[2-(2-methylsulfonylanilino)-2-oxoethyl] 1H-pyrrole-2-carboxylate

C14H14N2O5S — CID 9310726

IUPAC[2-(2-methylsulfonylanilino)-2-oxoethyl] 1H-pyrrole-2-carboxylate
SMILESCS(=O)(=O)c1ccccc1NC(=O)COC(=O)c1ccc[nH]1
InChIInChI=1S/C14H14N2O5S/c1-22(19,20)12-7-3-2-5-10(12)16-13(17)9-21-14(18)11-6-4-8-15-11/h2-8,15H,9H2,1H3,(H,16,17)
InChIKeyKJUVVWZAPZOLEF-UHFFFAOYSA-N
MW322.34 g/mol
LogP1.21
Rot. Bonds5

About [2-(2-methylsulfonylanilino)-2-oxoethyl] 1H-pyrrole-2-carboxylate

[2-(2-methylsulfonylanilino)-2-oxoethyl] 1H-pyrrole-2-carboxylate (PubChem CID 9310726) has the molecular formula C14H14N2O5S and a molecular weight of 322.34 g/mol. Its IUPAC name is [2-(2-methylsulfonylanilino)-2-oxoethyl] 1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Name[2-(2-methylsulfonylanilino)-2-oxoethyl] 1H-pyrrole-2-carboxylate
PubChem CID9310726
Molecular FormulaC14H14N2O5S
Molecular Weight322.34 g/mol
Exact Mass322.06
IUPAC Name[2-(2-methylsulfonylanilino)-2-oxoethyl] 1H-pyrrole-2-carboxylate
SMILESCS(=O)(=O)c1ccccc1NC(=O)COC(=O)c1ccc[nH]1
InChIInChI=1S/C14H14N2O5S/c1-22(19,20)12-7-3-2-5-10(12)16-13(17)9-21-14(18)11-6-4-8-15-11/h2-8,15H,9H2,1H3,(H,16,17)
InChIKeyKJUVVWZAPZOLEF-UHFFFAOYSA-N
XLogP1.21
TPSA105.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.34
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(2-methylanilino)-2-oxoethyl] 1H-pyrrole-2-carboxylate
CID 8543923
[2-(2-ethoxyanilino)-2-oxoethyl] 1H-pyrrole-2-carboxylate
CID 8544424
(2-methylsulfonylphenyl) 1H-pyrrole-2-carboxylate
CID 174926523
[2-(2-methylsulfonylanilino)-2-oxoethyl] 2-(2-fluorophenyl)acetate
CID 8958204
[2-(4-bromo-2-methylanilino)-2-oxoethyl] 1H-pyrrole-2-carboxylate
CID 8549433
[2-(2-methylsulfonylanilino)-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate
CID 8739001
[2-(2,5-dimethoxyanilino)-2-oxoethyl] 1H-pyrrole-2-carboxylate
CID 8544216
[2-[2-(cyclopentylcarbamoyl)anilino]-2-oxoethyl] 1H-pyrrole-2-carboxylate
CID 8549755
[2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 1H-pyrrole-2-carboxylate
CID 8544807
[2-(2-methylsulfonylanilino)-2-oxoethyl] 2-(2-oxo-1-pyridinyl)acetate
CID 8987404
[2-(2-methylsulfonylanilino)-2-oxoethyl] 5-chloro-2-methoxybenzoate
CID 8738370
[2-(2-methylsulfonylanilino)-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 8987624

Frequently Asked Questions

What is the IUPAC name of [2-(2-methylsulfonylanilino)-2-oxoethyl] 1H-pyrrole-2-carboxylate?
The IUPAC name of [2-(2-methylsulfonylanilino)-2-oxoethyl] 1H-pyrrole-2-carboxylate (CID 9310726) is [2-(2-methylsulfonylanilino)-2-oxoethyl] 1H-pyrrole-2-carboxylate.
What is the SMILES notation for [2-(2-methylsulfonylanilino)-2-oxoethyl] 1H-pyrrole-2-carboxylate?
The canonical SMILES for [2-(2-methylsulfonylanilino)-2-oxoethyl] 1H-pyrrole-2-carboxylate is CS(=O)(=O)c1ccccc1NC(=O)COC(=O)c1ccc[nH]1.
What is the InChIKey of [2-(2-methylsulfonylanilino)-2-oxoethyl] 1H-pyrrole-2-carboxylate?
The InChIKey is KJUVVWZAPZOLEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O5S/c1-22(19,20)12-7-3-2-5-10(12)16-13(17)9-21-14(18)11-6-4-8-15-11/h2-8,15H,9H2,1H3,(H,16,17).
What are the key properties of [2-(2-methylsulfonylanilino)-2-oxoethyl] 1H-pyrrole-2-carboxylate?
[2-(2-methylsulfonylanilino)-2-oxoethyl] 1H-pyrrole-2-carboxylate has a molecular weight of 322.34 g/mol, XLogP of 1.21, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methylsulfonylanilino)-2-oxoethyl] 1H-pyrrole-2-carboxylate is sourced from PubChem (CID 9310726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).