ethyl 4-[(2-ethoxy-2-oxoethyl)sulfonylamino]-2-methyl-1H-pyrrole-3-carboxylate

C12H18N2O6S — CID 82877204

IUPACethyl 4-[(2-ethoxy-2-oxoethyl)sulfonylamino]-2-methyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)CS(=O)(=O)Nc1c[nH]c(C)c1C(=O)OCC
InChIInChI=1S/C12H18N2O6S/c1-4-19-10(15)7-21(17,18)14-9-6-13-8(3)11(9)12(16)20-5-2/h6,13-14H,4-5,7H2,1-3H3
InChIKeyJCEBTIVPIRUZOH-UHFFFAOYSA-N
MW318.35 g/mol
LogP0.80
Rot. Bonds7

About ethyl 4-[(2-ethoxy-2-oxoethyl)sulfonylamino]-2-methyl-1H-pyrrole-3-carboxylate

ethyl 4-[(2-ethoxy-2-oxoethyl)sulfonylamino]-2-methyl-1H-pyrrole-3-carboxylate (PubChem CID 82877204) has the molecular formula C12H18N2O6S and a molecular weight of 318.35 g/mol. Its IUPAC name is ethyl 4-[(2-ethoxy-2-oxoethyl)sulfonylamino]-2-methyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(2-ethoxy-2-oxoethyl)sulfonylamino]-2-methyl-1H-pyrrole-3-carboxylate
PubChem CID82877204
Molecular FormulaC12H18N2O6S
Molecular Weight318.35 g/mol
Exact Mass318.09
IUPAC Nameethyl 4-[(2-ethoxy-2-oxoethyl)sulfonylamino]-2-methyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)CS(=O)(=O)Nc1c[nH]c(C)c1C(=O)OCC
InChIInChI=1S/C12H18N2O6S/c1-4-19-10(15)7-21(17,18)14-9-6-13-8(3)11(9)12(16)20-5-2/h6,13-14H,4-5,7H2,1-3H3
InChIKeyJCEBTIVPIRUZOH-UHFFFAOYSA-N
XLogP0.80
TPSA114.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.35
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(2-ethoxy-2-oxoethyl)sulfonylamino]-2-methyl-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 4-[(2-ethoxy-2-oxoethyl)sulfonylamino]-2-methyl-1H-pyrrole-3-carboxylate (CID 82877204) is ethyl 4-[(2-ethoxy-2-oxoethyl)sulfonylamino]-2-methyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 4-[(2-ethoxy-2-oxoethyl)sulfonylamino]-2-methyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 4-[(2-ethoxy-2-oxoethyl)sulfonylamino]-2-methyl-1H-pyrrole-3-carboxylate is CCOC(=O)CS(=O)(=O)Nc1c[nH]c(C)c1C(=O)OCC.
What is the InChIKey of ethyl 4-[(2-ethoxy-2-oxoethyl)sulfonylamino]-2-methyl-1H-pyrrole-3-carboxylate?
The InChIKey is JCEBTIVPIRUZOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O6S/c1-4-19-10(15)7-21(17,18)14-9-6-13-8(3)11(9)12(16)20-5-2/h6,13-14H,4-5,7H2,1-3H3.
What are the key properties of ethyl 4-[(2-ethoxy-2-oxoethyl)sulfonylamino]-2-methyl-1H-pyrrole-3-carboxylate?
ethyl 4-[(2-ethoxy-2-oxoethyl)sulfonylamino]-2-methyl-1H-pyrrole-3-carboxylate has a molecular weight of 318.35 g/mol, XLogP of 0.80, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(2-ethoxy-2-oxoethyl)sulfonylamino]-2-methyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 82877204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).