3-oxo-N-(5-pyrimidin-5-yl-2-pyridinyl)-4H-1,4-benzoxazine-6-sulfonamide

C17H13N5O4S — CID 167959495

IUPAC3-oxo-N-(5-pyrimidin-5-yl-2-pyridinyl)-4H-1,4-benzoxazine-6-sulfonamide
SMILESO=C1COc2ccc(S(=O)(=O)Nc3ccc(-c4cncnc4)cn3)cc2N1
InChIInChI=1S/C17H13N5O4S/c23-17-9-26-15-3-2-13(5-14(15)21-17)27(24,25)22-16-4-1-11(8-20-16)12-6-18-10-19-7-12/h1-8,10H,9H2,(H,20,22)(H,21,23)
InChIKeyRAYLTKLZQWJPTI-UHFFFAOYSA-N
MW383.39 g/mol
LogP1.67
Rot. Bonds4

About 3-oxo-N-(5-pyrimidin-5-yl-2-pyridinyl)-4H-1,4-benzoxazine-6-sulfonamide

3-oxo-N-(5-pyrimidin-5-yl-2-pyridinyl)-4H-1,4-benzoxazine-6-sulfonamide (PubChem CID 167959495) has the molecular formula C17H13N5O4S and a molecular weight of 383.39 g/mol. Its IUPAC name is 3-oxo-N-(5-pyrimidin-5-yl-2-pyridinyl)-4H-1,4-benzoxazine-6-sulfonamide.

Molecular Properties

Compound Name3-oxo-N-(5-pyrimidin-5-yl-2-pyridinyl)-4H-1,4-benzoxazine-6-sulfonamide
PubChem CID167959495
Molecular FormulaC17H13N5O4S
Molecular Weight383.39 g/mol
Exact Mass383.07
IUPAC Name3-oxo-N-(5-pyrimidin-5-yl-2-pyridinyl)-4H-1,4-benzoxazine-6-sulfonamide
SMILESO=C1COc2ccc(S(=O)(=O)Nc3ccc(-c4cncnc4)cn3)cc2N1
InChIInChI=1S/C17H13N5O4S/c23-17-9-26-15-3-2-13(5-14(15)21-17)27(24,25)22-16-4-1-11(8-20-16)12-6-18-10-19-7-12/h1-8,10H,9H2,(H,20,22)(H,21,23)
InChIKeyRAYLTKLZQWJPTI-UHFFFAOYSA-N
XLogP1.67
TPSA123.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.39
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-(3,4-dichlorophenyl)-3-oxo-4H-1,4-benzoxazine-6-sulfonamide
CID 31699666
N-(1-ethyl-5-methylpyrazol-3-yl)-3-oxo-4H-1,4-benzoxazine-6-sulfonamide
CID 16673059
N-ethyl-3-oxo-4H-1,4-benzoxazine-6-sulfonamide
CID 15943400
N-(2-methoxyphenyl)-3-oxo-4H-1,4-benzoxazine-6-sulfonamide
CID 16615768
3-oxo-N-(2,3,4-trifluorophenyl)-4H-1,4-benzoxazine-6-sulfonamide
CID 18147171
3-oxo-N-(2-oxo-1,3-dihydroindol-5-yl)-4H-1,4-benzoxazine-6-sulfonamide
CID 46962935
3-oxo-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]-4H-1,4-benzoxazine-6-sulfonamide
CID 16615876
N-[2-(methylamino)ethyl]-3-oxo-4H-1,4-benzoxazine-6-sulfonamide
CID 62658542
N-(2-fluoro-4-methylphenyl)-3-oxo-4H-1,4-benzoxazine-6-sulfonamide
CID 16615807
N-[3-(2-methylpyrimidin-4-yl)phenyl]-3-oxo-4H-1,4-benzoxazine-6-sulfonamide
CID 39833657
N-[4-methoxy-3-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonylamino]phenyl]acetamide
CID 16615850
3-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonylamino]benzoic acid
CID 18230441

Frequently Asked Questions

What is the IUPAC name of 3-oxo-N-(5-pyrimidin-5-yl-2-pyridinyl)-4H-1,4-benzoxazine-6-sulfonamide?
The IUPAC name of 3-oxo-N-(5-pyrimidin-5-yl-2-pyridinyl)-4H-1,4-benzoxazine-6-sulfonamide (CID 167959495) is 3-oxo-N-(5-pyrimidin-5-yl-2-pyridinyl)-4H-1,4-benzoxazine-6-sulfonamide.
What is the SMILES notation for 3-oxo-N-(5-pyrimidin-5-yl-2-pyridinyl)-4H-1,4-benzoxazine-6-sulfonamide?
The canonical SMILES for 3-oxo-N-(5-pyrimidin-5-yl-2-pyridinyl)-4H-1,4-benzoxazine-6-sulfonamide is O=C1COc2ccc(S(=O)(=O)Nc3ccc(-c4cncnc4)cn3)cc2N1.
What is the InChIKey of 3-oxo-N-(5-pyrimidin-5-yl-2-pyridinyl)-4H-1,4-benzoxazine-6-sulfonamide?
The InChIKey is RAYLTKLZQWJPTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N5O4S/c23-17-9-26-15-3-2-13(5-14(15)21-17)27(24,25)22-16-4-1-11(8-20-16)12-6-18-10-19-7-12/h1-8,10H,9H2,(H,20,22)(H,21,23).
What are the key properties of 3-oxo-N-(5-pyrimidin-5-yl-2-pyridinyl)-4H-1,4-benzoxazine-6-sulfonamide?
3-oxo-N-(5-pyrimidin-5-yl-2-pyridinyl)-4H-1,4-benzoxazine-6-sulfonamide has a molecular weight of 383.39 g/mol, XLogP of 1.67, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-N-(5-pyrimidin-5-yl-2-pyridinyl)-4H-1,4-benzoxazine-6-sulfonamide is sourced from PubChem (CID 167959495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).