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

C18H15N5O4S — CID 10475912

IUPAC3-[[4-(3-oxo-4H-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]benzenesulfonamide
SMILESNS(=O)(=O)c1cccc(Nc2nccc(-c3ccc4c(c3)NC(=O)CO4)n2)c1
InChIInChI=1S/C18H15N5O4S/c19-28(25,26)13-3-1-2-12(9-13)21-18-20-7-6-14(23-18)11-4-5-16-15(8-11)22-17(24)10-27-16/h1-9H,10H2,(H,22,24)(H2,19,25,26)(H,20,21,23)
InChIKeyULNYIKZLKOTZEE-UHFFFAOYSA-N
MW397.42 g/mol
LogP1.87
Rot. Bonds4

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

3-[[4-(3-oxo-4H-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]benzenesulfonamide (PubChem CID 10475912) has the molecular formula C18H15N5O4S and a molecular weight of 397.42 g/mol. Its IUPAC name is 3-[[4-(3-oxo-4H-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]benzenesulfonamide.

Molecular Properties

Compound Name3-[[4-(3-oxo-4H-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]benzenesulfonamide
PubChem CID10475912
Molecular FormulaC18H15N5O4S
Molecular Weight397.42 g/mol
Exact Mass397.08
IUPAC Name3-[[4-(3-oxo-4H-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]benzenesulfonamide
SMILESNS(=O)(=O)c1cccc(Nc2nccc(-c3ccc4c(c3)NC(=O)CO4)n2)c1
InChIInChI=1S/C18H15N5O4S/c19-28(25,26)13-3-1-2-12(9-13)21-18-20-7-6-14(23-18)11-4-5-16-15(8-11)22-17(24)10-27-16/h1-9H,10H2,(H,22,24)(H2,19,25,26)(H,20,21,23)
InChIKeyULNYIKZLKOTZEE-UHFFFAOYSA-N
XLogP1.87
TPSA136.30 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.42
LogP ≤ 51.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(3-oxo-4H-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]benzenesulfonamide?
The IUPAC name of 3-[[4-(3-oxo-4H-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]benzenesulfonamide (CID 10475912) is 3-[[4-(3-oxo-4H-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]benzenesulfonamide.
What is the SMILES notation for 3-[[4-(3-oxo-4H-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]benzenesulfonamide?
The canonical SMILES for 3-[[4-(3-oxo-4H-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]benzenesulfonamide is NS(=O)(=O)c1cccc(Nc2nccc(-c3ccc4c(c3)NC(=O)CO4)n2)c1.
What is the InChIKey of 3-[[4-(3-oxo-4H-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]benzenesulfonamide?
The InChIKey is ULNYIKZLKOTZEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N5O4S/c19-28(25,26)13-3-1-2-12(9-13)21-18-20-7-6-14(23-18)11-4-5-16-15(8-11)22-17(24)10-27-16/h1-9H,10H2,(H,22,24)(H2,19,25,26)(H,20,21,23).
What are the key properties of 3-[[4-(3-oxo-4H-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]benzenesulfonamide?
3-[[4-(3-oxo-4H-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]benzenesulfonamide has a molecular weight of 397.42 g/mol, XLogP of 1.87, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(3-oxo-4H-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]benzenesulfonamide is sourced from PubChem (CID 10475912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).