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

C20H18F2N6O4S — CID 25060091

IUPAC5-[[4-[(2,2-difluoro-3-oxo-4H-1,4-benzoxazin-6-yl)amino]-5-methylpyrimidin-2-yl]amino]-2-methylbenzenesulfonamide
SMILESCc1ccc(Nc2ncc(C)c(Nc3ccc4c(c3)NC(=O)C(F)(F)O4)n2)cc1S(N)(=O)=O
InChIInChI=1S/C20H18F2N6O4S/c1-10-3-4-13(8-16(10)33(23,30)31)26-19-24-9-11(2)17(28-19)25-12-5-6-15-14(7-12)27-18(29)20(21,22)32-15/h3-9H,1-2H3,(H,27,29)(H2,23,30,31)(H2,24,25,26,28)
InChIKeyXHPITBDVIJNQPG-UHFFFAOYSA-N
MW476.47 g/mol
LogP3.15
Rot. Bonds5

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

5-[[4-[(2,2-difluoro-3-oxo-4H-1,4-benzoxazin-6-yl)amino]-5-methylpyrimidin-2-yl]amino]-2-methylbenzenesulfonamide (PubChem CID 25060091) has the molecular formula C20H18F2N6O4S and a molecular weight of 476.47 g/mol. Its IUPAC name is 5-[[4-[(2,2-difluoro-3-oxo-4H-1,4-benzoxazin-6-yl)amino]-5-methylpyrimidin-2-yl]amino]-2-methylbenzenesulfonamide.

Molecular Properties

Compound Name5-[[4-[(2,2-difluoro-3-oxo-4H-1,4-benzoxazin-6-yl)amino]-5-methylpyrimidin-2-yl]amino]-2-methylbenzenesulfonamide
PubChem CID25060091
Molecular FormulaC20H18F2N6O4S
Molecular Weight476.47 g/mol
Exact Mass476.11
IUPAC Name5-[[4-[(2,2-difluoro-3-oxo-4H-1,4-benzoxazin-6-yl)amino]-5-methylpyrimidin-2-yl]amino]-2-methylbenzenesulfonamide
SMILESCc1ccc(Nc2ncc(C)c(Nc3ccc4c(c3)NC(=O)C(F)(F)O4)n2)cc1S(N)(=O)=O
InChIInChI=1S/C20H18F2N6O4S/c1-10-3-4-13(8-16(10)33(23,30)31)26-19-24-9-11(2)17(28-19)25-12-5-6-15-14(7-12)27-18(29)20(21,22)32-15/h3-9H,1-2H3,(H,27,29)(H2,23,30,31)(H2,24,25,26,28)
InChIKeyXHPITBDVIJNQPG-UHFFFAOYSA-N
XLogP3.15
TPSA148.33 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.47
LogP ≤ 53.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-[(2,2-difluoro-3-oxo-4H-1,4-benzoxazin-6-yl)amino]-5-methylpyrimidin-2-yl]amino]-2-methylbenzenesulfonamide?
The IUPAC name of 5-[[4-[(2,2-difluoro-3-oxo-4H-1,4-benzoxazin-6-yl)amino]-5-methylpyrimidin-2-yl]amino]-2-methylbenzenesulfonamide (CID 25060091) is 5-[[4-[(2,2-difluoro-3-oxo-4H-1,4-benzoxazin-6-yl)amino]-5-methylpyrimidin-2-yl]amino]-2-methylbenzenesulfonamide.
What is the SMILES notation for 5-[[4-[(2,2-difluoro-3-oxo-4H-1,4-benzoxazin-6-yl)amino]-5-methylpyrimidin-2-yl]amino]-2-methylbenzenesulfonamide?
The canonical SMILES for 5-[[4-[(2,2-difluoro-3-oxo-4H-1,4-benzoxazin-6-yl)amino]-5-methylpyrimidin-2-yl]amino]-2-methylbenzenesulfonamide is Cc1ccc(Nc2ncc(C)c(Nc3ccc4c(c3)NC(=O)C(F)(F)O4)n2)cc1S(N)(=O)=O.
What is the InChIKey of 5-[[4-[(2,2-difluoro-3-oxo-4H-1,4-benzoxazin-6-yl)amino]-5-methylpyrimidin-2-yl]amino]-2-methylbenzenesulfonamide?
The InChIKey is XHPITBDVIJNQPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F2N6O4S/c1-10-3-4-13(8-16(10)33(23,30)31)26-19-24-9-11(2)17(28-19)25-12-5-6-15-14(7-12)27-18(29)20(21,22)32-15/h3-9H,1-2H3,(H,27,29)(H2,23,30,31)(H2,24,25,26,28).
What are the key properties of 5-[[4-[(2,2-difluoro-3-oxo-4H-1,4-benzoxazin-6-yl)amino]-5-methylpyrimidin-2-yl]amino]-2-methylbenzenesulfonamide?
5-[[4-[(2,2-difluoro-3-oxo-4H-1,4-benzoxazin-6-yl)amino]-5-methylpyrimidin-2-yl]amino]-2-methylbenzenesulfonamide has a molecular weight of 476.47 g/mol, XLogP of 3.15, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[(2,2-difluoro-3-oxo-4H-1,4-benzoxazin-6-yl)amino]-5-methylpyrimidin-2-yl]amino]-2-methylbenzenesulfonamide is sourced from PubChem (CID 25060091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).