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

C14H24N2O4S — CID 80738995

IUPACethyl 4-[butan-2-yl(methyl)sulfamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(C)c(S(=O)(=O)N(C)C(C)CC)c1C
InChIInChI=1S/C14H24N2O4S/c1-7-9(3)16(6)21(18,19)13-10(4)12(15-11(13)5)14(17)20-8-2/h9,15H,7-8H2,1-6H3
InChIKeyVRMUEIAOSDTORL-UHFFFAOYSA-N
MW316.42 g/mol
LogP2.23
Rot. Bonds6

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

ethyl 4-[butan-2-yl(methyl)sulfamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate (PubChem CID 80738995) has the molecular formula C14H24N2O4S and a molecular weight of 316.42 g/mol. Its IUPAC name is ethyl 4-[butan-2-yl(methyl)sulfamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-[butan-2-yl(methyl)sulfamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
PubChem CID80738995
Molecular FormulaC14H24N2O4S
Molecular Weight316.42 g/mol
Exact Mass316.15
IUPAC Nameethyl 4-[butan-2-yl(methyl)sulfamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(C)c(S(=O)(=O)N(C)C(C)CC)c1C
InChIInChI=1S/C14H24N2O4S/c1-7-9(3)16(6)21(18,19)13-10(4)12(15-11(13)5)14(17)20-8-2/h9,15H,7-8H2,1-6H3
InChIKeyVRMUEIAOSDTORL-UHFFFAOYSA-N
XLogP2.23
TPSA79.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.42
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[butan-2-yl(methyl)sulfamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The IUPAC name of ethyl 4-[butan-2-yl(methyl)sulfamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate (CID 80738995) is ethyl 4-[butan-2-yl(methyl)sulfamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 4-[butan-2-yl(methyl)sulfamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for ethyl 4-[butan-2-yl(methyl)sulfamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate is CCOC(=O)c1[nH]c(C)c(S(=O)(=O)N(C)C(C)CC)c1C.
What is the InChIKey of ethyl 4-[butan-2-yl(methyl)sulfamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The InChIKey is VRMUEIAOSDTORL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N2O4S/c1-7-9(3)16(6)21(18,19)13-10(4)12(15-11(13)5)14(17)20-8-2/h9,15H,7-8H2,1-6H3.
What are the key properties of ethyl 4-[butan-2-yl(methyl)sulfamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
ethyl 4-[butan-2-yl(methyl)sulfamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate has a molecular weight of 316.42 g/mol, XLogP of 2.23, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[butan-2-yl(methyl)sulfamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 80738995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).