3-[[4-[(2,2-difluoro-3-oxo-4H-1,4-benzoxazin-6-yl)amino]-5-methylpyrimidin-2-yl]amino]benzenesulfonamide

C19H16F2N6O4S — CID 67046929

IUPAC3-[[4-[(2,2-difluoro-3-oxo-4H-1,4-benzoxazin-6-yl)amino]-5-methylpyrimidin-2-yl]amino]benzenesulfonamide
SMILESCc1cnc(Nc2cccc(S(N)(=O)=O)c2)nc1Nc1ccc2c(c1)NC(=O)C(F)(F)O2
InChIInChI=1S/C19H16F2N6O4S/c1-10-9-23-18(25-11-3-2-4-13(7-11)32(22,29)30)27-16(10)24-12-5-6-15-14(8-12)26-17(28)19(20,21)31-15/h2-9H,1H3,(H,26,28)(H2,22,29,30)(H2,23,24,25,27)
InChIKeyHVLJIZBQOBSBKA-UHFFFAOYSA-N
MW462.44 g/mol
LogP2.84
Rot. Bonds5

About 3-[[4-[(2,2-difluoro-3-oxo-4H-1,4-benzoxazin-6-yl)amino]-5-methylpyrimidin-2-yl]amino]benzenesulfonamide

3-[[4-[(2,2-difluoro-3-oxo-4H-1,4-benzoxazin-6-yl)amino]-5-methylpyrimidin-2-yl]amino]benzenesulfonamide (PubChem CID 67046929) has the molecular formula C19H16F2N6O4S and a molecular weight of 462.44 g/mol. Its IUPAC name is 3-[[4-[(2,2-difluoro-3-oxo-4H-1,4-benzoxazin-6-yl)amino]-5-methylpyrimidin-2-yl]amino]benzenesulfonamide.

Molecular Properties

Compound Name3-[[4-[(2,2-difluoro-3-oxo-4H-1,4-benzoxazin-6-yl)amino]-5-methylpyrimidin-2-yl]amino]benzenesulfonamide
PubChem CID67046929
Molecular FormulaC19H16F2N6O4S
Molecular Weight462.44 g/mol
Exact Mass462.09
IUPAC Name3-[[4-[(2,2-difluoro-3-oxo-4H-1,4-benzoxazin-6-yl)amino]-5-methylpyrimidin-2-yl]amino]benzenesulfonamide
SMILESCc1cnc(Nc2cccc(S(N)(=O)=O)c2)nc1Nc1ccc2c(c1)NC(=O)C(F)(F)O2
InChIInChI=1S/C19H16F2N6O4S/c1-10-9-23-18(25-11-3-2-4-13(7-11)32(22,29)30)27-16(10)24-12-5-6-15-14(8-12)26-17(28)19(20,21)31-15/h2-9H,1H3,(H,26,28)(H2,22,29,30)(H2,23,24,25,27)
InChIKeyHVLJIZBQOBSBKA-UHFFFAOYSA-N
XLogP2.84
TPSA148.33 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.44
LogP ≤ 52.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 3-[[4-[(2,2-difluoro-3-oxo-4H-1,4-benzoxazin-6-yl)amino]-5-methylpyrimidin-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

Fedratinib
CID 16722836
R-343
CID 10344820
1-[4-[methyl-[2-[(3-Sulfamoylphenyl)amino]pyrimidin-4-Yl]amino]phenyl]-3-[4-(Trifluoromethyloxy)phenyl]urea
CID 5329829
3-[[5-methyl-4-[(3-oxo-4H-1,4-benzoxazin-6-yl)amino]pyrimidin-2-yl]amino]benzenesulfonamide
CID 25127317
3-[[5-Methyl-4-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)amino]pyrimidin-2-yl]amino]benzenesulfonamide
CID 66660087
3-[[4-[(2,2-dimethyl-3-oxo-4H-1,4-benzoxazin-6-yl)amino]-5-methylpyrimidin-2-yl]amino]benzenesulfonamide
CID 67047547
N4-[(2,2-Difluoro-4H-benzo[1,4]oxazin-3-one)-6-yl]-5-fluoro-N2-[3-(methylaminocarbonylmethyleneoxy)phenyl]-2,4-pyrimidinediamine
CID 131704407
3-[[5-Cyano-2-(4-phenoxyanilino)pyrimidin-4-yl]amino]benzenesulfonamide
CID 44532692
3-[[5-methyl-4-[(2-oxo-3H-1,3-benzoxazol-5-yl)amino]pyrimidin-2-yl]amino]benzenesulfonamide
CID 168270856
3-[[5-fluoro-4-[(2-oxo-3H-1,3-benzoxazol-5-yl)amino]pyrimidin-2-yl]amino]benzenesulfonamide
CID 168287671
4-[[5-methyl-4-[(2-oxo-3H-1,3-benzoxazol-5-yl)amino]pyrimidin-2-yl]amino]benzenesulfonamide
CID 168293798
2-[4-[[5-Methyl-2-(3-sulfamoylanilino)pyrimidin-4-yl]amino]phenoxy]acetamide
CID 49830509

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(2,2-difluoro-3-oxo-4H-1,4-benzoxazin-6-yl)amino]-5-methylpyrimidin-2-yl]amino]benzenesulfonamide?
The IUPAC name of 3-[[4-[(2,2-difluoro-3-oxo-4H-1,4-benzoxazin-6-yl)amino]-5-methylpyrimidin-2-yl]amino]benzenesulfonamide (CID 67046929) is 3-[[4-[(2,2-difluoro-3-oxo-4H-1,4-benzoxazin-6-yl)amino]-5-methylpyrimidin-2-yl]amino]benzenesulfonamide.
What is the SMILES notation for 3-[[4-[(2,2-difluoro-3-oxo-4H-1,4-benzoxazin-6-yl)amino]-5-methylpyrimidin-2-yl]amino]benzenesulfonamide?
The canonical SMILES for 3-[[4-[(2,2-difluoro-3-oxo-4H-1,4-benzoxazin-6-yl)amino]-5-methylpyrimidin-2-yl]amino]benzenesulfonamide is Cc1cnc(Nc2cccc(S(N)(=O)=O)c2)nc1Nc1ccc2c(c1)NC(=O)C(F)(F)O2.
What is the InChIKey of 3-[[4-[(2,2-difluoro-3-oxo-4H-1,4-benzoxazin-6-yl)amino]-5-methylpyrimidin-2-yl]amino]benzenesulfonamide?
The InChIKey is HVLJIZBQOBSBKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F2N6O4S/c1-10-9-23-18(25-11-3-2-4-13(7-11)32(22,29)30)27-16(10)24-12-5-6-15-14(8-12)26-17(28)19(20,21)31-15/h2-9H,1H3,(H,26,28)(H2,22,29,30)(H2,23,24,25,27).
What are the key properties of 3-[[4-[(2,2-difluoro-3-oxo-4H-1,4-benzoxazin-6-yl)amino]-5-methylpyrimidin-2-yl]amino]benzenesulfonamide?
3-[[4-[(2,2-difluoro-3-oxo-4H-1,4-benzoxazin-6-yl)amino]-5-methylpyrimidin-2-yl]amino]benzenesulfonamide has a molecular weight of 462.44 g/mol, XLogP of 2.84, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[(2,2-difluoro-3-oxo-4H-1,4-benzoxazin-6-yl)amino]-5-methylpyrimidin-2-yl]amino]benzenesulfonamide is sourced from PubChem (CID 67046929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).