2-[6-[[(1-ethyl-2-methylbenzimidazole-5-carbonyl)amino]sulfamoyl]-3-oxo-1,4-benzoxazin-4-yl]acetic acid

C21H21N5O7S — CID 30867393

IUPAC2-[6-[[(1-ethyl-2-methylbenzimidazole-5-carbonyl)amino]sulfamoyl]-3-oxo-1,4-benzoxazin-4-yl]acetic acid
SMILESCCn1c(C)nc2cc(C(=O)NNS(=O)(=O)c3ccc4c(c3)N(CC(=O)O)C(=O)CO4)ccc21
InChIInChI=1S/C21H21N5O7S/c1-3-25-12(2)22-15-8-13(4-6-16(15)25)21(30)23-24-34(31,32)14-5-7-18-17(9-14)26(10-20(28)29)19(27)11-33-18/h4-9,24H,3,10-11H2,1-2H3,(H,23,30)(H,28,29)
InChIKeyWCEFAFURAHHUFI-UHFFFAOYSA-N
MW487.49 g/mol
LogP0.80
Rot. Bonds7

About 2-[6-[[(1-ethyl-2-methylbenzimidazole-5-carbonyl)amino]sulfamoyl]-3-oxo-1,4-benzoxazin-4-yl]acetic acid

2-[6-[[(1-ethyl-2-methylbenzimidazole-5-carbonyl)amino]sulfamoyl]-3-oxo-1,4-benzoxazin-4-yl]acetic acid (PubChem CID 30867393) has the molecular formula C21H21N5O7S and a molecular weight of 487.49 g/mol. Its IUPAC name is 2-[6-[[(1-ethyl-2-methylbenzimidazole-5-carbonyl)amino]sulfamoyl]-3-oxo-1,4-benzoxazin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[6-[[(1-ethyl-2-methylbenzimidazole-5-carbonyl)amino]sulfamoyl]-3-oxo-1,4-benzoxazin-4-yl]acetic acid
PubChem CID30867393
Molecular FormulaC21H21N5O7S
Molecular Weight487.49 g/mol
Exact Mass487.12
IUPAC Name2-[6-[[(1-ethyl-2-methylbenzimidazole-5-carbonyl)amino]sulfamoyl]-3-oxo-1,4-benzoxazin-4-yl]acetic acid
SMILESCCn1c(C)nc2cc(C(=O)NNS(=O)(=O)c3ccc4c(c3)N(CC(=O)O)C(=O)CO4)ccc21
InChIInChI=1S/C21H21N5O7S/c1-3-25-12(2)22-15-8-13(4-6-16(15)25)21(30)23-24-34(31,32)14-5-7-18-17(9-14)26(10-20(28)29)19(27)11-33-18/h4-9,24H,3,10-11H2,1-2H3,(H,23,30)(H,28,29)
InChIKeyWCEFAFURAHHUFI-UHFFFAOYSA-N
XLogP0.80
TPSA159.93 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.49
LogP ≤ 50.80
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-[3-oxo-6-[(pyrazine-2-carbonylamino)sulfamoyl]-1,4-benzoxazin-4-yl]acetic acid
CID 30868095
methyl 3-[[(1-ethyl-2-methylbenzimidazole-5-carbonyl)amino]sulfamoyl]benzoate
CID 31699528
N'-(2,4-dimethylphenyl)sulfonyl-1-ethyl-2-methylbenzimidazole-5-carbohydrazide
CID 2415278
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
1-ethyl-2-methyl-N'-(2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl)benzimidazole-5-carbohydrazide
CID 51109748
2-[6-[(2-acetylphenyl)sulfamoyl]-3-oxo-1,4-benzoxazin-4-yl]acetic acid
CID 30766313
1-ethyl-2-methyl-N'-(4-nitrobenzoyl)benzimidazole-5-carbohydrazide
CID 26536246
1-ethyl-2-methyl-N'-(3-morpholin-4-ylsulfonylbenzoyl)benzimidazole-5-carbohydrazide
CID 2102444
1-ethyl-2-methyl-N'-(3-piperidin-1-ylsulfonylbenzoyl)benzimidazole-5-carbohydrazide
CID 2465145

Frequently Asked Questions

What is the IUPAC name of 2-[6-[[(1-ethyl-2-methylbenzimidazole-5-carbonyl)amino]sulfamoyl]-3-oxo-1,4-benzoxazin-4-yl]acetic acid?
The IUPAC name of 2-[6-[[(1-ethyl-2-methylbenzimidazole-5-carbonyl)amino]sulfamoyl]-3-oxo-1,4-benzoxazin-4-yl]acetic acid (CID 30867393) is 2-[6-[[(1-ethyl-2-methylbenzimidazole-5-carbonyl)amino]sulfamoyl]-3-oxo-1,4-benzoxazin-4-yl]acetic acid.
What is the SMILES notation for 2-[6-[[(1-ethyl-2-methylbenzimidazole-5-carbonyl)amino]sulfamoyl]-3-oxo-1,4-benzoxazin-4-yl]acetic acid?
The canonical SMILES for 2-[6-[[(1-ethyl-2-methylbenzimidazole-5-carbonyl)amino]sulfamoyl]-3-oxo-1,4-benzoxazin-4-yl]acetic acid is CCn1c(C)nc2cc(C(=O)NNS(=O)(=O)c3ccc4c(c3)N(CC(=O)O)C(=O)CO4)ccc21.
What is the InChIKey of 2-[6-[[(1-ethyl-2-methylbenzimidazole-5-carbonyl)amino]sulfamoyl]-3-oxo-1,4-benzoxazin-4-yl]acetic acid?
The InChIKey is WCEFAFURAHHUFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O7S/c1-3-25-12(2)22-15-8-13(4-6-16(15)25)21(30)23-24-34(31,32)14-5-7-18-17(9-14)26(10-20(28)29)19(27)11-33-18/h4-9,24H,3,10-11H2,1-2H3,(H,23,30)(H,28,29).
What are the key properties of 2-[6-[[(1-ethyl-2-methylbenzimidazole-5-carbonyl)amino]sulfamoyl]-3-oxo-1,4-benzoxazin-4-yl]acetic acid?
2-[6-[[(1-ethyl-2-methylbenzimidazole-5-carbonyl)amino]sulfamoyl]-3-oxo-1,4-benzoxazin-4-yl]acetic acid has a molecular weight of 487.49 g/mol, XLogP of 0.80, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[[(1-ethyl-2-methylbenzimidazole-5-carbonyl)amino]sulfamoyl]-3-oxo-1,4-benzoxazin-4-yl]acetic acid is sourced from PubChem (CID 30867393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).