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

C24H20N6O4S — CID 58933914

IUPAC3-[[4-[3-oxo-4-(pyridin-3-ylmethyl)-1,4-benzoxazin-6-yl]pyrimidin-2-yl]amino]benzenesulfonamide
SMILESNS(=O)(=O)c1cccc(Nc2nccc(-c3ccc4c(c3)N(Cc3cccnc3)C(=O)CO4)n2)c1
InChIInChI=1S/C24H20N6O4S/c25-35(32,33)19-5-1-4-18(12-19)28-24-27-10-8-20(29-24)17-6-7-22-21(11-17)30(23(31)15-34-22)14-16-3-2-9-26-13-16/h1-13H,14-15H2,(H2,25,32,33)(H,27,28,29)
InChIKeyYOPIGVPZTFETKD-UHFFFAOYSA-N
MW488.53 g/mol
LogP2.86
Rot. Bonds6

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

3-[[4-[3-oxo-4-(pyridin-3-ylmethyl)-1,4-benzoxazin-6-yl]pyrimidin-2-yl]amino]benzenesulfonamide (PubChem CID 58933914) has the molecular formula C24H20N6O4S and a molecular weight of 488.53 g/mol. Its IUPAC name is 3-[[4-[3-oxo-4-(pyridin-3-ylmethyl)-1,4-benzoxazin-6-yl]pyrimidin-2-yl]amino]benzenesulfonamide.

Molecular Properties

Compound Name3-[[4-[3-oxo-4-(pyridin-3-ylmethyl)-1,4-benzoxazin-6-yl]pyrimidin-2-yl]amino]benzenesulfonamide
PubChem CID58933914
Molecular FormulaC24H20N6O4S
Molecular Weight488.53 g/mol
Exact Mass488.13
IUPAC Name3-[[4-[3-oxo-4-(pyridin-3-ylmethyl)-1,4-benzoxazin-6-yl]pyrimidin-2-yl]amino]benzenesulfonamide
SMILESNS(=O)(=O)c1cccc(Nc2nccc(-c3ccc4c(c3)N(Cc3cccnc3)C(=O)CO4)n2)c1
InChIInChI=1S/C24H20N6O4S/c25-35(32,33)19-5-1-4-18(12-19)28-24-27-10-8-20(29-24)17-6-7-22-21(11-17)30(23(31)15-34-22)14-16-3-2-9-26-13-16/h1-13H,14-15H2,(H2,25,32,33)(H,27,28,29)
InChIKeyYOPIGVPZTFETKD-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

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[3-oxo-4-(pyridin-3-ylmethyl)-1,4-benzoxazin-6-yl]pyrimidin-2-yl]amino]benzenesulfonamide?
The IUPAC name of 3-[[4-[3-oxo-4-(pyridin-3-ylmethyl)-1,4-benzoxazin-6-yl]pyrimidin-2-yl]amino]benzenesulfonamide (CID 58933914) is 3-[[4-[3-oxo-4-(pyridin-3-ylmethyl)-1,4-benzoxazin-6-yl]pyrimidin-2-yl]amino]benzenesulfonamide.
What is the SMILES notation for 3-[[4-[3-oxo-4-(pyridin-3-ylmethyl)-1,4-benzoxazin-6-yl]pyrimidin-2-yl]amino]benzenesulfonamide?
The canonical SMILES for 3-[[4-[3-oxo-4-(pyridin-3-ylmethyl)-1,4-benzoxazin-6-yl]pyrimidin-2-yl]amino]benzenesulfonamide is NS(=O)(=O)c1cccc(Nc2nccc(-c3ccc4c(c3)N(Cc3cccnc3)C(=O)CO4)n2)c1.
What is the InChIKey of 3-[[4-[3-oxo-4-(pyridin-3-ylmethyl)-1,4-benzoxazin-6-yl]pyrimidin-2-yl]amino]benzenesulfonamide?
The InChIKey is YOPIGVPZTFETKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N6O4S/c25-35(32,33)19-5-1-4-18(12-19)28-24-27-10-8-20(29-24)17-6-7-22-21(11-17)30(23(31)15-34-22)14-16-3-2-9-26-13-16/h1-13H,14-15H2,(H2,25,32,33)(H,27,28,29).
What are the key properties of 3-[[4-[3-oxo-4-(pyridin-3-ylmethyl)-1,4-benzoxazin-6-yl]pyrimidin-2-yl]amino]benzenesulfonamide?
3-[[4-[3-oxo-4-(pyridin-3-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 3-[[4-[3-oxo-4-(pyridin-3-ylmethyl)-1,4-benzoxazin-6-yl]pyrimidin-2-yl]amino]benzenesulfonamide is sourced from PubChem (CID 58933914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).