2-[3-oxo-6-[(pyrazine-2-carbonylamino)sulfamoyl]-1,4-benzoxazin-4-yl]acetic acid

C15H13N5O7S — CID 30868095

IUPAC2-[3-oxo-6-[(pyrazine-2-carbonylamino)sulfamoyl]-1,4-benzoxazin-4-yl]acetic acid
SMILESO=C(O)CN1C(=O)COc2ccc(S(=O)(=O)NNC(=O)c3cnccn3)cc21
InChIInChI=1S/C15H13N5O7S/c21-13-8-27-12-2-1-9(5-11(12)20(13)7-14(22)23)28(25,26)19-18-15(24)10-6-16-3-4-17-10/h1-6,19H,7-8H2,(H,18,24)(H,22,23)
InChIKeySSHYMPYEHZURSN-UHFFFAOYSA-N
MW407.36 g/mol
LogP-1.09
Rot. Bonds6

About 2-[3-oxo-6-[(pyrazine-2-carbonylamino)sulfamoyl]-1,4-benzoxazin-4-yl]acetic acid

2-[3-oxo-6-[(pyrazine-2-carbonylamino)sulfamoyl]-1,4-benzoxazin-4-yl]acetic acid (PubChem CID 30868095) has the molecular formula C15H13N5O7S and a molecular weight of 407.36 g/mol. Its IUPAC name is 2-[3-oxo-6-[(pyrazine-2-carbonylamino)sulfamoyl]-1,4-benzoxazin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[3-oxo-6-[(pyrazine-2-carbonylamino)sulfamoyl]-1,4-benzoxazin-4-yl]acetic acid
PubChem CID30868095
Molecular FormulaC15H13N5O7S
Molecular Weight407.36 g/mol
Exact Mass407.05
IUPAC Name2-[3-oxo-6-[(pyrazine-2-carbonylamino)sulfamoyl]-1,4-benzoxazin-4-yl]acetic acid
SMILESO=C(O)CN1C(=O)COc2ccc(S(=O)(=O)NNC(=O)c3cnccn3)cc21
InChIInChI=1S/C15H13N5O7S/c21-13-8-27-12-2-1-9(5-11(12)20(13)7-14(22)23)28(25,26)19-18-15(24)10-6-16-3-4-17-10/h1-6,19H,7-8H2,(H,18,24)(H,22,23)
InChIKeySSHYMPYEHZURSN-UHFFFAOYSA-N
XLogP-1.09
TPSA167.89 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.36
LogP ≤ 5-1.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[6-[[(1-methylpyrrole-2-carbonyl)amino]sulfamoyl]-3-oxo-1,4-benzoxazin-4-yl]acetic acid
CID 30766383
2-[6-[[(1-ethyl-2-methylbenzimidazole-5-carbonyl)amino]sulfamoyl]-3-oxo-1,4-benzoxazin-4-yl]acetic acid
CID 30867393
2-[6-[(2-acetylphenyl)sulfamoyl]-3-oxo-1,4-benzoxazin-4-yl]acetic acid
CID 30766313
2-[6-[(3-chloro-4-methylphenyl)sulfamoyl]-3-oxo-1,4-benzoxazin-4-yl]acetic acid
CID 30766221
2-[6-[(2-fluoro-4-methylphenyl)sulfamoyl]-3-oxo-1,4-benzoxazin-4-yl]acetic acid
CID 30766281
2-[3-oxo-6-[(4-propan-2-yloxycarbonylphenyl)sulfamoyl]-1,4-benzoxazin-4-yl]acetic acid
CID 30766363
N'-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]pyridine-2-carbohydrazide
CID 16615764
N-cyclohexyl-2-(6-ethylsulfonyl-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 95917193
N-[4-methylsulfanyl-1-oxo-1-[2-(pyrazine-2-carbonyl)hydrazinyl]butan-2-yl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 22109191
N-(3-methylphenyl)-2-[3-oxo-6-(propan-2-ylsulfamoyl)-1,4-benzoxazin-4-yl]acetamide
CID 20914837
2-(3-oxo-6-pyrrolidin-1-ylsulfonyl-1,4-benzoxazin-4-yl)-N-propan-2-ylacetamide
CID 20861558
N-butyl-2-[6-(diethylsulfamoyl)-3-oxo-1,4-benzoxazin-4-yl]acetamide
CID 122175525

Frequently Asked Questions

What is the IUPAC name of 2-[3-oxo-6-[(pyrazine-2-carbonylamino)sulfamoyl]-1,4-benzoxazin-4-yl]acetic acid?
The IUPAC name of 2-[3-oxo-6-[(pyrazine-2-carbonylamino)sulfamoyl]-1,4-benzoxazin-4-yl]acetic acid (CID 30868095) is 2-[3-oxo-6-[(pyrazine-2-carbonylamino)sulfamoyl]-1,4-benzoxazin-4-yl]acetic acid.
What is the SMILES notation for 2-[3-oxo-6-[(pyrazine-2-carbonylamino)sulfamoyl]-1,4-benzoxazin-4-yl]acetic acid?
The canonical SMILES for 2-[3-oxo-6-[(pyrazine-2-carbonylamino)sulfamoyl]-1,4-benzoxazin-4-yl]acetic acid is O=C(O)CN1C(=O)COc2ccc(S(=O)(=O)NNC(=O)c3cnccn3)cc21.
What is the InChIKey of 2-[3-oxo-6-[(pyrazine-2-carbonylamino)sulfamoyl]-1,4-benzoxazin-4-yl]acetic acid?
The InChIKey is SSHYMPYEHZURSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N5O7S/c21-13-8-27-12-2-1-9(5-11(12)20(13)7-14(22)23)28(25,26)19-18-15(24)10-6-16-3-4-17-10/h1-6,19H,7-8H2,(H,18,24)(H,22,23).
What are the key properties of 2-[3-oxo-6-[(pyrazine-2-carbonylamino)sulfamoyl]-1,4-benzoxazin-4-yl]acetic acid?
2-[3-oxo-6-[(pyrazine-2-carbonylamino)sulfamoyl]-1,4-benzoxazin-4-yl]acetic acid has a molecular weight of 407.36 g/mol, XLogP of -1.09, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-oxo-6-[(pyrazine-2-carbonylamino)sulfamoyl]-1,4-benzoxazin-4-yl]acetic acid is sourced from PubChem (CID 30868095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).