4-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]methyl]-N-piperidin-4-ylbenzenesulfonamide

C27H31F2N5O3S — CID 159817131

IUPAC4-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]methyl]-N-piperidin-4-ylbenzenesulfonamide
SMILESCC(C)N1CCOc2c(F)cc(-c3nc(Cc4ccc(S(=O)(=O)NC5CCNCC5)cc4)ncc3F)cc21
InChIInChI=1S/C27H31F2N5O3S/c1-17(2)34-11-12-37-27-22(28)14-19(15-24(27)34)26-23(29)16-31-25(32-26)13-18-3-5-21(6-4-18)38(35,36)33-20-7-9-30-10-8-20/h3-6,14-17,20,30,33H,7-13H2,1-2H3
InChIKeyVRSZYNGJRMAJRV-UHFFFAOYSA-N
MW543.64 g/mol
LogP3.65
Rot. Bonds7

About 4-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]methyl]-N-piperidin-4-ylbenzenesulfonamide

4-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]methyl]-N-piperidin-4-ylbenzenesulfonamide (PubChem CID 159817131) has the molecular formula C27H31F2N5O3S and a molecular weight of 543.64 g/mol. Its IUPAC name is 4-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]methyl]-N-piperidin-4-ylbenzenesulfonamide.

Molecular Properties

Compound Name4-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]methyl]-N-piperidin-4-ylbenzenesulfonamide
PubChem CID159817131
Molecular FormulaC27H31F2N5O3S
Molecular Weight543.64 g/mol
Exact Mass543.21
IUPAC Name4-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]methyl]-N-piperidin-4-ylbenzenesulfonamide
SMILESCC(C)N1CCOc2c(F)cc(-c3nc(Cc4ccc(S(=O)(=O)NC5CCNCC5)cc4)ncc3F)cc21
InChIInChI=1S/C27H31F2N5O3S/c1-17(2)34-11-12-37-27-22(28)14-19(15-24(27)34)26-23(29)16-31-25(32-26)13-18-3-5-21(6-4-18)38(35,36)33-20-7-9-30-10-8-20/h3-6,14-17,20,30,33H,7-13H2,1-2H3
InChIKeyVRSZYNGJRMAJRV-UHFFFAOYSA-N
XLogP3.65
TPSA96.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.64
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]methyl]-N-piperidin-4-ylbenzenesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]methyl]-N-piperidin-4-ylbenzenesulfonamide?
The IUPAC name of 4-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]methyl]-N-piperidin-4-ylbenzenesulfonamide (CID 159817131) is 4-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]methyl]-N-piperidin-4-ylbenzenesulfonamide.
What is the SMILES notation for 4-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]methyl]-N-piperidin-4-ylbenzenesulfonamide?
The canonical SMILES for 4-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]methyl]-N-piperidin-4-ylbenzenesulfonamide is CC(C)N1CCOc2c(F)cc(-c3nc(Cc4ccc(S(=O)(=O)NC5CCNCC5)cc4)ncc3F)cc21.
What is the InChIKey of 4-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]methyl]-N-piperidin-4-ylbenzenesulfonamide?
The InChIKey is VRSZYNGJRMAJRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31F2N5O3S/c1-17(2)34-11-12-37-27-22(28)14-19(15-24(27)34)26-23(29)16-31-25(32-26)13-18-3-5-21(6-4-18)38(35,36)33-20-7-9-30-10-8-20/h3-6,14-17,20,30,33H,7-13H2,1-2H3.
What are the key properties of 4-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]methyl]-N-piperidin-4-ylbenzenesulfonamide?
4-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]methyl]-N-piperidin-4-ylbenzenesulfonamide has a molecular weight of 543.64 g/mol, XLogP of 3.65, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]methyl]-N-piperidin-4-ylbenzenesulfonamide is sourced from PubChem (CID 159817131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).