ethyl 5-[5-amino-3-(4-methoxyphenyl)pyrazol-1-yl]sulfonyl-3-methyl-1-benzofuran-2-carboxylate

C22H21N3O6S — CID 5309682

IUPACethyl 5-[5-amino-3-(4-methoxyphenyl)pyrazol-1-yl]sulfonyl-3-methyl-1-benzofuran-2-carboxylate
SMILESCCOC(=O)c1oc2ccc(S(=O)(=O)n3nc(-c4ccc(OC)cc4)cc3N)cc2c1C
InChIInChI=1S/C22H21N3O6S/c1-4-30-22(26)21-13(2)17-11-16(9-10-19(17)31-21)32(27,28)25-20(23)12-18(24-25)14-5-7-15(29-3)8-6-14/h5-12H,4,23H2,1-3H3
InChIKeyIBJODYJHLBMPRM-UHFFFAOYSA-N
MW455.49 g/mol
LogP3.61
Rot. Bonds6

About ethyl 5-[5-amino-3-(4-methoxyphenyl)pyrazol-1-yl]sulfonyl-3-methyl-1-benzofuran-2-carboxylate

ethyl 5-[5-amino-3-(4-methoxyphenyl)pyrazol-1-yl]sulfonyl-3-methyl-1-benzofuran-2-carboxylate (PubChem CID 5309682) has the molecular formula C22H21N3O6S and a molecular weight of 455.49 g/mol. Its IUPAC name is ethyl 5-[5-amino-3-(4-methoxyphenyl)pyrazol-1-yl]sulfonyl-3-methyl-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-[5-amino-3-(4-methoxyphenyl)pyrazol-1-yl]sulfonyl-3-methyl-1-benzofuran-2-carboxylate
PubChem CID5309682
Molecular FormulaC22H21N3O6S
Molecular Weight455.49 g/mol
Exact Mass455.12
IUPAC Nameethyl 5-[5-amino-3-(4-methoxyphenyl)pyrazol-1-yl]sulfonyl-3-methyl-1-benzofuran-2-carboxylate
SMILESCCOC(=O)c1oc2ccc(S(=O)(=O)n3nc(-c4ccc(OC)cc4)cc3N)cc2c1C
InChIInChI=1S/C22H21N3O6S/c1-4-30-22(26)21-13(2)17-11-16(9-10-19(17)31-21)32(27,28)25-20(23)12-18(24-25)14-5-7-15(29-3)8-6-14/h5-12H,4,23H2,1-3H3
InChIKeyIBJODYJHLBMPRM-UHFFFAOYSA-N
XLogP3.61
TPSA126.65 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.49
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze ethyl 5-[5-amino-3-(4-methoxyphenyl)pyrazol-1-yl]sulfonyl-3-methyl-1-benzofuran-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[5-amino-3-(4-methoxyphenyl)pyrazol-1-yl]sulfonyl-3-methyl-1-benzofuran-2-carboxylate?
The IUPAC name of ethyl 5-[5-amino-3-(4-methoxyphenyl)pyrazol-1-yl]sulfonyl-3-methyl-1-benzofuran-2-carboxylate (CID 5309682) is ethyl 5-[5-amino-3-(4-methoxyphenyl)pyrazol-1-yl]sulfonyl-3-methyl-1-benzofuran-2-carboxylate.
What is the SMILES notation for ethyl 5-[5-amino-3-(4-methoxyphenyl)pyrazol-1-yl]sulfonyl-3-methyl-1-benzofuran-2-carboxylate?
The canonical SMILES for ethyl 5-[5-amino-3-(4-methoxyphenyl)pyrazol-1-yl]sulfonyl-3-methyl-1-benzofuran-2-carboxylate is CCOC(=O)c1oc2ccc(S(=O)(=O)n3nc(-c4ccc(OC)cc4)cc3N)cc2c1C.
What is the InChIKey of ethyl 5-[5-amino-3-(4-methoxyphenyl)pyrazol-1-yl]sulfonyl-3-methyl-1-benzofuran-2-carboxylate?
The InChIKey is IBJODYJHLBMPRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O6S/c1-4-30-22(26)21-13(2)17-11-16(9-10-19(17)31-21)32(27,28)25-20(23)12-18(24-25)14-5-7-15(29-3)8-6-14/h5-12H,4,23H2,1-3H3.
What are the key properties of ethyl 5-[5-amino-3-(4-methoxyphenyl)pyrazol-1-yl]sulfonyl-3-methyl-1-benzofuran-2-carboxylate?
ethyl 5-[5-amino-3-(4-methoxyphenyl)pyrazol-1-yl]sulfonyl-3-methyl-1-benzofuran-2-carboxylate has a molecular weight of 455.49 g/mol, XLogP of 3.61, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[5-amino-3-(4-methoxyphenyl)pyrazol-1-yl]sulfonyl-3-methyl-1-benzofuran-2-carboxylate is sourced from PubChem (CID 5309682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).