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

C19H21N3O5S — CID 49456162

IUPACethyl 4-[[(1,3-dimethyl-2-oxobenzimidazol-5-yl)sulfonylamino]methyl]benzoate
SMILESCCOC(=O)c1ccc(CNS(=O)(=O)c2ccc3c(c2)n(C)c(=O)n3C)cc1
InChIInChI=1S/C19H21N3O5S/c1-4-27-18(23)14-7-5-13(6-8-14)12-20-28(25,26)15-9-10-16-17(11-15)22(3)19(24)21(16)2/h5-11,20H,4,12H2,1-3H3
InChIKeyXKJKSVKTFAUXIJ-UHFFFAOYSA-N
MW403.46 g/mol
LogP1.53
Rot. Bonds6

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

ethyl 4-[[(1,3-dimethyl-2-oxobenzimidazol-5-yl)sulfonylamino]methyl]benzoate (PubChem CID 49456162) has the molecular formula C19H21N3O5S and a molecular weight of 403.46 g/mol. Its IUPAC name is ethyl 4-[[(1,3-dimethyl-2-oxobenzimidazol-5-yl)sulfonylamino]methyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[[(1,3-dimethyl-2-oxobenzimidazol-5-yl)sulfonylamino]methyl]benzoate
PubChem CID49456162
Molecular FormulaC19H21N3O5S
Molecular Weight403.46 g/mol
Exact Mass403.12
IUPAC Nameethyl 4-[[(1,3-dimethyl-2-oxobenzimidazol-5-yl)sulfonylamino]methyl]benzoate
SMILESCCOC(=O)c1ccc(CNS(=O)(=O)c2ccc3c(c2)n(C)c(=O)n3C)cc1
InChIInChI=1S/C19H21N3O5S/c1-4-27-18(23)14-7-5-13(6-8-14)12-20-28(25,26)15-9-10-16-17(11-15)22(3)19(24)21(16)2/h5-11,20H,4,12H2,1-3H3
InChIKeyXKJKSVKTFAUXIJ-UHFFFAOYSA-N
XLogP1.53
TPSA99.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.46
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(4-fluorophenyl)methyl]-1,3-dimethyl-2-oxobenzimidazole-5-sulfonamide
CID 39886481
ethyl 4-[[4-[(dimethylamino)methyl]phenyl]methylsulfamoyl]benzoate
CID 9191366
ethyl 4-(2,3-dihydro-1H-isoindol-5-ylmethylsulfamoyl)benzoate
CID 120724132
1,3-dimethyl-2-oxo-N-propylbenzimidazole-5-sulfonamide
CID 3158003
N-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methyl]-4-fluorobenzenesulfonamide
CID 110785413
N-[(2,3-dimethyl-1H-indol-5-yl)methyl]-1,3-dimethyl-2-oxobenzimidazole-5-sulfonamide
CID 46971928
4-[2-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)sulfonylamino]ethoxy]benzoate
CID 7335403
N-[(3-methoxy-1,2-oxazol-5-yl)methyl]-1,3-dimethyl-2-oxobenzimidazole-5-sulfonamide
CID 154763658
methyl 4-[(1-methylbenzotriazol-5-yl)methylsulfamoyl]benzoate
CID 66837875
methyl 4-[(naphthalen-2-ylsulfonylamino)methyl]benzoate
CID 9324257
ethyl 4-[(3-hydroxycyclobutyl)methylsulfamoyl]benzoate
CID 66005245
N-[2-[4-(dimethylamino)phenyl]ethyl]-1,3-dimethyl-2-oxobenzimidazole-5-sulfonamide
CID 52858164

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[(1,3-dimethyl-2-oxobenzimidazol-5-yl)sulfonylamino]methyl]benzoate?
The IUPAC name of ethyl 4-[[(1,3-dimethyl-2-oxobenzimidazol-5-yl)sulfonylamino]methyl]benzoate (CID 49456162) is ethyl 4-[[(1,3-dimethyl-2-oxobenzimidazol-5-yl)sulfonylamino]methyl]benzoate.
What is the SMILES notation for ethyl 4-[[(1,3-dimethyl-2-oxobenzimidazol-5-yl)sulfonylamino]methyl]benzoate?
The canonical SMILES for ethyl 4-[[(1,3-dimethyl-2-oxobenzimidazol-5-yl)sulfonylamino]methyl]benzoate is CCOC(=O)c1ccc(CNS(=O)(=O)c2ccc3c(c2)n(C)c(=O)n3C)cc1.
What is the InChIKey of ethyl 4-[[(1,3-dimethyl-2-oxobenzimidazol-5-yl)sulfonylamino]methyl]benzoate?
The InChIKey is XKJKSVKTFAUXIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O5S/c1-4-27-18(23)14-7-5-13(6-8-14)12-20-28(25,26)15-9-10-16-17(11-15)22(3)19(24)21(16)2/h5-11,20H,4,12H2,1-3H3.
What are the key properties of ethyl 4-[[(1,3-dimethyl-2-oxobenzimidazol-5-yl)sulfonylamino]methyl]benzoate?
ethyl 4-[[(1,3-dimethyl-2-oxobenzimidazol-5-yl)sulfonylamino]methyl]benzoate has a molecular weight of 403.46 g/mol, XLogP of 1.53, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[(1,3-dimethyl-2-oxobenzimidazol-5-yl)sulfonylamino]methyl]benzoate is sourced from PubChem (CID 49456162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).