ethyl 4-(tert-butylsulfamoyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate

C13H22N2O4S — CID 53005261

IUPACethyl 4-(tert-butylsulfamoyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(C)c(S(=O)(=O)NC(C)(C)C)c1C
InChIInChI=1S/C13H22N2O4S/c1-7-19-12(16)10-8(2)11(9(3)14-10)20(17,18)15-13(4,5)6/h14-15H,7H2,1-6H3
InChIKeyMTHXVPFXNWWFNP-UHFFFAOYSA-N
MW302.40 g/mol
LogP1.89
Rot. Bonds4

About ethyl 4-(tert-butylsulfamoyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate

ethyl 4-(tert-butylsulfamoyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate (PubChem CID 53005261) has the molecular formula C13H22N2O4S and a molecular weight of 302.40 g/mol. Its IUPAC name is ethyl 4-(tert-butylsulfamoyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-(tert-butylsulfamoyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate
PubChem CID53005261
Molecular FormulaC13H22N2O4S
Molecular Weight302.40 g/mol
Exact Mass302.13
IUPAC Nameethyl 4-(tert-butylsulfamoyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(C)c(S(=O)(=O)NC(C)(C)C)c1C
InChIInChI=1S/C13H22N2O4S/c1-7-19-12(16)10-8(2)11(9(3)14-10)20(17,18)15-13(4,5)6/h14-15H,7H2,1-6H3
InChIKeyMTHXVPFXNWWFNP-UHFFFAOYSA-N
XLogP1.89
TPSA88.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.40
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(tert-butylsulfamoyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The IUPAC name of ethyl 4-(tert-butylsulfamoyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate (CID 53005261) is ethyl 4-(tert-butylsulfamoyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 4-(tert-butylsulfamoyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for ethyl 4-(tert-butylsulfamoyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate is CCOC(=O)c1[nH]c(C)c(S(=O)(=O)NC(C)(C)C)c1C.
What is the InChIKey of ethyl 4-(tert-butylsulfamoyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The InChIKey is MTHXVPFXNWWFNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O4S/c1-7-19-12(16)10-8(2)11(9(3)14-10)20(17,18)15-13(4,5)6/h14-15H,7H2,1-6H3.
What are the key properties of ethyl 4-(tert-butylsulfamoyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate?
ethyl 4-(tert-butylsulfamoyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate has a molecular weight of 302.40 g/mol, XLogP of 1.89, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(tert-butylsulfamoyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 53005261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).