4-[2-cyano-4-(trifluoromethyl)phenyl]-N-pyrimidin-4-yl-2,3-dihydro-1,4-benzoxazine-7-sulfonamide

C20H14F3N5O3S — CID 71711696

IUPAC4-[2-cyano-4-(trifluoromethyl)phenyl]-N-pyrimidin-4-yl-2,3-dihydro-1,4-benzoxazine-7-sulfonamide
SMILESN#Cc1cc(C(F)(F)F)ccc1N1CCOc2cc(S(=O)(=O)Nc3ccncn3)ccc21
InChIInChI=1S/C20H14F3N5O3S/c21-20(22,23)14-1-3-16(13(9-14)11-24)28-7-8-31-18-10-15(2-4-17(18)28)32(29,30)27-19-5-6-25-12-26-19/h1-6,9-10,12H,7-8H2,(H,25,26,27)
InChIKeyUIMPCHDIZWNKAO-UHFFFAOYSA-N
MW461.43 g/mol
LogP3.70
Rot. Bonds4

About 4-[2-cyano-4-(trifluoromethyl)phenyl]-N-pyrimidin-4-yl-2,3-dihydro-1,4-benzoxazine-7-sulfonamide

4-[2-cyano-4-(trifluoromethyl)phenyl]-N-pyrimidin-4-yl-2,3-dihydro-1,4-benzoxazine-7-sulfonamide (PubChem CID 71711696) has the molecular formula C20H14F3N5O3S and a molecular weight of 461.43 g/mol. Its IUPAC name is 4-[2-cyano-4-(trifluoromethyl)phenyl]-N-pyrimidin-4-yl-2,3-dihydro-1,4-benzoxazine-7-sulfonamide.

Molecular Properties

Compound Name4-[2-cyano-4-(trifluoromethyl)phenyl]-N-pyrimidin-4-yl-2,3-dihydro-1,4-benzoxazine-7-sulfonamide
PubChem CID71711696
Molecular FormulaC20H14F3N5O3S
Molecular Weight461.43 g/mol
Exact Mass461.08
IUPAC Name4-[2-cyano-4-(trifluoromethyl)phenyl]-N-pyrimidin-4-yl-2,3-dihydro-1,4-benzoxazine-7-sulfonamide
SMILESN#Cc1cc(C(F)(F)F)ccc1N1CCOc2cc(S(=O)(=O)Nc3ccncn3)ccc21
InChIInChI=1S/C20H14F3N5O3S/c21-20(22,23)14-1-3-16(13(9-14)11-24)28-7-8-31-18-10-15(2-4-17(18)28)32(29,30)27-19-5-6-25-12-26-19/h1-6,9-10,12H,7-8H2,(H,25,26,27)
InChIKeyUIMPCHDIZWNKAO-UHFFFAOYSA-N
XLogP3.70
TPSA108.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.43
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[2-cyano-4-(trifluoromethyl)phenyl]-N-pyrimidin-4-yl-2,3-dihydro-1,4-benzoxazine-7-sulfonamide?
The IUPAC name of 4-[2-cyano-4-(trifluoromethyl)phenyl]-N-pyrimidin-4-yl-2,3-dihydro-1,4-benzoxazine-7-sulfonamide (CID 71711696) is 4-[2-cyano-4-(trifluoromethyl)phenyl]-N-pyrimidin-4-yl-2,3-dihydro-1,4-benzoxazine-7-sulfonamide.
What is the SMILES notation for 4-[2-cyano-4-(trifluoromethyl)phenyl]-N-pyrimidin-4-yl-2,3-dihydro-1,4-benzoxazine-7-sulfonamide?
The canonical SMILES for 4-[2-cyano-4-(trifluoromethyl)phenyl]-N-pyrimidin-4-yl-2,3-dihydro-1,4-benzoxazine-7-sulfonamide is N#Cc1cc(C(F)(F)F)ccc1N1CCOc2cc(S(=O)(=O)Nc3ccncn3)ccc21.
What is the InChIKey of 4-[2-cyano-4-(trifluoromethyl)phenyl]-N-pyrimidin-4-yl-2,3-dihydro-1,4-benzoxazine-7-sulfonamide?
The InChIKey is UIMPCHDIZWNKAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F3N5O3S/c21-20(22,23)14-1-3-16(13(9-14)11-24)28-7-8-31-18-10-15(2-4-17(18)28)32(29,30)27-19-5-6-25-12-26-19/h1-6,9-10,12H,7-8H2,(H,25,26,27).
What are the key properties of 4-[2-cyano-4-(trifluoromethyl)phenyl]-N-pyrimidin-4-yl-2,3-dihydro-1,4-benzoxazine-7-sulfonamide?
4-[2-cyano-4-(trifluoromethyl)phenyl]-N-pyrimidin-4-yl-2,3-dihydro-1,4-benzoxazine-7-sulfonamide has a molecular weight of 461.43 g/mol, XLogP of 3.70, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-cyano-4-(trifluoromethyl)phenyl]-N-pyrimidin-4-yl-2,3-dihydro-1,4-benzoxazine-7-sulfonamide is sourced from PubChem (CID 71711696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).