ethyl 3-methyl-5-[(3-propan-2-ylphenyl)sulfonylamino]-1-benzofuran-2-carboxylate

C21H23NO5S — CID 145274263

IUPACethyl 3-methyl-5-[(3-propan-2-ylphenyl)sulfonylamino]-1-benzofuran-2-carboxylate
SMILESCCOC(=O)c1oc2ccc(NS(=O)(=O)c3cccc(C(C)C)c3)cc2c1C
InChIInChI=1S/C21H23NO5S/c1-5-26-21(23)20-14(4)18-12-16(9-10-19(18)27-20)22-28(24,25)17-8-6-7-15(11-17)13(2)3/h6-13,22H,5H2,1-4H3
InChIKeyVIXMWMKIWSAVPD-UHFFFAOYSA-N
MW401.48 g/mol
LogP4.84
Rot. Bonds6

About ethyl 3-methyl-5-[(3-propan-2-ylphenyl)sulfonylamino]-1-benzofuran-2-carboxylate

ethyl 3-methyl-5-[(3-propan-2-ylphenyl)sulfonylamino]-1-benzofuran-2-carboxylate (PubChem CID 145274263) has the molecular formula C21H23NO5S and a molecular weight of 401.48 g/mol. Its IUPAC name is ethyl 3-methyl-5-[(3-propan-2-ylphenyl)sulfonylamino]-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-methyl-5-[(3-propan-2-ylphenyl)sulfonylamino]-1-benzofuran-2-carboxylate
PubChem CID145274263
Molecular FormulaC21H23NO5S
Molecular Weight401.48 g/mol
Exact Mass401.13
IUPAC Nameethyl 3-methyl-5-[(3-propan-2-ylphenyl)sulfonylamino]-1-benzofuran-2-carboxylate
SMILESCCOC(=O)c1oc2ccc(NS(=O)(=O)c3cccc(C(C)C)c3)cc2c1C
InChIInChI=1S/C21H23NO5S/c1-5-26-21(23)20-14(4)18-12-16(9-10-19(18)27-20)22-28(24,25)17-8-6-7-15(11-17)13(2)3/h6-13,22H,5H2,1-4H3
InChIKeyVIXMWMKIWSAVPD-UHFFFAOYSA-N
XLogP4.84
TPSA85.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.48
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 3-methyl-5-(naphthalen-2-ylsulfamoyl)-1-benzofuran-2-carboxylate
CID 169244642
ethyl 5-[(4-bromophenyl)sulfonylamino]-3-methyl-1-benzofuran-2-carboxylate
CID 127048856
ethyl 5-[1-(3-hydroxyphenyl)ethylsulfamoyl]-3-methyl-1-benzofuran-2-carboxylate
CID 170307497
ethyl 5-[[4-(1,3-benzothiazol-2-yl)phenyl]sulfamoyl]-3-methyl-1-benzofuran-2-carboxylate
CID 46381103
ethyl 3-methyl-5-[(2-phenylacetyl)sulfamoyl]-1-benzofuran-2-carboxylate
CID 169244624
ethyl 3-methyl-5-[2-[3-(methylamino)phenyl]ethylsulfamoyl]-1-benzofuran-2-carboxylate
CID 170307542
3-[(3-ethoxycarbonyl-2-propyl-1-benzofuran-5-yl)sulfamoyl]benzoic acid
CID 25041888
ethyl 5-[[1-(aminomethyl)cyclopentyl]sulfamoyl]-3-methyl-1-benzofuran-2-carboxylate
CID 120875134
ethyl 5-[2-(3-hydroxyphenyl)ethylsulfamoyl]-3-methyl-1-benzofuran-2-carboxylate
CID 169244621
ethyl 3-[(4-propan-2-ylphenyl)sulfonylamino]benzoate
CID 8823779
ethyl 5-[(6-methoxy-1,3-dimethyl-2-oxobenzimidazol-5-yl)sulfamoyl]-3-methyl-1-benzofuran-2-carboxylate
CID 20962018
propyl 5-(benzenesulfonamido)-2-methyl-1-benzofuran-3-carboxylate
CID 25043109

Frequently Asked Questions

What is the IUPAC name of ethyl 3-methyl-5-[(3-propan-2-ylphenyl)sulfonylamino]-1-benzofuran-2-carboxylate?
The IUPAC name of ethyl 3-methyl-5-[(3-propan-2-ylphenyl)sulfonylamino]-1-benzofuran-2-carboxylate (CID 145274263) is ethyl 3-methyl-5-[(3-propan-2-ylphenyl)sulfonylamino]-1-benzofuran-2-carboxylate.
What is the SMILES notation for ethyl 3-methyl-5-[(3-propan-2-ylphenyl)sulfonylamino]-1-benzofuran-2-carboxylate?
The canonical SMILES for ethyl 3-methyl-5-[(3-propan-2-ylphenyl)sulfonylamino]-1-benzofuran-2-carboxylate is CCOC(=O)c1oc2ccc(NS(=O)(=O)c3cccc(C(C)C)c3)cc2c1C.
What is the InChIKey of ethyl 3-methyl-5-[(3-propan-2-ylphenyl)sulfonylamino]-1-benzofuran-2-carboxylate?
The InChIKey is VIXMWMKIWSAVPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO5S/c1-5-26-21(23)20-14(4)18-12-16(9-10-19(18)27-20)22-28(24,25)17-8-6-7-15(11-17)13(2)3/h6-13,22H,5H2,1-4H3.
What are the key properties of ethyl 3-methyl-5-[(3-propan-2-ylphenyl)sulfonylamino]-1-benzofuran-2-carboxylate?
ethyl 3-methyl-5-[(3-propan-2-ylphenyl)sulfonylamino]-1-benzofuran-2-carboxylate has a molecular weight of 401.48 g/mol, XLogP of 4.84, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-methyl-5-[(3-propan-2-ylphenyl)sulfonylamino]-1-benzofuran-2-carboxylate is sourced from PubChem (CID 145274263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).