ethyl 6-[(2-cyclohexyl-5-methylpyrazol-3-yl)sulfamoyl]-1-benzofuran-2-carboxylate

C21H25N3O5S — CID 155233784

IUPACethyl 6-[(2-cyclohexyl-5-methylpyrazol-3-yl)sulfamoyl]-1-benzofuran-2-carboxylate
SMILESCCOC(=O)c1cc2ccc(S(=O)(=O)Nc3cc(C)nn3C3CCCCC3)cc2o1
InChIInChI=1S/C21H25N3O5S/c1-3-28-21(25)19-12-15-9-10-17(13-18(15)29-19)30(26,27)23-20-11-14(2)22-24(20)16-7-5-4-6-8-16/h9-13,16,23H,3-8H2,1-2H3
InChIKeyVCVRRVFCROGUOU-UHFFFAOYSA-N
MW431.51 g/mol
LogP4.42
Rot. Bonds6

About ethyl 6-[(2-cyclohexyl-5-methylpyrazol-3-yl)sulfamoyl]-1-benzofuran-2-carboxylate

ethyl 6-[(2-cyclohexyl-5-methylpyrazol-3-yl)sulfamoyl]-1-benzofuran-2-carboxylate (PubChem CID 155233784) has the molecular formula C21H25N3O5S and a molecular weight of 431.51 g/mol. Its IUPAC name is ethyl 6-[(2-cyclohexyl-5-methylpyrazol-3-yl)sulfamoyl]-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Nameethyl 6-[(2-cyclohexyl-5-methylpyrazol-3-yl)sulfamoyl]-1-benzofuran-2-carboxylate
PubChem CID155233784
Molecular FormulaC21H25N3O5S
Molecular Weight431.51 g/mol
Exact Mass431.15
IUPAC Nameethyl 6-[(2-cyclohexyl-5-methylpyrazol-3-yl)sulfamoyl]-1-benzofuran-2-carboxylate
SMILESCCOC(=O)c1cc2ccc(S(=O)(=O)Nc3cc(C)nn3C3CCCCC3)cc2o1
InChIInChI=1S/C21H25N3O5S/c1-3-28-21(25)19-12-15-9-10-17(13-18(15)29-19)30(26,27)23-20-11-14(2)22-24(20)16-7-5-4-6-8-16/h9-13,16,23H,3-8H2,1-2H3
InChIKeyVCVRRVFCROGUOU-UHFFFAOYSA-N
XLogP4.42
TPSA103.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.51
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-[(2-cyclohexyl-5-methylpyrazol-3-yl)sulfamoyl]-1-benzofuran-2-carboxylate?
The IUPAC name of ethyl 6-[(2-cyclohexyl-5-methylpyrazol-3-yl)sulfamoyl]-1-benzofuran-2-carboxylate (CID 155233784) is ethyl 6-[(2-cyclohexyl-5-methylpyrazol-3-yl)sulfamoyl]-1-benzofuran-2-carboxylate.
What is the SMILES notation for ethyl 6-[(2-cyclohexyl-5-methylpyrazol-3-yl)sulfamoyl]-1-benzofuran-2-carboxylate?
The canonical SMILES for ethyl 6-[(2-cyclohexyl-5-methylpyrazol-3-yl)sulfamoyl]-1-benzofuran-2-carboxylate is CCOC(=O)c1cc2ccc(S(=O)(=O)Nc3cc(C)nn3C3CCCCC3)cc2o1.
What is the InChIKey of ethyl 6-[(2-cyclohexyl-5-methylpyrazol-3-yl)sulfamoyl]-1-benzofuran-2-carboxylate?
The InChIKey is VCVRRVFCROGUOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O5S/c1-3-28-21(25)19-12-15-9-10-17(13-18(15)29-19)30(26,27)23-20-11-14(2)22-24(20)16-7-5-4-6-8-16/h9-13,16,23H,3-8H2,1-2H3.
What are the key properties of ethyl 6-[(2-cyclohexyl-5-methylpyrazol-3-yl)sulfamoyl]-1-benzofuran-2-carboxylate?
ethyl 6-[(2-cyclohexyl-5-methylpyrazol-3-yl)sulfamoyl]-1-benzofuran-2-carboxylate has a molecular weight of 431.51 g/mol, XLogP of 4.42, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[(2-cyclohexyl-5-methylpyrazol-3-yl)sulfamoyl]-1-benzofuran-2-carboxylate is sourced from PubChem (CID 155233784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).