2-[4-(dimethylsulfamoyl)phenoxy]ethyl 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate

C21H21N3O6S — CID 24523807

IUPAC2-[4-(dimethylsulfamoyl)phenoxy]ethyl 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate
SMILESCc1oc(-n2cccc2)c(C#N)c1C(=O)OCCOc1ccc(S(=O)(=O)N(C)C)cc1
InChIInChI=1S/C21H21N3O6S/c1-15-19(18(14-22)20(30-15)24-10-4-5-11-24)21(25)29-13-12-28-16-6-8-17(9-7-16)31(26,27)23(2)3/h4-11H,12-13H2,1-3H3
InChIKeyBMKQKNGAQSQITB-UHFFFAOYSA-N
MW443.48 g/mol
LogP2.74
Rot. Bonds8

About 2-[4-(dimethylsulfamoyl)phenoxy]ethyl 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate

2-[4-(dimethylsulfamoyl)phenoxy]ethyl 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate (PubChem CID 24523807) has the molecular formula C21H21N3O6S and a molecular weight of 443.48 g/mol. Its IUPAC name is 2-[4-(dimethylsulfamoyl)phenoxy]ethyl 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate.

Molecular Properties

Compound Name2-[4-(dimethylsulfamoyl)phenoxy]ethyl 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate
PubChem CID24523807
Molecular FormulaC21H21N3O6S
Molecular Weight443.48 g/mol
Exact Mass443.12
IUPAC Name2-[4-(dimethylsulfamoyl)phenoxy]ethyl 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate
SMILESCc1oc(-n2cccc2)c(C#N)c1C(=O)OCCOc1ccc(S(=O)(=O)N(C)C)cc1
InChIInChI=1S/C21H21N3O6S/c1-15-19(18(14-22)20(30-15)24-10-4-5-11-24)21(25)29-13-12-28-16-6-8-17(9-7-16)31(26,27)23(2)3/h4-11H,12-13H2,1-3H3
InChIKeyBMKQKNGAQSQITB-UHFFFAOYSA-N
XLogP2.74
TPSA114.77 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.48
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_F(5)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2-ethoxyphenyl)methyl 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate
CID 8782766
(3-cyanophenyl) 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate
CID 18196714
(5-phenyl-1,3-oxazol-2-yl)methyl 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate
CID 8782742
4-cyano-N-[2-(2-fluorophenoxy)ethyl]-N,2-dimethyl-5-pyrrol-1-ylfuran-3-carboxamide
CID 17420576
[2-(2-methylpropylcarbamoylamino)-2-oxoethyl] 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate
CID 8782701
2-(4-chlorophenoxy)ethyl 4-(dimethylsulfamoyl)benzoate
CID 2602447
[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate
CID 8782461
[2-(2,4-dimethylanilino)-2-oxoethyl] 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate
CID 8782524
2-[4-(dimethylsulfamoyl)phenoxy]ethyl 3-fluoro-4-methylbenzoate
CID 9381384
2-[4-(dimethylsulfamoyl)phenoxy]ethyl 4-(5-methylpyrazol-1-yl)benzoate
CID 33073324
2-[4-(dimethylsulfamoyl)phenoxy]ethyl 2-ethyl-4-methylquinoline-3-carboxylate
CID 24522198
[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate
CID 8782648

Frequently Asked Questions

What is the IUPAC name of 2-[4-(dimethylsulfamoyl)phenoxy]ethyl 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate?
The IUPAC name of 2-[4-(dimethylsulfamoyl)phenoxy]ethyl 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate (CID 24523807) is 2-[4-(dimethylsulfamoyl)phenoxy]ethyl 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate.
What is the SMILES notation for 2-[4-(dimethylsulfamoyl)phenoxy]ethyl 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate?
The canonical SMILES for 2-[4-(dimethylsulfamoyl)phenoxy]ethyl 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate is Cc1oc(-n2cccc2)c(C#N)c1C(=O)OCCOc1ccc(S(=O)(=O)N(C)C)cc1.
What is the InChIKey of 2-[4-(dimethylsulfamoyl)phenoxy]ethyl 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate?
The InChIKey is BMKQKNGAQSQITB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O6S/c1-15-19(18(14-22)20(30-15)24-10-4-5-11-24)21(25)29-13-12-28-16-6-8-17(9-7-16)31(26,27)23(2)3/h4-11H,12-13H2,1-3H3.
What are the key properties of 2-[4-(dimethylsulfamoyl)phenoxy]ethyl 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate?
2-[4-(dimethylsulfamoyl)phenoxy]ethyl 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate has a molecular weight of 443.48 g/mol, XLogP of 2.74, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(dimethylsulfamoyl)phenoxy]ethyl 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate is sourced from PubChem (CID 24523807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).