2-[6-[[(1-methylpyrrole-2-carbonyl)amino]sulfamoyl]-3-oxo-1,4-benzoxazin-4-yl]acetic acid

C16H16N4O7S — CID 30766383

IUPAC2-[6-[[(1-methylpyrrole-2-carbonyl)amino]sulfamoyl]-3-oxo-1,4-benzoxazin-4-yl]acetic acid
SMILESCn1cccc1C(=O)NNS(=O)(=O)c1ccc2c(c1)N(CC(=O)O)C(=O)CO2
InChIInChI=1S/C16H16N4O7S/c1-19-6-2-3-11(19)16(24)17-18-28(25,26)10-4-5-13-12(7-10)20(8-15(22)23)14(21)9-27-13/h2-7,18H,8-9H2,1H3,(H,17,24)(H,22,23)
InChIKeyPMRYDTMQCWRREW-UHFFFAOYSA-N
MW408.39 g/mol
LogP-0.54
Rot. Bonds6

About 2-[6-[[(1-methylpyrrole-2-carbonyl)amino]sulfamoyl]-3-oxo-1,4-benzoxazin-4-yl]acetic acid

2-[6-[[(1-methylpyrrole-2-carbonyl)amino]sulfamoyl]-3-oxo-1,4-benzoxazin-4-yl]acetic acid (PubChem CID 30766383) has the molecular formula C16H16N4O7S and a molecular weight of 408.39 g/mol. Its IUPAC name is 2-[6-[[(1-methylpyrrole-2-carbonyl)amino]sulfamoyl]-3-oxo-1,4-benzoxazin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[6-[[(1-methylpyrrole-2-carbonyl)amino]sulfamoyl]-3-oxo-1,4-benzoxazin-4-yl]acetic acid
PubChem CID30766383
Molecular FormulaC16H16N4O7S
Molecular Weight408.39 g/mol
Exact Mass408.07
IUPAC Name2-[6-[[(1-methylpyrrole-2-carbonyl)amino]sulfamoyl]-3-oxo-1,4-benzoxazin-4-yl]acetic acid
SMILESCn1cccc1C(=O)NNS(=O)(=O)c1ccc2c(c1)N(CC(=O)O)C(=O)CO2
InChIInChI=1S/C16H16N4O7S/c1-19-6-2-3-11(19)16(24)17-18-28(25,26)10-4-5-13-12(7-10)20(8-15(22)23)14(21)9-27-13/h2-7,18H,8-9H2,1H3,(H,17,24)(H,22,23)
InChIKeyPMRYDTMQCWRREW-UHFFFAOYSA-N
XLogP-0.54
TPSA147.04 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.39
LogP ≤ 5-0.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[3-oxo-6-[(pyrazine-2-carbonylamino)sulfamoyl]-1,4-benzoxazin-4-yl]acetic acid
CID 30868095
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-[(2-fluoro-4-methylphenyl)sulfamoyl]-3-oxo-1,4-benzoxazin-4-yl]acetic acid
CID 30766281
2-[6-[(3-chloro-4-methylphenyl)sulfamoyl]-3-oxo-1,4-benzoxazin-4-yl]acetic acid
CID 30766221
2-[3-oxo-6-[(4-propan-2-yloxycarbonylphenyl)sulfamoyl]-1,4-benzoxazin-4-yl]acetic acid
CID 30766363
N-(3-methylphenyl)-2-[3-oxo-6-(propan-2-ylsulfamoyl)-1,4-benzoxazin-4-yl]acetamide
CID 20914837
4-bromo-1-methyl-N'-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]pyrrole-2-carbohydrazide
CID 16615874
4-ethyl-N-(1-methylpyrazol-4-yl)-3-oxo-1,4-benzoxazine-6-sulfonamide
CID 100830940
2-[6-(diethylsulfamoyl)-3-oxo-1,4-benzoxazin-4-yl]-N-[3-(N-methylanilino)propyl]acetamide
CID 20861509
methyl 2-[3-oxo-7-(phenylsulfamoyl)-1,4-benzoxazin-4-yl]acetate
CID 126460552
2-(3-oxo-6-pyrrolidin-1-ylsulfonyl-1,4-benzoxazin-4-yl)-N-propan-2-ylacetamide
CID 20861558

Frequently Asked Questions

What is the IUPAC name of 2-[6-[[(1-methylpyrrole-2-carbonyl)amino]sulfamoyl]-3-oxo-1,4-benzoxazin-4-yl]acetic acid?
The IUPAC name of 2-[6-[[(1-methylpyrrole-2-carbonyl)amino]sulfamoyl]-3-oxo-1,4-benzoxazin-4-yl]acetic acid (CID 30766383) is 2-[6-[[(1-methylpyrrole-2-carbonyl)amino]sulfamoyl]-3-oxo-1,4-benzoxazin-4-yl]acetic acid.
What is the SMILES notation for 2-[6-[[(1-methylpyrrole-2-carbonyl)amino]sulfamoyl]-3-oxo-1,4-benzoxazin-4-yl]acetic acid?
The canonical SMILES for 2-[6-[[(1-methylpyrrole-2-carbonyl)amino]sulfamoyl]-3-oxo-1,4-benzoxazin-4-yl]acetic acid is Cn1cccc1C(=O)NNS(=O)(=O)c1ccc2c(c1)N(CC(=O)O)C(=O)CO2.
What is the InChIKey of 2-[6-[[(1-methylpyrrole-2-carbonyl)amino]sulfamoyl]-3-oxo-1,4-benzoxazin-4-yl]acetic acid?
The InChIKey is PMRYDTMQCWRREW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O7S/c1-19-6-2-3-11(19)16(24)17-18-28(25,26)10-4-5-13-12(7-10)20(8-15(22)23)14(21)9-27-13/h2-7,18H,8-9H2,1H3,(H,17,24)(H,22,23).
What are the key properties of 2-[6-[[(1-methylpyrrole-2-carbonyl)amino]sulfamoyl]-3-oxo-1,4-benzoxazin-4-yl]acetic acid?
2-[6-[[(1-methylpyrrole-2-carbonyl)amino]sulfamoyl]-3-oxo-1,4-benzoxazin-4-yl]acetic acid has a molecular weight of 408.39 g/mol, XLogP of -0.54, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[[(1-methylpyrrole-2-carbonyl)amino]sulfamoyl]-3-oxo-1,4-benzoxazin-4-yl]acetic acid is sourced from PubChem (CID 30766383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).