methyl 4-[2-cyanopropan-2-yl(methyl)sulfamoyl]-1H-pyrrole-2-carboxylate

C11H15N3O4S — CID 75458346

IUPACmethyl 4-[2-cyanopropan-2-yl(methyl)sulfamoyl]-1H-pyrrole-2-carboxylate
SMILESCOC(=O)c1cc(S(=O)(=O)N(C)C(C)(C)C#N)c[nH]1
InChIInChI=1S/C11H15N3O4S/c1-11(2,7-12)14(3)19(16,17)8-5-9(13-6-8)10(15)18-4/h5-6,13H,1-4H3
InChIKeyGLVCHRUOLFZUTQ-UHFFFAOYSA-N
MW285.33 g/mol
LogP0.72
Rot. Bonds4

About methyl 4-[2-cyanopropan-2-yl(methyl)sulfamoyl]-1H-pyrrole-2-carboxylate

methyl 4-[2-cyanopropan-2-yl(methyl)sulfamoyl]-1H-pyrrole-2-carboxylate (PubChem CID 75458346) has the molecular formula C11H15N3O4S and a molecular weight of 285.33 g/mol. Its IUPAC name is methyl 4-[2-cyanopropan-2-yl(methyl)sulfamoyl]-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[2-cyanopropan-2-yl(methyl)sulfamoyl]-1H-pyrrole-2-carboxylate
PubChem CID75458346
Molecular FormulaC11H15N3O4S
Molecular Weight285.33 g/mol
Exact Mass285.08
IUPAC Namemethyl 4-[2-cyanopropan-2-yl(methyl)sulfamoyl]-1H-pyrrole-2-carboxylate
SMILESCOC(=O)c1cc(S(=O)(=O)N(C)C(C)(C)C#N)c[nH]1
InChIInChI=1S/C11H15N3O4S/c1-11(2,7-12)14(3)19(16,17)8-5-9(13-6-8)10(15)18-4/h5-6,13H,1-4H3
InChIKeyGLVCHRUOLFZUTQ-UHFFFAOYSA-N
XLogP0.72
TPSA103.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.33
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-cyanopropan-2-yl(methyl)sulfamoyl]-1H-pyrrole-2-carboxylate?
The IUPAC name of methyl 4-[2-cyanopropan-2-yl(methyl)sulfamoyl]-1H-pyrrole-2-carboxylate (CID 75458346) is methyl 4-[2-cyanopropan-2-yl(methyl)sulfamoyl]-1H-pyrrole-2-carboxylate.
What is the SMILES notation for methyl 4-[2-cyanopropan-2-yl(methyl)sulfamoyl]-1H-pyrrole-2-carboxylate?
The canonical SMILES for methyl 4-[2-cyanopropan-2-yl(methyl)sulfamoyl]-1H-pyrrole-2-carboxylate is COC(=O)c1cc(S(=O)(=O)N(C)C(C)(C)C#N)c[nH]1.
What is the InChIKey of methyl 4-[2-cyanopropan-2-yl(methyl)sulfamoyl]-1H-pyrrole-2-carboxylate?
The InChIKey is GLVCHRUOLFZUTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O4S/c1-11(2,7-12)14(3)19(16,17)8-5-9(13-6-8)10(15)18-4/h5-6,13H,1-4H3.
What are the key properties of methyl 4-[2-cyanopropan-2-yl(methyl)sulfamoyl]-1H-pyrrole-2-carboxylate?
methyl 4-[2-cyanopropan-2-yl(methyl)sulfamoyl]-1H-pyrrole-2-carboxylate has a molecular weight of 285.33 g/mol, XLogP of 0.72, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-cyanopropan-2-yl(methyl)sulfamoyl]-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 75458346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).