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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[[4-(3-oxo-4H-1,4-benzoxazin-6-yl)-2-pyridinyl]amino]benzenesulfonamide
CID 10430851
6-[2-(4-fluoroanilino)pyrimidin-4-yl]-4H-1,4-benzoxazin-3-one
CID 10042614
3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzenesulfonamide
CID 14347156
N-[3-(2-methylpyrimidin-4-yl)phenyl]-3-oxo-4H-1,4-benzoxazine-6-sulfonamide
CID 39833657
3-[[4-[2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-4-pyridinyl]pyrimidin-2-yl]amino]benzenesulfonamide
CID 71458572
6-[6-(4-chlorophenyl)-2-pyridinyl]-4H-1,4-benzoxazin-3-one
CID 86093145
3-[[4-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-2-pyridinyl]amino]benzamide;3-[[4-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-2-pyridinyl]amino]benzenesulfonamide;4-[[4-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-2-pyridinyl]amino]benzenesulfonamide;3-[[4-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-2-pyridinyl]amino]benzonitrile;4-[[4-(3-oxo-4H-1,4-benzoxazin-6-yl)-2-pyridinyl]amino]benzenesulfonamide
CID 158272294
3-[[4-(5-amino-1H-benzimidazol-4-yl)pyrimidin-2-yl]amino]benzenesulfonamide;ethane
CID 143712190
2,5-difluoro-N-[3-[5-[2-[(3-oxo-4H-1,4-benzoxazin-6-yl)amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]benzamide
CID 67104367
4-[[4-(3-phenyl-2,1-benzoxazol-5-yl)pyrimidin-2-yl]amino]benzenesulfonamide
CID 10114338
6-(2-amino-1,3-thiazol-4-yl)-4H-1,4-benzoxazin-3-one
CID 2061961
6-(2-cyclopropyl-1,3-thiazol-4-yl)-4H-1,4-benzoxazin-3-one
CID 35618773

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).