4-[2-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)sulfonylamino]ethoxy]benzoate

C18H18N3O6S- — CID 7335403

IUPAC4-[2-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)sulfonylamino]ethoxy]benzoate
SMILESCn1c(=O)n(C)c2cc(S(=O)(=O)NCCOc3ccc(C(=O)[O-])cc3)ccc21
InChIInChI=1S/C18H19N3O6S/c1-20-15-8-7-14(11-16(15)21(2)18(20)24)28(25,26)19-9-10-27-13-5-3-12(4-6-13)17(22)23/h3-8,11,19H,9-10H2,1-2H3,(H,22,23)/p-1
InChIKeyHVDFXQMLWGJGOW-UHFFFAOYSA-M
MW404.42 g/mol
LogP-0.40
Rot. Bonds7

About 4-[2-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)sulfonylamino]ethoxy]benzoate

4-[2-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)sulfonylamino]ethoxy]benzoate (PubChem CID 7335403) has the molecular formula C18H18N3O6S- and a molecular weight of 404.42 g/mol. Its IUPAC name is 4-[2-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)sulfonylamino]ethoxy]benzoate.

Molecular Properties

Compound Name4-[2-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)sulfonylamino]ethoxy]benzoate
PubChem CID7335403
Molecular FormulaC18H18N3O6S-
Molecular Weight404.42 g/mol
Exact Mass404.09
IUPAC Name4-[2-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)sulfonylamino]ethoxy]benzoate
SMILESCn1c(=O)n(C)c2cc(S(=O)(=O)NCCOc3ccc(C(=O)[O-])cc3)ccc21
InChIInChI=1S/C18H19N3O6S/c1-20-15-8-7-14(11-16(15)21(2)18(20)24)28(25,26)19-9-10-27-13-5-3-12(4-6-13)17(22)23/h3-8,11,19H,9-10H2,1-2H3,(H,22,23)/p-1
InChIKeyHVDFXQMLWGJGOW-UHFFFAOYSA-M
XLogP-0.40
TPSA122.46 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.42
LogP ≤ 5-0.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1,3-dimethyl-2-oxo-N-propylbenzimidazole-5-sulfonamide
CID 3158003
N-butyl-1,3-dimethyl-2-oxobenzimidazole-5-sulfonamide
CID 49453627
N-[2-(2-methoxyethylamino)ethyl]-1,3-dimethyl-2-oxobenzimidazole-5-sulfonamide;hydrochloride
CID 120717558
ethyl 4-[[(1,3-dimethyl-2-oxobenzimidazol-5-yl)sulfonylamino]methyl]benzoate
CID 49456162
5-[4-(4-butoxybenzoyl)piperazin-1-yl]sulfonyl-1,3-dimethylbenzimidazol-2-one
CID 19259530
4-[2-(4-tert-butylphenoxy)ethylsulfamoyl]-N-methylbenzamide
CID 27302594
N-[2-[4-(dimethylamino)phenyl]ethyl]-1,3-dimethyl-2-oxobenzimidazole-5-sulfonamide
CID 52858164
1,3-dimethyl-2-oxo-N-(2-thiophen-2-ylethyl)benzimidazole-5-sulfonamide
CID 49454127
N-[2-(4-chlorophenoxy)ethyl]-4-(2-methoxyethylsulfamoyl)benzamide
CID 34190671
N-[(4-fluorophenyl)methyl]-1,3-dimethyl-2-oxobenzimidazole-5-sulfonamide
CID 39886481
N-(4-ethoxyphenyl)-4-(2-methoxyethylsulfamoyl)benzamide
CID 34677141
N-cyclooctyl-1,3-dimethyl-2-oxobenzimidazole-5-sulfonamide
CID 39886497

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)sulfonylamino]ethoxy]benzoate?
The IUPAC name of 4-[2-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)sulfonylamino]ethoxy]benzoate (CID 7335403) is 4-[2-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)sulfonylamino]ethoxy]benzoate.
What is the SMILES notation for 4-[2-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)sulfonylamino]ethoxy]benzoate?
The canonical SMILES for 4-[2-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)sulfonylamino]ethoxy]benzoate is Cn1c(=O)n(C)c2cc(S(=O)(=O)NCCOc3ccc(C(=O)[O-])cc3)ccc21.
What is the InChIKey of 4-[2-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)sulfonylamino]ethoxy]benzoate?
The InChIKey is HVDFXQMLWGJGOW-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H19N3O6S/c1-20-15-8-7-14(11-16(15)21(2)18(20)24)28(25,26)19-9-10-27-13-5-3-12(4-6-13)17(22)23/h3-8,11,19H,9-10H2,1-2H3,(H,22,23)/p-1.
What are the key properties of 4-[2-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)sulfonylamino]ethoxy]benzoate?
4-[2-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)sulfonylamino]ethoxy]benzoate has a molecular weight of 404.42 g/mol, XLogP of -0.40, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)sulfonylamino]ethoxy]benzoate is sourced from PubChem (CID 7335403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).