methyl 4-methyl-3-[(5-methylfuran-2-yl)methyl-propan-2-ylsulfamoyl]benzoate

C18H23NO5S — CID 55819331

IUPACmethyl 4-methyl-3-[(5-methylfuran-2-yl)methyl-propan-2-ylsulfamoyl]benzoate
SMILESCOC(=O)c1ccc(C)c(S(=O)(=O)N(Cc2ccc(C)o2)C(C)C)c1
InChIInChI=1S/C18H23NO5S/c1-12(2)19(11-16-9-7-14(4)24-16)25(21,22)17-10-15(18(20)23-5)8-6-13(17)3/h6-10,12H,11H2,1-5H3
InChIKeyVATISNPBROTWKU-UHFFFAOYSA-N
MW365.45 g/mol
LogP3.28
Rot. Bonds6

About methyl 4-methyl-3-[(5-methylfuran-2-yl)methyl-propan-2-ylsulfamoyl]benzoate

methyl 4-methyl-3-[(5-methylfuran-2-yl)methyl-propan-2-ylsulfamoyl]benzoate (PubChem CID 55819331) has the molecular formula C18H23NO5S and a molecular weight of 365.45 g/mol. Its IUPAC name is methyl 4-methyl-3-[(5-methylfuran-2-yl)methyl-propan-2-ylsulfamoyl]benzoate.

Molecular Properties

Compound Namemethyl 4-methyl-3-[(5-methylfuran-2-yl)methyl-propan-2-ylsulfamoyl]benzoate
PubChem CID55819331
Molecular FormulaC18H23NO5S
Molecular Weight365.45 g/mol
Exact Mass365.13
IUPAC Namemethyl 4-methyl-3-[(5-methylfuran-2-yl)methyl-propan-2-ylsulfamoyl]benzoate
SMILESCOC(=O)c1ccc(C)c(S(=O)(=O)N(Cc2ccc(C)o2)C(C)C)c1
InChIInChI=1S/C18H23NO5S/c1-12(2)19(11-16-9-7-14(4)24-16)25(21,22)17-10-15(18(20)23-5)8-6-13(17)3/h6-10,12H,11H2,1-5H3
InChIKeyVATISNPBROTWKU-UHFFFAOYSA-N
XLogP3.28
TPSA76.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.45
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-methyl-3-[(5-methylfuran-2-yl)methyl-propan-2-ylsulfamoyl]benzoate?
The IUPAC name of methyl 4-methyl-3-[(5-methylfuran-2-yl)methyl-propan-2-ylsulfamoyl]benzoate (CID 55819331) is methyl 4-methyl-3-[(5-methylfuran-2-yl)methyl-propan-2-ylsulfamoyl]benzoate.
What is the SMILES notation for methyl 4-methyl-3-[(5-methylfuran-2-yl)methyl-propan-2-ylsulfamoyl]benzoate?
The canonical SMILES for methyl 4-methyl-3-[(5-methylfuran-2-yl)methyl-propan-2-ylsulfamoyl]benzoate is COC(=O)c1ccc(C)c(S(=O)(=O)N(Cc2ccc(C)o2)C(C)C)c1.
What is the InChIKey of methyl 4-methyl-3-[(5-methylfuran-2-yl)methyl-propan-2-ylsulfamoyl]benzoate?
The InChIKey is VATISNPBROTWKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO5S/c1-12(2)19(11-16-9-7-14(4)24-16)25(21,22)17-10-15(18(20)23-5)8-6-13(17)3/h6-10,12H,11H2,1-5H3.
What are the key properties of methyl 4-methyl-3-[(5-methylfuran-2-yl)methyl-propan-2-ylsulfamoyl]benzoate?
methyl 4-methyl-3-[(5-methylfuran-2-yl)methyl-propan-2-ylsulfamoyl]benzoate has a molecular weight of 365.45 g/mol, XLogP of 3.28, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methyl-3-[(5-methylfuran-2-yl)methyl-propan-2-ylsulfamoyl]benzoate is sourced from PubChem (CID 55819331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).