[2-(difluoromethoxy)phenyl]methyl 4-(diethylsulfamoyl)-1-methylpyrrole-2-carboxylate

C18H22F2N2O5S — CID 46544901

IUPAC[2-(difluoromethoxy)phenyl]methyl 4-(diethylsulfamoyl)-1-methylpyrrole-2-carboxylate
SMILESCCN(CC)S(=O)(=O)c1cc(C(=O)OCc2ccccc2OC(F)F)n(C)c1
InChIInChI=1S/C18H22F2N2O5S/c1-4-22(5-2)28(24,25)14-10-15(21(3)11-14)17(23)26-12-13-8-6-7-9-16(13)27-18(19)20/h6-11,18H,4-5,12H2,1-3H3
InChIKeyLDVPAFYZYNQJSC-UHFFFAOYSA-N
MW416.45 g/mol
LogP3.01
Rot. Bonds9

About [2-(difluoromethoxy)phenyl]methyl 4-(diethylsulfamoyl)-1-methylpyrrole-2-carboxylate

[2-(difluoromethoxy)phenyl]methyl 4-(diethylsulfamoyl)-1-methylpyrrole-2-carboxylate (PubChem CID 46544901) has the molecular formula C18H22F2N2O5S and a molecular weight of 416.45 g/mol. Its IUPAC name is [2-(difluoromethoxy)phenyl]methyl 4-(diethylsulfamoyl)-1-methylpyrrole-2-carboxylate.

Molecular Properties

Compound Name[2-(difluoromethoxy)phenyl]methyl 4-(diethylsulfamoyl)-1-methylpyrrole-2-carboxylate
PubChem CID46544901
Molecular FormulaC18H22F2N2O5S
Molecular Weight416.45 g/mol
Exact Mass416.12
IUPAC Name[2-(difluoromethoxy)phenyl]methyl 4-(diethylsulfamoyl)-1-methylpyrrole-2-carboxylate
SMILESCCN(CC)S(=O)(=O)c1cc(C(=O)OCc2ccccc2OC(F)F)n(C)c1
InChIInChI=1S/C18H22F2N2O5S/c1-4-22(5-2)28(24,25)14-10-15(21(3)11-14)17(23)26-12-13-8-6-7-9-16(13)27-18(19)20/h6-11,18H,4-5,12H2,1-3H3
InChIKeyLDVPAFYZYNQJSC-UHFFFAOYSA-N
XLogP3.01
TPSA77.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.45
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(difluoromethoxy)phenyl]methyl 3-[methyl(propan-2-yl)sulfamoyl]benzoate
CID 46544000
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 4-(diethylsulfamoyl)-1-methylpyrrole-2-carboxylate
CID 27938078
[1-(2-methoxyanilino)-1-oxopropan-2-yl] 4-(diethylsulfamoyl)-1-methylpyrrole-2-carboxylate
CID 55463014
(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-(diethylsulfamoyl)-1-methylpyrrole-2-carboxylate
CID 55463077
(7-methoxy-2-oxochromen-4-yl)methyl 4-(diethylsulfamoyl)-1-methylpyrrole-2-carboxylate
CID 27938028
4-(diethylsulfamoyl)-N-[1-(2-methoxyphenyl)ethyl]-N,1-dimethylpyrrole-2-carboxamide
CID 43060756
4-(diethylsulfamoyl)-1-methyl-N-[2-(trifluoromethoxy)phenyl]pyrrole-2-carboxamide
CID 34162390
(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl 4-(diethylsulfamoyl)-1-methylpyrrole-2-carboxylate
CID 55497181
[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 4-(diethylsulfamoyl)-1-methylpyrrole-2-carboxylate
CID 46648720
[2-[ethyl-[(3-fluorophenyl)methyl]amino]-2-oxoethyl] 4-(diethylsulfamoyl)-1-methylpyrrole-2-carboxylate
CID 55462837
ethyl 4-[(2-methoxyphenyl)-methylsulfamoyl]-1-methylpyrrole-2-carboxylate
CID 22515821
(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 4-(diethylsulfamoyl)-1-methylpyrrole-2-carboxylate
CID 55463601

Frequently Asked Questions

What is the IUPAC name of [2-(difluoromethoxy)phenyl]methyl 4-(diethylsulfamoyl)-1-methylpyrrole-2-carboxylate?
The IUPAC name of [2-(difluoromethoxy)phenyl]methyl 4-(diethylsulfamoyl)-1-methylpyrrole-2-carboxylate (CID 46544901) is [2-(difluoromethoxy)phenyl]methyl 4-(diethylsulfamoyl)-1-methylpyrrole-2-carboxylate.
What is the SMILES notation for [2-(difluoromethoxy)phenyl]methyl 4-(diethylsulfamoyl)-1-methylpyrrole-2-carboxylate?
The canonical SMILES for [2-(difluoromethoxy)phenyl]methyl 4-(diethylsulfamoyl)-1-methylpyrrole-2-carboxylate is CCN(CC)S(=O)(=O)c1cc(C(=O)OCc2ccccc2OC(F)F)n(C)c1.
What is the InChIKey of [2-(difluoromethoxy)phenyl]methyl 4-(diethylsulfamoyl)-1-methylpyrrole-2-carboxylate?
The InChIKey is LDVPAFYZYNQJSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F2N2O5S/c1-4-22(5-2)28(24,25)14-10-15(21(3)11-14)17(23)26-12-13-8-6-7-9-16(13)27-18(19)20/h6-11,18H,4-5,12H2,1-3H3.
What are the key properties of [2-(difluoromethoxy)phenyl]methyl 4-(diethylsulfamoyl)-1-methylpyrrole-2-carboxylate?
[2-(difluoromethoxy)phenyl]methyl 4-(diethylsulfamoyl)-1-methylpyrrole-2-carboxylate has a molecular weight of 416.45 g/mol, XLogP of 3.01, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(difluoromethoxy)phenyl]methyl 4-(diethylsulfamoyl)-1-methylpyrrole-2-carboxylate is sourced from PubChem (CID 46544901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).