carbamoyl 6-[2-hydroxyethyl(methylsulfonyl)amino]-1-benzofuran-3-carboxylate

C13H14N2O7S — CID 91239830

IUPACcarbamoyl 6-[2-hydroxyethyl(methylsulfonyl)amino]-1-benzofuran-3-carboxylate
SMILESCS(=O)(=O)N(CCO)c1ccc2c(C(=O)OC(N)=O)coc2c1
InChIInChI=1S/C13H14N2O7S/c1-23(19,20)15(4-5-16)8-2-3-9-10(7-21-11(9)6-8)12(17)22-13(14)18/h2-3,6-7,16H,4-5H2,1H3,(H2,14,18)
InChIKeyUMAQDVCFOWWJDG-UHFFFAOYSA-N
MW342.33 g/mol
LogP0.43
Rot. Bonds5

About carbamoyl 6-[2-hydroxyethyl(methylsulfonyl)amino]-1-benzofuran-3-carboxylate

carbamoyl 6-[2-hydroxyethyl(methylsulfonyl)amino]-1-benzofuran-3-carboxylate (PubChem CID 91239830) has the molecular formula C13H14N2O7S and a molecular weight of 342.33 g/mol. Its IUPAC name is carbamoyl 6-[2-hydroxyethyl(methylsulfonyl)amino]-1-benzofuran-3-carboxylate.

Molecular Properties

Compound Namecarbamoyl 6-[2-hydroxyethyl(methylsulfonyl)amino]-1-benzofuran-3-carboxylate
PubChem CID91239830
Molecular FormulaC13H14N2O7S
Molecular Weight342.33 g/mol
Exact Mass342.05
IUPAC Namecarbamoyl 6-[2-hydroxyethyl(methylsulfonyl)amino]-1-benzofuran-3-carboxylate
SMILESCS(=O)(=O)N(CCO)c1ccc2c(C(=O)OC(N)=O)coc2c1
InChIInChI=1S/C13H14N2O7S/c1-23(19,20)15(4-5-16)8-2-3-9-10(7-21-11(9)6-8)12(17)22-13(14)18/h2-3,6-7,16H,4-5H2,1H3,(H2,14,18)
InChIKeyUMAQDVCFOWWJDG-UHFFFAOYSA-N
XLogP0.43
TPSA140.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.33
LogP ≤ 50.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

carbamoyl 2-(4-fluorophenyl)-6-[2-hydroxyethyl(methylsulfonyl)amino]-1-benzofuran-3-carboxylate
CID 91295499
N-(4-bromo-3-methylphenyl)-N-(2-hydroxyethyl)methanesulfonamide
CID 70935045
carbamoyl 2-(4-fluorophenyl)-6-[2-hydroxyethyl(methylsulfonyl)amino]-5-propan-2-yloxy-1-benzofuran-3-carboxylate
CID 90686380
N-methyl-6-[methylsulfonyl-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propyl]amino]-1-benzofuran-3-carboxamide
CID 123583888
2-(N-methylsulfonyl-4-nitroanilino)ethyl carbamate
CID 175109700
carbamoyl 2-(4-fluorophenyl)-6-[methylsulfonyl(3-methylsulfonylpropyl)amino]furo[2,3-b]pyridine-3-carboxylate
CID 123736495
ethyl 2-(3-chloro-4-fluoro-N-methylsulfonylanilino)acetate
CID 2219448
N-[2-(3,4-dichloro-N-methylsulfonylanilino)ethyl]acetamide
CID 113071916
N-(2-aminoethyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)methanesulfonamide
CID 28769971
ethyl 4-[methylsulfonyl-[2-(propanoylamino)ethyl]amino]benzoate
CID 113071784
ethyl N-[2-(3-chloro-4-fluoro-N-methylsulfonylanilino)ethyl]carbamate
CID 113070202
6-[2-hydroxyethyl(methylsulfonyl)amino]-N-methylpyrazolo[1,5-a]pyridine-3-carboxamide
CID 123585094

Frequently Asked Questions

What is the IUPAC name of carbamoyl 6-[2-hydroxyethyl(methylsulfonyl)amino]-1-benzofuran-3-carboxylate?
The IUPAC name of carbamoyl 6-[2-hydroxyethyl(methylsulfonyl)amino]-1-benzofuran-3-carboxylate (CID 91239830) is carbamoyl 6-[2-hydroxyethyl(methylsulfonyl)amino]-1-benzofuran-3-carboxylate.
What is the SMILES notation for carbamoyl 6-[2-hydroxyethyl(methylsulfonyl)amino]-1-benzofuran-3-carboxylate?
The canonical SMILES for carbamoyl 6-[2-hydroxyethyl(methylsulfonyl)amino]-1-benzofuran-3-carboxylate is CS(=O)(=O)N(CCO)c1ccc2c(C(=O)OC(N)=O)coc2c1.
What is the InChIKey of carbamoyl 6-[2-hydroxyethyl(methylsulfonyl)amino]-1-benzofuran-3-carboxylate?
The InChIKey is UMAQDVCFOWWJDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O7S/c1-23(19,20)15(4-5-16)8-2-3-9-10(7-21-11(9)6-8)12(17)22-13(14)18/h2-3,6-7,16H,4-5H2,1H3,(H2,14,18).
What are the key properties of carbamoyl 6-[2-hydroxyethyl(methylsulfonyl)amino]-1-benzofuran-3-carboxylate?
carbamoyl 6-[2-hydroxyethyl(methylsulfonyl)amino]-1-benzofuran-3-carboxylate has a molecular weight of 342.33 g/mol, XLogP of 0.43, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for carbamoyl 6-[2-hydroxyethyl(methylsulfonyl)amino]-1-benzofuran-3-carboxylate is sourced from PubChem (CID 91239830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).