methyl 4-[furan-2-ylmethyl(3-morpholin-4-ylpropyl)sulfamoyl]-1H-pyrrole-2-carboxylate

C18H25N3O6S — CID 20938578

IUPACmethyl 4-[furan-2-ylmethyl(3-morpholin-4-ylpropyl)sulfamoyl]-1H-pyrrole-2-carboxylate
SMILESCOC(=O)c1cc(S(=O)(=O)N(CCCN2CCOCC2)Cc2ccco2)c[nH]1
InChIInChI=1S/C18H25N3O6S/c1-25-18(22)17-12-16(13-19-17)28(23,24)21(14-15-4-2-9-27-15)6-3-5-20-7-10-26-11-8-20/h2,4,9,12-13,19H,3,5-8,10-11,14H2,1H3
InChIKeyNTXUJDYKGVURHB-UHFFFAOYSA-N
MW411.48 g/mol
LogP1.31
Rot. Bonds9

About methyl 4-[furan-2-ylmethyl(3-morpholin-4-ylpropyl)sulfamoyl]-1H-pyrrole-2-carboxylate

methyl 4-[furan-2-ylmethyl(3-morpholin-4-ylpropyl)sulfamoyl]-1H-pyrrole-2-carboxylate (PubChem CID 20938578) has the molecular formula C18H25N3O6S and a molecular weight of 411.48 g/mol. Its IUPAC name is methyl 4-[furan-2-ylmethyl(3-morpholin-4-ylpropyl)sulfamoyl]-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[furan-2-ylmethyl(3-morpholin-4-ylpropyl)sulfamoyl]-1H-pyrrole-2-carboxylate
PubChem CID20938578
Molecular FormulaC18H25N3O6S
Molecular Weight411.48 g/mol
Exact Mass411.15
IUPAC Namemethyl 4-[furan-2-ylmethyl(3-morpholin-4-ylpropyl)sulfamoyl]-1H-pyrrole-2-carboxylate
SMILESCOC(=O)c1cc(S(=O)(=O)N(CCCN2CCOCC2)Cc2ccco2)c[nH]1
InChIInChI=1S/C18H25N3O6S/c1-25-18(22)17-12-16(13-19-17)28(23,24)21(14-15-4-2-9-27-15)6-3-5-20-7-10-26-11-8-20/h2,4,9,12-13,19H,3,5-8,10-11,14H2,1H3
InChIKeyNTXUJDYKGVURHB-UHFFFAOYSA-N
XLogP1.31
TPSA105.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.48
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[furan-2-ylmethyl(3-morpholin-4-ylpropyl)sulfamoyl]-1H-pyrrole-2-carboxylate?
The IUPAC name of methyl 4-[furan-2-ylmethyl(3-morpholin-4-ylpropyl)sulfamoyl]-1H-pyrrole-2-carboxylate (CID 20938578) is methyl 4-[furan-2-ylmethyl(3-morpholin-4-ylpropyl)sulfamoyl]-1H-pyrrole-2-carboxylate.
What is the SMILES notation for methyl 4-[furan-2-ylmethyl(3-morpholin-4-ylpropyl)sulfamoyl]-1H-pyrrole-2-carboxylate?
The canonical SMILES for methyl 4-[furan-2-ylmethyl(3-morpholin-4-ylpropyl)sulfamoyl]-1H-pyrrole-2-carboxylate is COC(=O)c1cc(S(=O)(=O)N(CCCN2CCOCC2)Cc2ccco2)c[nH]1.
What is the InChIKey of methyl 4-[furan-2-ylmethyl(3-morpholin-4-ylpropyl)sulfamoyl]-1H-pyrrole-2-carboxylate?
The InChIKey is NTXUJDYKGVURHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O6S/c1-25-18(22)17-12-16(13-19-17)28(23,24)21(14-15-4-2-9-27-15)6-3-5-20-7-10-26-11-8-20/h2,4,9,12-13,19H,3,5-8,10-11,14H2,1H3.
What are the key properties of methyl 4-[furan-2-ylmethyl(3-morpholin-4-ylpropyl)sulfamoyl]-1H-pyrrole-2-carboxylate?
methyl 4-[furan-2-ylmethyl(3-morpholin-4-ylpropyl)sulfamoyl]-1H-pyrrole-2-carboxylate has a molecular weight of 411.48 g/mol, XLogP of 1.31, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[furan-2-ylmethyl(3-morpholin-4-ylpropyl)sulfamoyl]-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 20938578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).