,14-15H2,(H2,25,32,33)(H,27,28,29)
InChIKeyRTRPIUJSWRAGRT-UHFFFAOYSA-N
MW488.53 g/mol
LogP2.86
Rot. Bonds6

About 4-[[4-[3-oxo-4-(pyridin-2-ylmethyl)-1,4-benzoxazin-6-yl]pyrimidin-2-yl]amino]benzenesulfonamide

4-[[4-[3-oxo-4-(pyridin-2-ylmethyl)-1,4-benzoxazin-6-yl]pyrimidin-2-yl]amino]benzenesulfonamide (PubChem CID 58933915) has the molecular formula C24H20N6O4S and a molecular weight of 488.53 g/mol. Its IUPAC name is 4-[[4-[3-oxo-4-(pyridin-2-ylmethyl)-1,4-benzoxazin-6-yl]pyrimidin-2-yl]amino]benzenesulfonamide.

Molecular Properties

Compound Name4-[[4-[3-oxo-4-(pyridin-2-ylmethyl)-1,4-benzoxazin-6-yl]pyrimidin-2-yl]amino]benzenesulfonamide
PubChem CID58933915
Molecular FormulaC24H20N6O4S
Molecular Weight488.53 g/mol
Exact Mass488.13
IUPAC Name4-[[4-[3-oxo-4-(pyridin-2-ylmethyl)-1,4-benzoxazin-6-yl]pyrimidin-2-yl]amino]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(Nc2nccc(-c3ccc4c(c3)N(Cc3ccccn3)C(=O)CO4)n2)cc1
InChIInChI=1S/C24H20N6O4S/c25-35(32,33)19-7-5-17(6-8-19)28-24-27-12-10-20(29-24)16-4-9-22-21(13-16)30(23(31)15-34-22)14-18-3-1-2-11-26-18/h1-13H,14-15H2,(H2,25,32,33)(H,27,28,29)
InChIKeyRTRPIUJSWRAGRT-UHFFFAOYSA-N
XLogP2.86
TPSA140.40 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.53
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-[[4-[3-oxo-4-(pyridin-2-ylmethyl)-1,4-benzoxazin-6-yl]pyrimidin-2-yl]amino]benzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-[2-(4-isoquinolin-1-ylpiperazin-1-yl)ethyl]-4H-1,4-benzoxazin-3-one
CID 10023176
6-[2-[4-(2-methylquinazolin-5-yl)piperazin-1-yl]ethyl]-4H-1,4-benzoxazin-3-one
CID 10341129
4-(3-Methoxyanilino)-6-(3-morpholin-4-ylpropyl)pyrimido[5,4-g][1,4]benzoxazin-7-one
CID 122417740
4-Ethyl-6-[[5-fluoro-4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-yl]amino]-8-[(4-methylpiperazin-1-yl)methyl]-1,4-benzoxazin-3-one
CID 168269275
4-Ethyl-6-[[5-fluoro-4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-yl]amino]-8-[(4-methylsulfonylpiperazin-1-yl)methyl]-1,4-benzoxazin-3-one
CID 168291402
8-[(4-Acetylpiperazin-1-yl)methyl]-4-ethyl-6-[[5-fluoro-4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-yl]amino]-1,4-benzoxazin-3-one
CID 168296796
N-[2-(dimethylamino)ethyl]-4-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]benzenesulfonamide
CID 139390037
1-[4-[6-[[5-Fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]ethanone
CID 139390056
2-(Dimethylamino)-1-[4-[2-fluoro-4-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone
CID 139390291
3-[[5-Fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]benzenesulfonamide
CID 139410430
2-(4-tert-butylphenoxy)-N-{4-[(pyrimidin-2-yl)sulfamoyl]phenyl}acetamide
CID 1183047
4-Anilino-6-(3-morpholin-4-ylpropyl)pyrimido[5,4-g][1,4]benzoxazin-7-one
CID 127030242

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[3-oxo-4-(pyridin-2-ylmethyl)-1,4-benzoxazin-6-yl]pyrimidin-2-yl]amino]benzenesulfonamide?
The IUPAC name of 4-[[4-[3-oxo-4-(pyridin-2-ylmethyl)-1,4-benzoxazin-6-yl]pyrimidin-2-yl]amino]benzenesulfonamide (CID 58933915) is 4-[[4-[3-oxo-4-(pyridin-2-ylmethyl)-1,4-benzoxazin-6-yl]pyrimidin-2-yl]amino]benzenesulfonamide.
What is the SMILES notation for 4-[[4-[3-oxo-4-(pyridin-2-ylmethyl)-1,4-benzoxazin-6-yl]pyrimidin-2-yl]amino]benzenesulfonamide?
The canonical SMILES for 4-[[4-[3-oxo-4-(pyridin-2-ylmethyl)-1,4-benzoxazin-6-yl]pyrimidin-2-yl]amino]benzenesulfonamide is NS(=O)(=O)c1ccc(Nc2nccc(-c3ccc4c(c3)N(Cc3ccccn3)C(=O)CO4)n2)cc1.
What is the InChIKey of 4-[[4-[3-oxo-4-(pyridin-2-ylmethyl)-1,4-benzoxazin-6-yl]pyrimidin-2-yl]amino]benzenesulfonamide?
The InChIKey is RTRPIUJSWRAGRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N6O4S/c25-35(32,33)19-7-5-17(6-8-19)28-24-27-12-10-20(29-24)16-4-9-22-21(13-16)30(23(31)15-34-22)14-18-3-1-2-11-26-18/h1-13H,14-15H2,(H2,25,32,33)(H,27,28,29).
What are the key properties of 4-[[4-[3-oxo-4-(pyridin-2-ylmethyl)-1,4-benzoxazin-6-yl]pyrimidin-2-yl]amino]benzenesulfonamide?
4-[[4-[3-oxo-4-(pyridin-2-ylmethyl)-1,4-benzoxazin-6-yl]pyrimidin-2-yl]amino]benzenesulfonamide has a molecular weight of 488.53 g/mol, XLogP of 2.86, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[3-oxo-4-(pyridin-2-ylmethyl)-1,4-benzoxazin-6-yl]pyrimidin-2-yl]amino]benzenesulfonamide is sourced from PubChem (CID 58933915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).