ethyl 3,5-dimethyl-4-[(2-methylpropan-2-yl)oxysulfamoyl]-1H-pyrrole-2-carboxylate

C13H22N2O5S — CID 82721255

IUPACethyl 3,5-dimethyl-4-[(2-methylpropan-2-yl)oxysulfamoyl]-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(C)c(S(=O)(=O)NOC(C)(C)C)c1C
InChIInChI=1S/C13H22N2O5S/c1-7-19-12(16)10-8(2)11(9(3)14-10)21(17,18)15-20-13(4,5)6/h14-15H,7H2,1-6H3
InChIKeyDCAMVABNHFCALS-UHFFFAOYSA-N
MW318.40 g/mol
LogP1.82
Rot. Bonds5

About ethyl 3,5-dimethyl-4-[(2-methylpropan-2-yl)oxysulfamoyl]-1H-pyrrole-2-carboxylate

ethyl 3,5-dimethyl-4-[(2-methylpropan-2-yl)oxysulfamoyl]-1H-pyrrole-2-carboxylate (PubChem CID 82721255) has the molecular formula C13H22N2O5S and a molecular weight of 318.40 g/mol. Its IUPAC name is ethyl 3,5-dimethyl-4-[(2-methylpropan-2-yl)oxysulfamoyl]-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 3,5-dimethyl-4-[(2-methylpropan-2-yl)oxysulfamoyl]-1H-pyrrole-2-carboxylate
PubChem CID82721255
Molecular FormulaC13H22N2O5S
Molecular Weight318.40 g/mol
Exact Mass318.12
IUPAC Nameethyl 3,5-dimethyl-4-[(2-methylpropan-2-yl)oxysulfamoyl]-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(C)c(S(=O)(=O)NOC(C)(C)C)c1C
InChIInChI=1S/C13H22N2O5S/c1-7-19-12(16)10-8(2)11(9(3)14-10)21(17,18)15-20-13(4,5)6/h14-15H,7H2,1-6H3
InChIKeyDCAMVABNHFCALS-UHFFFAOYSA-N
XLogP1.82
TPSA97.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.40
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-(cyanomethylsulfamoyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 81423317
ethyl 3,5-dimethyl-4-(oxetan-3-ylsulfamoyl)-1H-pyrrole-2-carboxylate
CID 81424086
ethyl 3,5-dimethyl-4-[(2-methylphenyl)sulfamoyl]-1H-pyrrole-2-carboxylate
CID 53059260
ethyl 4-[(2-ethylphenyl)sulfamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 53059244
ethyl 3,5-dimethyl-4-(2-phenylpropylsulfamoyl)-1H-pyrrole-2-carboxylate
CID 53059285
ethyl 4-[(4-acetylphenyl)sulfamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 53059224
ethyl 4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 71848825
ethyl 3,5-dimethyl-4-(oxolan-3-ylsulfamoyl)-1H-pyrrole-2-carboxylate
CID 81435167
ethyl 4-(furan-2-ylmethylsulfamoyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 53059249
ethyl 3,5-dimethyl-4-[[3-(trifluoromethyl)phenyl]sulfamoyl]-1H-pyrrole-2-carboxylate
CID 53059225
ethyl 3,5-dimethyl-4-(2-piperazin-1-ylethylsulfamoyl)-1H-pyrrole-2-carboxylate
CID 119966598
ethyl 4-[(5-chloro-2-methylphenyl)sulfamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 53059234

Frequently Asked Questions

What is the IUPAC name of ethyl 3,5-dimethyl-4-[(2-methylpropan-2-yl)oxysulfamoyl]-1H-pyrrole-2-carboxylate?
The IUPAC name of ethyl 3,5-dimethyl-4-[(2-methylpropan-2-yl)oxysulfamoyl]-1H-pyrrole-2-carboxylate (CID 82721255) is ethyl 3,5-dimethyl-4-[(2-methylpropan-2-yl)oxysulfamoyl]-1H-pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 3,5-dimethyl-4-[(2-methylpropan-2-yl)oxysulfamoyl]-1H-pyrrole-2-carboxylate?
The canonical SMILES for ethyl 3,5-dimethyl-4-[(2-methylpropan-2-yl)oxysulfamoyl]-1H-pyrrole-2-carboxylate is CCOC(=O)c1[nH]c(C)c(S(=O)(=O)NOC(C)(C)C)c1C.
What is the InChIKey of ethyl 3,5-dimethyl-4-[(2-methylpropan-2-yl)oxysulfamoyl]-1H-pyrrole-2-carboxylate?
The InChIKey is DCAMVABNHFCALS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O5S/c1-7-19-12(16)10-8(2)11(9(3)14-10)21(17,18)15-20-13(4,5)6/h14-15H,7H2,1-6H3.
What are the key properties of ethyl 3,5-dimethyl-4-[(2-methylpropan-2-yl)oxysulfamoyl]-1H-pyrrole-2-carboxylate?
ethyl 3,5-dimethyl-4-[(2-methylpropan-2-yl)oxysulfamoyl]-1H-pyrrole-2-carboxylate has a molecular weight of 318.40 g/mol, XLogP of 1.82, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,5-dimethyl-4-[(2-methylpropan-2-yl)oxysulfamoyl]-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 82721255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).