ethyl 5-[[3-[(4-chlorophenyl)methyl]oxolan-3-yl]sulfamoyl]-2-methyl-1H-pyrrole-3-carboxylate

C19H23ClN2O5S — CID 166007286

IUPACethyl 5-[[3-[(4-chlorophenyl)methyl]oxolan-3-yl]sulfamoyl]-2-methyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1cc(S(=O)(=O)NC2(Cc3ccc(Cl)cc3)CCOC2)[nH]c1C
InChIInChI=1S/C19H23ClN2O5S/c1-3-27-18(23)16-10-17(21-13(16)2)28(24,25)22-19(8-9-26-12-19)11-14-4-6-15(20)7-5-14/h4-7,10,21-22H,3,8-9,11-12H2,1-2H3
InChIKeyWSCJDGUBDPCUAD-UHFFFAOYSA-N
MW426.92 g/mol
LogP2.83
Rot. Bonds7

About ethyl 5-[[3-[(4-chlorophenyl)methyl]oxolan-3-yl]sulfamoyl]-2-methyl-1H-pyrrole-3-carboxylate

ethyl 5-[[3-[(4-chlorophenyl)methyl]oxolan-3-yl]sulfamoyl]-2-methyl-1H-pyrrole-3-carboxylate (PubChem CID 166007286) has the molecular formula C19H23ClN2O5S and a molecular weight of 426.92 g/mol. Its IUPAC name is ethyl 5-[[3-[(4-chlorophenyl)methyl]oxolan-3-yl]sulfamoyl]-2-methyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[[3-[(4-chlorophenyl)methyl]oxolan-3-yl]sulfamoyl]-2-methyl-1H-pyrrole-3-carboxylate
PubChem CID166007286
Molecular FormulaC19H23ClN2O5S
Molecular Weight426.92 g/mol
Exact Mass426.10
IUPAC Nameethyl 5-[[3-[(4-chlorophenyl)methyl]oxolan-3-yl]sulfamoyl]-2-methyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1cc(S(=O)(=O)NC2(Cc3ccc(Cl)cc3)CCOC2)[nH]c1C
InChIInChI=1S/C19H23ClN2O5S/c1-3-27-18(23)16-10-17(21-13(16)2)28(24,25)22-19(8-9-26-12-19)11-14-4-6-15(20)7-5-14/h4-7,10,21-22H,3,8-9,11-12H2,1-2H3
InChIKeyWSCJDGUBDPCUAD-UHFFFAOYSA-N
XLogP2.83
TPSA97.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.92
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[[3-[(4-chlorophenyl)methyl]oxolan-3-yl]sulfamoyl]-2-methyl-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 5-[[3-[(4-chlorophenyl)methyl]oxolan-3-yl]sulfamoyl]-2-methyl-1H-pyrrole-3-carboxylate (CID 166007286) is ethyl 5-[[3-[(4-chlorophenyl)methyl]oxolan-3-yl]sulfamoyl]-2-methyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 5-[[3-[(4-chlorophenyl)methyl]oxolan-3-yl]sulfamoyl]-2-methyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 5-[[3-[(4-chlorophenyl)methyl]oxolan-3-yl]sulfamoyl]-2-methyl-1H-pyrrole-3-carboxylate is CCOC(=O)c1cc(S(=O)(=O)NC2(Cc3ccc(Cl)cc3)CCOC2)[nH]c1C.
What is the InChIKey of ethyl 5-[[3-[(4-chlorophenyl)methyl]oxolan-3-yl]sulfamoyl]-2-methyl-1H-pyrrole-3-carboxylate?
The InChIKey is WSCJDGUBDPCUAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClN2O5S/c1-3-27-18(23)16-10-17(21-13(16)2)28(24,25)22-19(8-9-26-12-19)11-14-4-6-15(20)7-5-14/h4-7,10,21-22H,3,8-9,11-12H2,1-2H3.
What are the key properties of ethyl 5-[[3-[(4-chlorophenyl)methyl]oxolan-3-yl]sulfamoyl]-2-methyl-1H-pyrrole-3-carboxylate?
ethyl 5-[[3-[(4-chlorophenyl)methyl]oxolan-3-yl]sulfamoyl]-2-methyl-1H-pyrrole-3-carboxylate has a molecular weight of 426.92 g/mol, XLogP of 2.83, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[[3-[(4-chlorophenyl)methyl]oxolan-3-yl]sulfamoyl]-2-methyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 166007286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).