methyl 3-[[(1-ethyl-2-methylbenzimidazole-5-carbonyl)amino]sulfamoyl]benzoate

C19H20N4O5S — CID 31699528

IUPACmethyl 3-[[(1-ethyl-2-methylbenzimidazole-5-carbonyl)amino]sulfamoyl]benzoate
SMILESCCn1c(C)nc2cc(C(=O)NNS(=O)(=O)c3cccc(C(=O)OC)c3)ccc21
InChIInChI=1S/C19H20N4O5S/c1-4-23-12(2)20-16-11-13(8-9-17(16)23)18(24)21-22-29(26,27)15-7-5-6-14(10-15)19(25)28-3/h5-11,22H,4H2,1-3H3,(H,21,24)
InChIKeyQFPYIZWQLQWYMM-UHFFFAOYSA-N
MW416.46 g/mol
LogP1.77
Rot. Bonds6

About methyl 3-[[(1-ethyl-2-methylbenzimidazole-5-carbonyl)amino]sulfamoyl]benzoate

methyl 3-[[(1-ethyl-2-methylbenzimidazole-5-carbonyl)amino]sulfamoyl]benzoate (PubChem CID 31699528) has the molecular formula C19H20N4O5S and a molecular weight of 416.46 g/mol. Its IUPAC name is methyl 3-[[(1-ethyl-2-methylbenzimidazole-5-carbonyl)amino]sulfamoyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[[(1-ethyl-2-methylbenzimidazole-5-carbonyl)amino]sulfamoyl]benzoate
PubChem CID31699528
Molecular FormulaC19H20N4O5S
Molecular Weight416.46 g/mol
Exact Mass416.12
IUPAC Namemethyl 3-[[(1-ethyl-2-methylbenzimidazole-5-carbonyl)amino]sulfamoyl]benzoate
SMILESCCn1c(C)nc2cc(C(=O)NNS(=O)(=O)c3cccc(C(=O)OC)c3)ccc21
InChIInChI=1S/C19H20N4O5S/c1-4-23-12(2)20-16-11-13(8-9-17(16)23)18(24)21-22-29(26,27)15-7-5-6-14(10-15)19(25)28-3/h5-11,22H,4H2,1-3H3,(H,21,24)
InChIKeyQFPYIZWQLQWYMM-UHFFFAOYSA-N
XLogP1.77
TPSA119.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.46
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-ethyl-2-methyl-N'-(3-piperidin-1-ylsulfonylbenzoyl)benzimidazole-5-carbohydrazide
CID 2465145
1-ethyl-2-methyl-N'-(3-morpholin-4-ylsulfonylbenzoyl)benzimidazole-5-carbohydrazide
CID 2102444
N'-(2,4-dimethylphenyl)sulfonyl-1-ethyl-2-methylbenzimidazole-5-carbohydrazide
CID 2415278
N'-(2,6-difluorobenzoyl)-1-ethyl-2-methylbenzimidazole-5-carbohydrazide
CID 36704035
N-[4-[[(1-ethyl-2-methylbenzimidazole-5-carbonyl)amino]carbamoyl]phenyl]benzamide
CID 46633272
N'-(3,4-diethoxybenzoyl)-1-ethyl-2-methylbenzimidazole-5-carbohydrazide
CID 26536321
2-[6-[[(1-ethyl-2-methylbenzimidazole-5-carbonyl)amino]sulfamoyl]-3-oxo-1,4-benzoxazin-4-yl]acetic acid
CID 30867393
1-ethyl-N'-(2-iodo-3-methylbenzoyl)-2-methylbenzimidazole-5-carbohydrazide
CID 39707198
1-ethyl-2-methyl-N'-(4-prop-2-enoxybenzoyl)benzimidazole-5-carbohydrazide
CID 25349265
methyl 1-benzyl-2-methylbenzimidazole-5-carboxylate
CID 1070610
1-ethyl-2-methyl-N'-[(3S)-3-phenylbutanoyl]benzimidazole-5-carbohydrazide
CID 2090701
methyl 1,2-diethylbenzimidazole-5-carboxylate
CID 167201887

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(1-ethyl-2-methylbenzimidazole-5-carbonyl)amino]sulfamoyl]benzoate?
The IUPAC name of methyl 3-[[(1-ethyl-2-methylbenzimidazole-5-carbonyl)amino]sulfamoyl]benzoate (CID 31699528) is methyl 3-[[(1-ethyl-2-methylbenzimidazole-5-carbonyl)amino]sulfamoyl]benzoate.
What is the SMILES notation for methyl 3-[[(1-ethyl-2-methylbenzimidazole-5-carbonyl)amino]sulfamoyl]benzoate?
The canonical SMILES for methyl 3-[[(1-ethyl-2-methylbenzimidazole-5-carbonyl)amino]sulfamoyl]benzoate is CCn1c(C)nc2cc(C(=O)NNS(=O)(=O)c3cccc(C(=O)OC)c3)ccc21.
What is the InChIKey of methyl 3-[[(1-ethyl-2-methylbenzimidazole-5-carbonyl)amino]sulfamoyl]benzoate?
The InChIKey is QFPYIZWQLQWYMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O5S/c1-4-23-12(2)20-16-11-13(8-9-17(16)23)18(24)21-22-29(26,27)15-7-5-6-14(10-15)19(25)28-3/h5-11,22H,4H2,1-3H3,(H,21,24).
What are the key properties of methyl 3-[[(1-ethyl-2-methylbenzimidazole-5-carbonyl)amino]sulfamoyl]benzoate?
methyl 3-[[(1-ethyl-2-methylbenzimidazole-5-carbonyl)amino]sulfamoyl]benzoate has a molecular weight of 416.46 g/mol, XLogP of 1.77, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[(1-ethyl-2-methylbenzimidazole-5-carbonyl)amino]sulfamoyl]benzoate is sourced from PubChem (CID 31699528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).