ethyl 4-[2-hydroxypropyl(methyl)sulfamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate

C13H22N2O5S — CID 81434873

IUPACethyl 4-[2-hydroxypropyl(methyl)sulfamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(C)c(S(=O)(=O)N(C)CC(C)O)c1C
InChIInChI=1S/C13H22N2O5S/c1-6-20-13(17)11-9(3)12(10(4)14-11)21(18,19)15(5)7-8(2)16/h8,14,16H,6-7H2,1-5H3
InChIKeyXVTXDZMMIXAMOL-UHFFFAOYSA-N
MW318.40 g/mol
LogP0.81
Rot. Bonds6

About ethyl 4-[2-hydroxypropyl(methyl)sulfamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate

ethyl 4-[2-hydroxypropyl(methyl)sulfamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate (PubChem CID 81434873) has the molecular formula C13H22N2O5S and a molecular weight of 318.40 g/mol. Its IUPAC name is ethyl 4-[2-hydroxypropyl(methyl)sulfamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-hydroxypropyl(methyl)sulfamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
PubChem CID81434873
Molecular FormulaC13H22N2O5S
Molecular Weight318.40 g/mol
Exact Mass318.12
IUPAC Nameethyl 4-[2-hydroxypropyl(methyl)sulfamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(C)c(S(=O)(=O)N(C)CC(C)O)c1C
InChIInChI=1S/C13H22N2O5S/c1-6-20-13(17)11-9(3)12(10(4)14-11)21(18,19)15(5)7-8(2)16/h8,14,16H,6-7H2,1-5H3
InChIKeyXVTXDZMMIXAMOL-UHFFFAOYSA-N
XLogP0.81
TPSA99.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.40
LogP ≤ 50.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-hydroxypropyl(methyl)sulfamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The IUPAC name of ethyl 4-[2-hydroxypropyl(methyl)sulfamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate (CID 81434873) is ethyl 4-[2-hydroxypropyl(methyl)sulfamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 4-[2-hydroxypropyl(methyl)sulfamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for ethyl 4-[2-hydroxypropyl(methyl)sulfamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate is CCOC(=O)c1[nH]c(C)c(S(=O)(=O)N(C)CC(C)O)c1C.
What is the InChIKey of ethyl 4-[2-hydroxypropyl(methyl)sulfamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The InChIKey is XVTXDZMMIXAMOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O5S/c1-6-20-13(17)11-9(3)12(10(4)14-11)21(18,19)15(5)7-8(2)16/h8,14,16H,6-7H2,1-5H3.
What are the key properties of ethyl 4-[2-hydroxypropyl(methyl)sulfamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
ethyl 4-[2-hydroxypropyl(methyl)sulfamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate has a molecular weight of 318.40 g/mol, XLogP of 0.81, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-hydroxypropyl(methyl)sulfamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 81434873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).