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

C16H22N2O5S — CID 20938522

IUPACethyl 4-[3-(furan-2-yl)propylsulfamoyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)NCCCc1ccco1
InChIInChI=1S/C16H22N2O5S/c1-4-22-16(19)14-11(2)18-12(3)15(14)24(20,21)17-9-5-7-13-8-6-10-23-13/h6,8,10,17-18H,4-5,7,9H2,1-3H3
InChIKeyFBOAWKBCBYACNF-UHFFFAOYSA-N
MW354.43 g/mol
LogP2.31
Rot. Bonds8

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

ethyl 4-[3-(furan-2-yl)propylsulfamoyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate (PubChem CID 20938522) has the molecular formula C16H22N2O5S and a molecular weight of 354.43 g/mol. Its IUPAC name is ethyl 4-[3-(furan-2-yl)propylsulfamoyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-[3-(furan-2-yl)propylsulfamoyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate
PubChem CID20938522
Molecular FormulaC16H22N2O5S
Molecular Weight354.43 g/mol
Exact Mass354.12
IUPAC Nameethyl 4-[3-(furan-2-yl)propylsulfamoyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)NCCCc1ccco1
InChIInChI=1S/C16H22N2O5S/c1-4-22-16(19)14-11(2)18-12(3)15(14)24(20,21)17-9-5-7-13-8-6-10-23-13/h6,8,10,17-18H,4-5,7,9H2,1-3H3
InChIKeyFBOAWKBCBYACNF-UHFFFAOYSA-N
XLogP2.31
TPSA101.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.43
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-(furan-2-yl)propylsulfamoyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 4-[3-(furan-2-yl)propylsulfamoyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate (CID 20938522) is ethyl 4-[3-(furan-2-yl)propylsulfamoyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 4-[3-(furan-2-yl)propylsulfamoyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 4-[3-(furan-2-yl)propylsulfamoyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate is CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)NCCCc1ccco1.
What is the InChIKey of ethyl 4-[3-(furan-2-yl)propylsulfamoyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate?
The InChIKey is FBOAWKBCBYACNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O5S/c1-4-22-16(19)14-11(2)18-12(3)15(14)24(20,21)17-9-5-7-13-8-6-10-23-13/h6,8,10,17-18H,4-5,7,9H2,1-3H3.
What are the key properties of ethyl 4-[3-(furan-2-yl)propylsulfamoyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate?
ethyl 4-[3-(furan-2-yl)propylsulfamoyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate has a molecular weight of 354.43 g/mol, XLogP of 2.31, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-(furan-2-yl)propylsulfamoyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 20938522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).