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

C21H18ClN3O5S — CID 11957282

IUPACethyl 5-[5-amino-3-(4-chlorophenyl)pyrazol-1-yl]sulfonyl-3-methyl-1-benzofuran-2-carboxylate
SMILESCCOC(=O)c1oc2ccc(S(=O)(=O)n3nc(-c4ccc(Cl)cc4)cc3N)cc2c1C
InChIInChI=1S/C21H18ClN3O5S/c1-3-29-21(26)20-12(2)16-10-15(8-9-18(16)30-20)31(27,28)25-19(23)11-17(24-25)13-4-6-14(22)7-5-13/h4-11H,3,23H2,1-2H3
InChIKeyIBKNPINCBIKLBX-UHFFFAOYSA-N
MW459.91 g/mol
LogP4.25
Rot. Bonds5

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

ethyl 5-[5-amino-3-(4-chlorophenyl)pyrazol-1-yl]sulfonyl-3-methyl-1-benzofuran-2-carboxylate (PubChem CID 11957282) has the molecular formula C21H18ClN3O5S and a molecular weight of 459.91 g/mol. Its IUPAC name is ethyl 5-[5-amino-3-(4-chlorophenyl)pyrazol-1-yl]sulfonyl-3-methyl-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-[5-amino-3-(4-chlorophenyl)pyrazol-1-yl]sulfonyl-3-methyl-1-benzofuran-2-carboxylate
PubChem CID11957282
Molecular FormulaC21H18ClN3O5S
Molecular Weight459.91 g/mol
Exact Mass459.07
IUPAC Nameethyl 5-[5-amino-3-(4-chlorophenyl)pyrazol-1-yl]sulfonyl-3-methyl-1-benzofuran-2-carboxylate
SMILESCCOC(=O)c1oc2ccc(S(=O)(=O)n3nc(-c4ccc(Cl)cc4)cc3N)cc2c1C
InChIInChI=1S/C21H18ClN3O5S/c1-3-29-21(26)20-12(2)16-10-15(8-9-18(16)30-20)31(27,28)25-19(23)11-17(24-25)13-4-6-14(22)7-5-13/h4-11H,3,23H2,1-2H3
InChIKeyIBKNPINCBIKLBX-UHFFFAOYSA-N
XLogP4.25
TPSA117.42 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.91
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[5-amino-3-(4-chlorophenyl)pyrazol-1-yl]sulfonyl-3-methyl-1-benzofuran-2-carboxylate?
The IUPAC name of ethyl 5-[5-amino-3-(4-chlorophenyl)pyrazol-1-yl]sulfonyl-3-methyl-1-benzofuran-2-carboxylate (CID 11957282) is ethyl 5-[5-amino-3-(4-chlorophenyl)pyrazol-1-yl]sulfonyl-3-methyl-1-benzofuran-2-carboxylate.
What is the SMILES notation for ethyl 5-[5-amino-3-(4-chlorophenyl)pyrazol-1-yl]sulfonyl-3-methyl-1-benzofuran-2-carboxylate?
The canonical SMILES for ethyl 5-[5-amino-3-(4-chlorophenyl)pyrazol-1-yl]sulfonyl-3-methyl-1-benzofuran-2-carboxylate is CCOC(=O)c1oc2ccc(S(=O)(=O)n3nc(-c4ccc(Cl)cc4)cc3N)cc2c1C.
What is the InChIKey of ethyl 5-[5-amino-3-(4-chlorophenyl)pyrazol-1-yl]sulfonyl-3-methyl-1-benzofuran-2-carboxylate?
The InChIKey is IBKNPINCBIKLBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN3O5S/c1-3-29-21(26)20-12(2)16-10-15(8-9-18(16)30-20)31(27,28)25-19(23)11-17(24-25)13-4-6-14(22)7-5-13/h4-11H,3,23H2,1-2H3.
What are the key properties of ethyl 5-[5-amino-3-(4-chlorophenyl)pyrazol-1-yl]sulfonyl-3-methyl-1-benzofuran-2-carboxylate?
ethyl 5-[5-amino-3-(4-chlorophenyl)pyrazol-1-yl]sulfonyl-3-methyl-1-benzofuran-2-carboxylate has a molecular weight of 459.91 g/mol, XLogP of 4.25, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[5-amino-3-(4-chlorophenyl)pyrazol-1-yl]sulfonyl-3-methyl-1-benzofuran-2-carboxylate is sourced from PubChem (CID 11957282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).